 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/crystal_H2Qmutation_Zn_high_de.com
 Output=/home/long/gaussian/Cu_coord output1/crystal_H2Qmutation_Zn_high_de.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-23055.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=     23058.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                17-Apr-2020 
 ******************************************
 %chk=crystal_H2Qmutation_Zn_high_de.chk
 -------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity
 -------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 -------------------
 Title Card Required
 -------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 1
 C                    -1   -4.45271   0.60382   0.79236 
 C                    0    -5.56065   0.32813  -0.22831 
 C                    0    -5.22477  -0.81125  -1.21158 
 C                    0    -3.87832  -0.6677   -1.91353 
 O                    0    -3.38101   0.47338  -2.06386 
 O                    0    -3.32589  -1.72211  -2.33052 
 C                    -1   -1.47843   4.7579    1.72348 
 C                    0    -1.47833   4.13336   0.32288 
 C                    0    -0.44227   3.07608   0.11412 
 C                    0    -0.5221    1.87364  -0.50041 
 N                    0     0.86094   3.19662   0.55758 
 C                    0     1.539     2.11704   0.21022 
 N                    0     0.72296   1.29504  -0.42461 
 C                    -1    5.64692   0.58705   2.20434 
 C                    0     6.08288  -0.16994   0.94489 
 C                    0     4.95648  -0.42445  -0.00524 
 C                    0     3.6359   -0.62821   0.21763 
 N                    0     5.1245   -0.471    -1.36883 
 C                    0     3.9603   -0.70202  -1.94814 
 N                    0     3.03789  -0.80185  -1.00519 
 H                    0    -3.63595  -0.06607   0.62187 
 H                    0    -4.8341    0.45683   1.78122 
 H                    0    -4.11396   1.61331   0.68713 
 H                    0    -6.40243  -0.01215   0.33784 
 H                    0    -5.63861   1.21448  -0.82262 
 H                    0    -5.14629  -1.6952   -0.61378 
 H                    0    -5.96174  -0.75217  -1.98507 
 H                    0    -0.7098    4.30647   2.31536 
 H                    0    -2.4286    4.59352   2.18723 
 H                    0    -1.29696   5.80949   1.6451 
 H                    0    -2.4214    3.63695   0.22753 
 H                    0    -1.22112   4.92667  -0.34749 
 H                    0    -1.39155   1.45166  -0.95963 
 H                    0     1.23187   3.97682   1.06127 
 H                    0     2.57501   1.93869   0.40968 
 H                    0     4.59733   0.7888    2.15383 
 H                    0     5.85438  -0.00894   3.06843 
 H                    0     6.18472   1.50975   2.26998 
 H                    0     6.41107  -1.13237   1.27793 
 H                    0     6.76145   0.47845   0.43104 
 H                    0     3.14939  -0.64977   1.17038 
 H                    0     5.99369  -0.34883  -1.84798 
 H                    0     3.7919   -0.79295  -3.00088 
 O                    0     0.08242  -0.47235  -2.70278 
 H                    0    -0.81935  -1.26282  -2.65837 
 H                    0    -1.01553   0.35499  -2.43819 
 C                    -1   -3.05285  -1.8644    3.3272 
 H                    0    -2.68646  -2.8678    3.38929 
 H                    0    -2.71041  -1.30664   4.17369 
 H                    0    -4.12274  -1.8754    3.31642 
 C                    0    -2.53319  -1.2072    2.03506 
 H                    0    -2.90116  -0.20444   1.97201 
 H                    0    -2.87402  -1.76607   1.18865 
 C                    0    -0.99339  -1.18886   2.05184 
 H                    0    -0.6491   -1.06666   3.05754 
 H                    0    -0.63983  -0.37599   1.45257 
 C                    0    -0.45799  -2.51632   1.48369 
 O                    0     0.13349  -2.53739   0.37316 
 N                    0    -0.63847  -3.7631    2.24123 
 H                    0    -0.38601  -4.7177    2.08311 
 H                    0    -1.09139  -3.85577   3.12795 
 Zn                   0     1.07474  -0.60671  -1.15551 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -4.4527         Frozen                          !
 ! Y1    R(1,-2)                 0.6038         Frozen                          !
 ! Z1    R(1,-3)                 0.7924         Frozen                          !
 ! X7    R(7,-1)                -1.4784         Frozen                          !
 ! Y7    R(7,-2)                 4.7579         Frozen                          !
 ! Z7    R(7,-3)                 1.7235         Frozen                          !
 ! X14   R(14,-1)                5.6469         Frozen                          !
 ! Y14   R(14,-2)                0.5871         Frozen                          !
 ! Z14   R(14,-3)                2.2043         Frozen                          !
 ! X47   R(47,-1)               -3.0529         Frozen                          !
 ! Y47   R(47,-2)               -1.8644         Frozen                          !
 ! Z47   R(47,-3)                3.3272         Frozen                          !
 ! R1    R(1,2)                  1.5314         estimate D2E/DX2                !
 ! R2    R(1,21)                 1.07           estimate D2E/DX2                !
 ! R3    R(1,22)                 1.07           estimate D2E/DX2                !
 ! R4    R(1,23)                 1.07           estimate D2E/DX2                !
 ! R5    R(2,3)                  1.542          estimate D2E/DX2                !
 ! R6    R(2,24)                 1.07           estimate D2E/DX2                !
 ! R7    R(2,25)                 1.07           estimate D2E/DX2                !
 ! R8    R(3,4)                  1.5252         estimate D2E/DX2                !
 ! R9    R(3,26)                 1.07           estimate D2E/DX2                !
 ! R10   R(3,27)                 1.07           estimate D2E/DX2                !
 ! R11   R(4,5)                  1.2538         estimate D2E/DX2                !
 ! R12   R(4,6)                  1.2613         estimate D2E/DX2                !
 ! R13   R(5,46)                 2.3978         estimate D2E/DX2                !
 ! R14   R(6,45)                 2.5693         estimate D2E/DX2                !
 ! R15   R(7,8)                  1.5335         estimate D2E/DX2                !
 ! R16   R(7,28)                 1.07           estimate D2E/DX2                !
 ! R17   R(7,29)                 1.07           estimate D2E/DX2                !
 ! R18   R(7,30)                 1.07           estimate D2E/DX2                !
 ! R19   R(8,9)                  1.4949         estimate D2E/DX2                !
 ! R20   R(8,31)                 1.07           estimate D2E/DX2                !
 ! R21   R(8,32)                 1.07           estimate D2E/DX2                !
 ! R22   R(9,10)                 1.3527         estimate D2E/DX2                !
 ! R23   R(9,11)                 1.3819         estimate D2E/DX2                !
 ! R24   R(10,13)                1.375          estimate D2E/DX2                !
 ! R25   R(10,33)                1.07           estimate D2E/DX2                !
 ! R26   R(11,12)                1.3213         estimate D2E/DX2                !
 ! R27   R(11,34)                1.0            estimate D2E/DX2                !
 ! R28   R(12,13)                1.3208         estimate D2E/DX2                !
 ! R29   R(12,35)                1.07           estimate D2E/DX2                !
 ! R30   R(13,62)                2.0675         estimate D2E/DX2                !
 ! R31   R(14,15)                1.5327         estimate D2E/DX2                !
 ! R32   R(14,36)                1.07           estimate D2E/DX2                !
 ! R33   R(14,37)                1.07           estimate D2E/DX2                !
 ! R34   R(14,38)                1.07           estimate D2E/DX2                !
 ! R35   R(15,16)                1.4954         estimate D2E/DX2                !
 ! R36   R(15,39)                1.07           estimate D2E/DX2                !
 ! R37   R(15,40)                1.07           estimate D2E/DX2                !
 ! R38   R(16,17)                1.3547         estimate D2E/DX2                !
 ! R39   R(16,18)                1.3747         estimate D2E/DX2                !
 ! R40   R(17,20)                1.3722         estimate D2E/DX2                !
 ! R41   R(17,41)                1.07           estimate D2E/DX2                !
 ! R42   R(18,19)                1.3207         estimate D2E/DX2                !
 ! R43   R(18,42)                1.0            estimate D2E/DX2                !
 ! R44   R(19,20)                1.3229         estimate D2E/DX2                !
 ! R45   R(19,43)                1.07           estimate D2E/DX2                !
 ! R46   R(20,62)                1.9785         estimate D2E/DX2                !
 ! R47   R(44,45)                1.2            estimate D2E/DX2                !
 ! R48   R(44,46)                1.4            estimate D2E/DX2                !
 ! R49   R(44,62)                1.843          estimate D2E/DX2                !
 ! R50   R(47,48)                1.07           estimate D2E/DX2                !
 ! R51   R(47,49)                1.07           estimate D2E/DX2                !
 ! R52   R(47,50)                1.07           estimate D2E/DX2                !
 ! R53   R(47,51)                1.54           estimate D2E/DX2                !
 ! R54   R(51,52)                1.07           estimate D2E/DX2                !
 ! R55   R(51,53)                1.07           estimate D2E/DX2                !
 ! R56   R(51,54)                1.54           estimate D2E/DX2                !
 ! R57   R(54,55)                1.07           estimate D2E/DX2                !
 ! R58   R(54,56)                1.07           estimate D2E/DX2                !
 ! R59   R(54,57)                1.54           estimate D2E/DX2                !
 ! R60   R(57,58)                1.2584         estimate D2E/DX2                !
 ! R61   R(57,59)                1.47           estimate D2E/DX2                !
 ! R62   R(58,62)                2.6363         estimate D2E/DX2                !
 ! R63   R(59,60)                1.0            estimate D2E/DX2                !
 ! R64   R(59,61)                1.0            estimate D2E/DX2                !
 ! A1    A(2,1,21)             109.4711         estimate D2E/DX2                !
 ! A2    A(2,1,22)             109.4713         estimate D2E/DX2                !
 ! A3    A(2,1,23)             109.4713         estimate D2E/DX2                !
 ! A4    A(21,1,22)            109.4711         estimate D2E/DX2                !
 ! A5    A(21,1,23)            109.4711         estimate D2E/DX2                !
 ! A6    A(22,1,23)            109.4713         estimate D2E/DX2                !
 ! A7    A(1,2,3)              113.6041         estimate D2E/DX2                !
 ! A8    A(1,2,24)             105.8885         estimate D2E/DX2                !
 ! A9    A(1,2,25)             105.8885         estimate D2E/DX2                !
 ! A10   A(3,2,24)             105.8886         estimate D2E/DX2                !
 ! A11   A(3,2,25)             105.8885         estimate D2E/DX2                !
 ! A12   A(24,2,25)            120.0            estimate D2E/DX2                !
 ! A13   A(2,3,4)              114.596          estimate D2E/DX2                !
 ! A14   A(2,3,26)             105.6723         estimate D2E/DX2                !
 ! A15   A(2,3,27)             105.6722         estimate D2E/DX2                !
 ! A16   A(4,3,26)             105.6724         estimate D2E/DX2                !
 ! A17   A(4,3,27)             105.6724         estimate D2E/DX2                !
 ! A18   A(26,3,27)            119.9999         estimate D2E/DX2                !
 ! A19   A(3,4,5)              119.406          estimate D2E/DX2                !
 ! A20   A(3,4,6)              117.3957         estimate D2E/DX2                !
 ! A21   A(5,4,6)              123.1932         estimate D2E/DX2                !
 ! A22   A(4,5,46)             111.4122         estimate D2E/DX2                !
 ! A23   A(4,6,45)             108.6655         estimate D2E/DX2                !
 ! A24   A(8,7,28)             109.4712         estimate D2E/DX2                !
 ! A25   A(8,7,29)             109.4711         estimate D2E/DX2                !
 ! A26   A(8,7,30)             109.4711         estimate D2E/DX2                !
 ! A27   A(28,7,29)            109.4713         estimate D2E/DX2                !
 ! A28   A(28,7,30)            109.4713         estimate D2E/DX2                !
 ! A29   A(29,7,30)            109.4713         estimate D2E/DX2                !
 ! A30   A(7,8,9)              114.558          estimate D2E/DX2                !
 ! A31   A(7,8,31)             105.6806         estimate D2E/DX2                !
 ! A32   A(7,8,32)             105.6806         estimate D2E/DX2                !
 ! A33   A(9,8,31)             105.6805         estimate D2E/DX2                !
 ! A34   A(9,8,32)             105.6806         estimate D2E/DX2                !
 ! A35   A(31,8,32)            120.0            estimate D2E/DX2                !
 ! A36   A(8,9,10)             130.633          estimate D2E/DX2                !
 ! A37   A(8,9,11)             123.1673         estimate D2E/DX2                !
 ! A38   A(10,9,11)            106.1993         estimate D2E/DX2                !
 ! A39   A(9,10,13)            107.1917         estimate D2E/DX2                !
 ! A40   A(9,10,33)            126.4042         estimate D2E/DX2                !
 ! A41   A(13,10,33)           126.4041         estimate D2E/DX2                !
 ! A42   A(9,11,12)            109.1666         estimate D2E/DX2                !
 ! A43   A(9,11,34)            125.4167         estimate D2E/DX2                !
 ! A44   A(12,11,34)           125.4168         estimate D2E/DX2                !
 ! A45   A(11,12,13)           108.5288         estimate D2E/DX2                !
 ! A46   A(11,12,35)           125.7356         estimate D2E/DX2                !
 ! A47   A(13,12,35)           125.7356         estimate D2E/DX2                !
 ! A48   A(10,13,12)           108.9076         estimate D2E/DX2                !
 ! A49   A(10,13,62)           121.4416         estimate D2E/DX2                !
 ! A50   A(12,13,62)           129.5857         estimate D2E/DX2                !
 ! A51   A(15,14,36)           109.4713         estimate D2E/DX2                !
 ! A52   A(15,14,37)           109.4713         estimate D2E/DX2                !
 ! A53   A(15,14,38)           109.4712         estimate D2E/DX2                !
 ! A54   A(36,14,37)           109.4713         estimate D2E/DX2                !
 ! A55   A(36,14,38)           109.4711         estimate D2E/DX2                !
 ! A56   A(37,14,38)           109.4712         estimate D2E/DX2                !
 ! A57   A(14,15,16)           113.0721         estimate D2E/DX2                !
 ! A58   A(14,15,39)           106.0041         estimate D2E/DX2                !
 ! A59   A(14,15,40)           106.0041         estimate D2E/DX2                !
 ! A60   A(16,15,39)           106.0041         estimate D2E/DX2                !
 ! A61   A(16,15,40)           106.0041         estimate D2E/DX2                !
 ! A62   A(39,15,40)           120.0            estimate D2E/DX2                !
 ! A63   A(15,16,17)           130.9459         estimate D2E/DX2                !
 ! A64   A(15,16,18)           122.9513         estimate D2E/DX2                !
 ! A65   A(17,16,18)           106.0961         estimate D2E/DX2                !
 ! A66   A(16,17,20)           107.2926         estimate D2E/DX2                !
 ! A67   A(16,17,41)           126.3537         estimate D2E/DX2                !
 ! A68   A(20,17,41)           126.3537         estimate D2E/DX2                !
 ! A69   A(16,18,19)           109.4674         estimate D2E/DX2                !
 ! A70   A(16,18,42)           125.2663         estimate D2E/DX2                !
 ! A71   A(19,18,42)           125.2663         estimate D2E/DX2                !
 ! A72   A(18,19,20)           108.3721         estimate D2E/DX2                !
 ! A73   A(18,19,43)           125.814          estimate D2E/DX2                !
 ! A74   A(20,19,43)           125.814          estimate D2E/DX2                !
 ! A75   A(17,20,19)           108.77           estimate D2E/DX2                !
 ! A76   A(17,20,62)           119.1847         estimate D2E/DX2                !
 ! A77   A(19,20,62)           129.0693         estimate D2E/DX2                !
 ! A78   A(45,44,46)            78.05           estimate D2E/DX2                !
 ! A79   A(45,44,62)           108.9965         estimate D2E/DX2                !
 ! A80   A(46,44,62)           107.8588         estimate D2E/DX2                !
 ! A81   A(6,45,44)            148.8262         estimate D2E/DX2                !
 ! A82   A(5,46,44)            146.3407         estimate D2E/DX2                !
 ! A83   A(48,47,49)           109.4712         estimate D2E/DX2                !
 ! A84   A(48,47,50)           109.4713         estimate D2E/DX2                !
 ! A85   A(48,47,51)           109.4712         estimate D2E/DX2                !
 ! A86   A(49,47,50)           109.4712         estimate D2E/DX2                !
 ! A87   A(49,47,51)           109.4713         estimate D2E/DX2                !
 ! A88   A(50,47,51)           109.4712         estimate D2E/DX2                !
 ! A89   A(47,51,52)           109.4712         estimate D2E/DX2                !
 ! A90   A(47,51,53)           109.4713         estimate D2E/DX2                !
 ! A91   A(47,51,54)           109.4712         estimate D2E/DX2                !
 ! A92   A(52,51,53)           109.4712         estimate D2E/DX2                !
 ! A93   A(52,51,54)           109.4712         estimate D2E/DX2                !
 ! A94   A(53,51,54)           109.4712         estimate D2E/DX2                !
 ! A95   A(51,54,55)           109.4712         estimate D2E/DX2                !
 ! A96   A(51,54,56)           109.4712         estimate D2E/DX2                !
 ! A97   A(51,54,57)           109.4712         estimate D2E/DX2                !
 ! A98   A(55,54,56)           109.4712         estimate D2E/DX2                !
 ! A99   A(55,54,57)           109.4713         estimate D2E/DX2                !
 ! A100  A(56,54,57)           109.4713         estimate D2E/DX2                !
 ! A101  A(54,57,58)           120.2269         estimate D2E/DX2                !
 ! A102  A(54,57,59)           119.8866         estimate D2E/DX2                !
 ! A103  A(58,57,59)           119.8865         estimate D2E/DX2                !
 ! A104  A(57,58,62)           131.8557         estimate D2E/DX2                !
 ! A105  A(57,59,60)           134.2            estimate D2E/DX2                !
 ! A106  A(57,59,61)           126.24           estimate D2E/DX2                !
 ! A107  A(60,59,61)            99.5599         estimate D2E/DX2                !
 ! A108  A(13,62,20)           103.4549         estimate D2E/DX2                !
 ! A109  A(13,62,44)            97.9391         estimate D2E/DX2                !
 ! A110  A(13,62,58)           114.0719         estimate D2E/DX2                !
 ! A111  A(20,62,44)           127.2433         estimate D2E/DX2                !
 ! A112  A(20,62,58)           103.7667         estimate D2E/DX2                !
 ! A113  A(44,62,58)           110.3621         estimate D2E/DX2                !
 ! D1    D(21,1,2,3)            -0.0001         estimate D2E/DX2                !
 ! D2    D(21,1,2,24)          115.786          estimate D2E/DX2                !
 ! D3    D(21,1,2,25)         -115.786          estimate D2E/DX2                !
 ! D4    D(22,1,2,3)          -119.9999         estimate D2E/DX2                !
 ! D5    D(22,1,2,24)           -4.2139         estimate D2E/DX2                !
 ! D6    D(22,1,2,25)          124.2141         estimate D2E/DX2                !
 ! D7    D(23,1,2,3)           119.9998         estimate D2E/DX2                !
 ! D8    D(23,1,2,24)         -124.2141         estimate D2E/DX2                !
 ! D9    D(23,1,2,25)            4.2138         estimate D2E/DX2                !
 ! D10   D(1,2,3,4)            -51.775          estimate D2E/DX2                !
 ! D11   D(1,2,3,26)            64.1373         estimate D2E/DX2                !
 ! D12   D(1,2,3,27)          -167.6872         estimate D2E/DX2                !
 ! D13   D(24,2,3,4)          -167.561          estimate D2E/DX2                !
 ! D14   D(24,2,3,26)          -51.6488         estimate D2E/DX2                !
 ! D15   D(24,2,3,27)           76.5268         estimate D2E/DX2                !
 ! D16   D(25,2,3,4)            64.011          estimate D2E/DX2                !
 ! D17   D(25,2,3,26)          179.9232         estimate D2E/DX2                !
 ! D18   D(25,2,3,27)          -51.9012         estimate D2E/DX2                !
 ! D19   D(2,3,4,5)            -25.6644         estimate D2E/DX2                !
 ! D20   D(2,3,4,6)            155.1247         estimate D2E/DX2                !
 ! D21   D(26,3,4,5)          -141.5765         estimate D2E/DX2                !
 ! D22   D(26,3,4,6)            39.2125         estimate D2E/DX2                !
 ! D23   D(27,3,4,5)            90.2477         estimate D2E/DX2                !
 ! D24   D(27,3,4,6)           -88.9633         estimate D2E/DX2                !
 ! D25   D(3,4,5,46)           159.3313         estimate D2E/DX2                !
 ! D26   D(6,4,5,46)           -21.5058         estimate D2E/DX2                !
 ! D27   D(3,4,6,45)          -159.8227         estimate D2E/DX2                !
 ! D28   D(5,4,6,45)            20.9987         estimate D2E/DX2                !
 ! D29   D(4,5,46,44)           10.1156         estimate D2E/DX2                !
 ! D30   D(4,6,45,44)           -9.8806         estimate D2E/DX2                !
 ! D31   D(28,7,8,9)             0.0001         estimate D2E/DX2                !
 ! D32   D(28,7,8,31)          115.9074         estimate D2E/DX2                !
 ! D33   D(28,7,8,32)         -115.9072         estimate D2E/DX2                !
 ! D34   D(29,7,8,9)          -119.9999         estimate D2E/DX2                !
 ! D35   D(29,7,8,31)           -4.0927         estimate D2E/DX2                !
 ! D36   D(29,7,8,32)          124.0927         estimate D2E/DX2                !
 ! D37   D(30,7,8,9)           120.0001         estimate D2E/DX2                !
 ! D38   D(30,7,8,31)         -124.0926         estimate D2E/DX2                !
 ! D39   D(30,7,8,32)            4.0928         estimate D2E/DX2                !
 ! D40   D(7,8,9,10)           137.1761         estimate D2E/DX2                !
 ! D41   D(7,8,9,11)           -43.0973         estimate D2E/DX2                !
 ! D42   D(31,8,9,10)           21.2689         estimate D2E/DX2                !
 ! D43   D(31,8,9,11)         -159.0046         estimate D2E/DX2                !
 ! D44   D(32,8,9,10)         -106.9165         estimate D2E/DX2                !
 ! D45   D(32,8,9,11)           72.8101         estimate D2E/DX2                !
 ! D46   D(8,9,10,13)          179.5011         estimate D2E/DX2                !
 ! D47   D(8,9,10,33)           -0.4988         estimate D2E/DX2                !
 ! D48   D(11,9,10,13)          -0.2606         estimate D2E/DX2                !
 ! D49   D(11,9,10,33)         179.7395         estimate D2E/DX2                !
 ! D50   D(8,9,11,12)         -179.1206         estimate D2E/DX2                !
 ! D51   D(8,9,11,34)            0.8792         estimate D2E/DX2                !
 ! D52   D(10,9,11,12)           0.6634         estimate D2E/DX2                !
 ! D53   D(10,9,11,34)        -179.3369         estimate D2E/DX2                !
 ! D54   D(9,10,13,12)          -0.2264         estimate D2E/DX2                !
 ! D55   D(9,10,13,62)         177.103          estimate D2E/DX2                !
 ! D56   D(33,10,13,12)        179.7736         estimate D2E/DX2                !
 ! D57   D(33,10,13,62)         -2.897          estimate D2E/DX2                !
 ! D58   D(9,11,12,13)          -0.8156         estimate D2E/DX2                !
 ! D59   D(9,11,12,35)         179.1845         estimate D2E/DX2                !
 ! D60   D(34,11,12,13)        179.1846         estimate D2E/DX2                !
 ! D61   D(34,11,12,35)         -0.8152         estimate D2E/DX2                !
 ! D62   D(11,12,13,10)          0.6469         estimate D2E/DX2                !
 ! D63   D(11,12,13,62)       -176.3964         estimate D2E/DX2                !
 ! D64   D(35,12,13,10)       -179.3532         estimate D2E/DX2                !
 ! D65   D(35,12,13,62)          3.6035         estimate D2E/DX2                !
 ! D66   D(10,13,62,20)        172.5506         estimate D2E/DX2                !
 ! D67   D(10,13,62,44)         41.1235         estimate D2E/DX2                !
 ! D68   D(10,13,62,58)        -75.4331         estimate D2E/DX2                !
 ! D69   D(12,13,62,20)        -10.7283         estimate D2E/DX2                !
 ! D70   D(12,13,62,44)       -142.1554         estimate D2E/DX2                !
 ! D71   D(12,13,62,58)        101.288          estimate D2E/DX2                !
 ! D72   D(36,14,15,16)          0.0            estimate D2E/DX2                !
 ! D73   D(36,14,15,39)       -115.7176         estimate D2E/DX2                !
 ! D74   D(36,14,15,40)        115.7175         estimate D2E/DX2                !
 ! D75   D(37,14,15,16)        120.0001         estimate D2E/DX2                !
 ! D76   D(37,14,15,39)          4.2825         estimate D2E/DX2                !
 ! D77   D(37,14,15,40)       -124.2824         estimate D2E/DX2                !
 ! D78   D(38,14,15,16)       -119.9999         estimate D2E/DX2                !
 ! D79   D(38,14,15,39)        124.2825         estimate D2E/DX2                !
 ! D80   D(38,14,15,40)         -4.2824         estimate D2E/DX2                !
 ! D81   D(14,15,16,17)        -31.1055         estimate D2E/DX2                !
 ! D82   D(14,15,16,18)        147.8163         estimate D2E/DX2                !
 ! D83   D(39,15,16,17)         84.612          estimate D2E/DX2                !
 ! D84   D(39,15,16,18)        -96.4662         estimate D2E/DX2                !
 ! D85   D(40,15,16,17)       -146.8231         estimate D2E/DX2                !
 ! D86   D(40,15,16,18)         32.0987         estimate D2E/DX2                !
 ! D87   D(15,16,17,20)        179.4688         estimate D2E/DX2                !
 ! D88   D(15,16,17,41)         -0.5312         estimate D2E/DX2                !
 ! D89   D(18,16,17,20)          0.4104         estimate D2E/DX2                !
 ! D90   D(18,16,17,41)       -179.5896         estimate D2E/DX2                !
 ! D91   D(15,16,18,19)       -179.5737         estimate D2E/DX2                !
 ! D92   D(15,16,18,42)          0.4261         estimate D2E/DX2                !
 ! D93   D(17,16,18,19)         -0.4212         estimate D2E/DX2                !
 ! D94   D(17,16,18,42)        179.5785         estimate D2E/DX2                !
 ! D95   D(16,17,20,19)         -0.2657         estimate D2E/DX2                !
 ! D96   D(16,17,20,62)       -162.4913         estimate D2E/DX2                !
 ! D97   D(41,17,20,19)        179.7343         estimate D2E/DX2                !
 ! D98   D(41,17,20,62)         17.5087         estimate D2E/DX2                !
 ! D99   D(16,18,19,20)          0.2618         estimate D2E/DX2                !
 ! D100  D(16,18,19,43)       -179.7381         estimate D2E/DX2                !
 ! D101  D(42,18,19,20)       -179.7379         estimate D2E/DX2                !
 ! D102  D(42,18,19,43)          0.2621         estimate D2E/DX2                !
 ! D103  D(18,19,20,17)          0.002          estimate D2E/DX2                !
 ! D104  D(18,19,20,62)        159.9253         estimate D2E/DX2                !
 ! D105  D(43,19,20,17)       -179.998          estimate D2E/DX2                !
 ! D106  D(43,19,20,62)        -20.0747         estimate D2E/DX2                !
 ! D107  D(17,20,62,13)         56.3313         estimate D2E/DX2                !
 ! D108  D(17,20,62,44)        167.4487         estimate D2E/DX2                !
 ! D109  D(17,20,62,58)        -63.0365         estimate D2E/DX2                !
 ! D110  D(19,20,62,13)       -101.8123         estimate D2E/DX2                !
 ! D111  D(19,20,62,44)          9.3052         estimate D2E/DX2                !
 ! D112  D(19,20,62,58)        138.8199         estimate D2E/DX2                !
 ! D113  D(46,44,45,6)           0.0002         estimate D2E/DX2                !
 ! D114  D(62,44,45,6)         104.9908         estimate D2E/DX2                !
 ! D115  D(45,44,46,5)           0.0006         estimate D2E/DX2                !
 ! D116  D(62,44,46,5)        -106.3415         estimate D2E/DX2                !
 ! D117  D(45,44,62,13)       -116.6475         estimate D2E/DX2                !
 ! D118  D(45,44,62,20)        129.7036         estimate D2E/DX2                !
 ! D119  D(45,44,62,58)          2.7614         estimate D2E/DX2                !
 ! D120  D(46,44,62,13)        -33.4906         estimate D2E/DX2                !
 ! D121  D(46,44,62,20)       -147.1395         estimate D2E/DX2                !
 ! D122  D(46,44,62,58)         85.9183         estimate D2E/DX2                !
 ! D123  D(48,47,51,52)        179.8889         estimate D2E/DX2                !
 ! D124  D(48,47,51,53)         59.8889         estimate D2E/DX2                !
 ! D125  D(48,47,51,54)        -60.1111         estimate D2E/DX2                !
 ! D126  D(49,47,51,52)        -60.1111         estimate D2E/DX2                !
 ! D127  D(49,47,51,53)        179.8888         estimate D2E/DX2                !
 ! D128  D(49,47,51,54)         59.8889         estimate D2E/DX2                !
 ! D129  D(50,47,51,52)         59.8889         estimate D2E/DX2                !
 ! D130  D(50,47,51,53)        -60.1112         estimate D2E/DX2                !
 ! D131  D(50,47,51,54)        179.8888         estimate D2E/DX2                !
 ! D132  D(47,51,54,55)        -33.36           estimate D2E/DX2                !
 ! D133  D(47,51,54,56)       -153.36           estimate D2E/DX2                !
 ! D134  D(47,51,54,57)         86.64           estimate D2E/DX2                !
 ! D135  D(52,51,54,55)         86.6399         estimate D2E/DX2                !
 ! D136  D(52,51,54,56)        -33.36           estimate D2E/DX2                !
 ! D137  D(52,51,54,57)       -153.36           estimate D2E/DX2                !
 ! D138  D(53,51,54,55)       -153.3601         estimate D2E/DX2                !
 ! D139  D(53,51,54,56)         86.6399         estimate D2E/DX2                !
 ! D140  D(53,51,54,57)        -33.3601         estimate D2E/DX2                !
 ! D141  D(51,54,57,58)        111.0299         estimate D2E/DX2                !
 ! D142  D(51,54,57,59)        -68.97           estimate D2E/DX2                !
 ! D143  D(55,54,57,58)       -128.9701         estimate D2E/DX2                !
 ! D144  D(55,54,57,59)         51.0299         estimate D2E/DX2                !
 ! D145  D(56,54,57,58)         -8.97           estimate D2E/DX2                !
 ! D146  D(56,54,57,59)        171.03           estimate D2E/DX2                !
 ! D147  D(54,57,58,62)         12.1577         estimate D2E/DX2                !
 ! D148  D(59,57,58,62)       -167.8423         estimate D2E/DX2                !
 ! D149  D(54,57,59,60)        179.9999         estimate D2E/DX2                !
 ! D150  D(54,57,59,61)          0.0            estimate D2E/DX2                !
 ! D151  D(58,57,59,60)         -0.0001         estimate D2E/DX2                !
 ! D152  D(58,57,59,61)       -179.9999         estimate D2E/DX2                !
 ! D153  D(57,58,62,13)         -2.2704         estimate D2E/DX2                !
 ! D154  D(57,58,62,20)        109.5583         estimate D2E/DX2                !
 ! D155  D(57,58,62,44)       -111.367          estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    354 maximum allowed number of steps=    372.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.452707    0.603820    0.792363
      2          6           0       -5.560647    0.328126   -0.228306
      3          6           0       -5.224767   -0.811249   -1.211578
      4          6           0       -3.878321   -0.667703   -1.913528
      5          8           0       -3.381014    0.473379   -2.063865
      6          8           0       -3.325892   -1.722108   -2.330517
      7          6           0       -1.478430    4.757904    1.723481
      8          6           0       -1.478330    4.133360    0.322880
      9          6           0       -0.442274    3.076076    0.114119
     10          6           0       -0.522095    1.873637   -0.500407
     11          7           0        0.860944    3.196624    0.557582
     12          6           0        1.539001    2.117044    0.210223
     13          7           0        0.722961    1.295036   -0.424605
     14          6           0        5.646921    0.587050    2.204343
     15          6           0        6.082875   -0.169936    0.944885
     16          6           0        4.956476   -0.424454   -0.005243
     17          6           0        3.635901   -0.628214    0.217629
     18          7           0        5.124495   -0.470995   -1.368829
     19          6           0        3.960303   -0.702019   -1.948136
     20          7           0        3.037890   -0.801850   -1.005188
     21          1           0       -3.635952   -0.066068    0.621868
     22          1           0       -4.834096    0.456834    1.781219
     23          1           0       -4.113960    1.613312    0.687131
     24          1           0       -6.402425   -0.012154    0.337840
     25          1           0       -5.638605    1.214479   -0.822616
     26          1           0       -5.146293   -1.695203   -0.613776
     27          1           0       -5.961736   -0.752172   -1.985069
     28          1           0       -0.709804    4.306467    2.315355
     29          1           0       -2.428596    4.593524    2.187229
     30          1           0       -1.296961    5.809487    1.645099
     31          1           0       -2.421404    3.636951    0.227525
     32          1           0       -1.221121    4.926673   -0.347492
     33          1           0       -1.391546    1.451656   -0.959627
     34          1           0        1.231872    3.976821    1.061273
     35          1           0        2.575006    1.938689    0.409678
     36          1           0        4.597328    0.788800    2.153834
     37          1           0        5.854380   -0.008944    3.068432
     38          1           0        6.184720    1.509746    2.269981
     39          1           0        6.411072   -1.132365    1.277929
     40          1           0        6.761451    0.478450    0.431044
     41          1           0        3.149387   -0.649766    1.170384
     42          1           0        5.993687   -0.348830   -1.847976
     43          1           0        3.791897   -0.792951   -3.000880
     44          8           0        0.082420   -0.472349   -2.702781
     45          1           0       -0.819347   -1.262820   -2.658370
     46          1           0       -1.015532    0.354993   -2.438192
     47          6           0       -3.052852   -1.864401    3.327202
     48          1           0       -2.686462   -2.867798    3.389292
     49          1           0       -2.710414   -1.306639    4.173687
     50          1           0       -4.122740   -1.875395    3.316417
     51          6           0       -2.533193   -1.207199    2.035057
     52          1           0       -2.901163   -0.204440    1.972007
     53          1           0       -2.874021   -1.766071    1.188654
     54          6           0       -0.993393   -1.188859    2.051844
     55          1           0       -0.649101   -1.066661    3.057542
     56          1           0       -0.639828   -0.375989    1.452565
     57          6           0       -0.457989   -2.516317    1.483690
     58          8           0        0.133486   -2.537392    0.373156
     59          7           0       -0.638472   -3.763095    2.241229
     60          1           0       -0.386008   -4.717695    2.083115
     61          1           0       -1.091385   -3.855771    3.127954
     62         30           0        1.074737   -0.606714   -1.155514
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1844728      0.0928638      0.0845778
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2910.0519882562 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19507 LenP2D=   73053.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.60D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did     5 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 SCF Done:  E(RB3LYP) =  -1346.16785780     A.U. after   20 cycles
            NFock= 20  Conv=0.40D-08     -V/T= 1.9684

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.30477 -19.25697 -19.14788 -19.12893 -14.54779
 Alpha  occ. eigenvalues --  -14.53198 -14.50529 -14.48757 -14.46070 -10.44889
 Alpha  occ. eigenvalues --  -10.41753 -10.40269 -10.38282 -10.36269 -10.36249
 Alpha  occ. eigenvalues --  -10.33773 -10.32532 -10.32422 -10.30554 -10.29950
 Alpha  occ. eigenvalues --  -10.29255 -10.27435 -10.27029 -10.25601 -10.21923
 Alpha  occ. eigenvalues --  -10.21763 -10.21460  -1.21713  -1.19886  -1.16988
 Alpha  occ. eigenvalues --   -1.09714  -1.09367  -1.06056  -1.04208  -1.00301
 Alpha  occ. eigenvalues --   -0.99302  -0.95686  -0.93529  -0.90706  -0.88736
 Alpha  occ. eigenvalues --   -0.87005  -0.84208  -0.81410  -0.80243  -0.79340
 Alpha  occ. eigenvalues --   -0.78692  -0.76353  -0.75734  -0.75645  -0.75425
 Alpha  occ. eigenvalues --   -0.75121  -0.75055  -0.74892  -0.74605  -0.74417
 Alpha  occ. eigenvalues --   -0.72762  -0.70168  -0.70025  -0.68397  -0.64918
 Alpha  occ. eigenvalues --   -0.63069  -0.62191  -0.62022  -0.61324  -0.60513
 Alpha  occ. eigenvalues --   -0.60377  -0.60036  -0.59228  -0.58218  -0.57877
 Alpha  occ. eigenvalues --   -0.57329  -0.56499  -0.56144  -0.55672  -0.54910
 Alpha  occ. eigenvalues --   -0.54326  -0.53743  -0.52726  -0.52167  -0.51691
 Alpha  occ. eigenvalues --   -0.51424  -0.50759  -0.50668  -0.49944  -0.49236
 Alpha  occ. eigenvalues --   -0.49147  -0.48271  -0.48084  -0.47295  -0.46592
 Alpha  occ. eigenvalues --   -0.46390  -0.46153  -0.45966  -0.45005  -0.44738
 Alpha  occ. eigenvalues --   -0.44606  -0.44258  -0.43767  -0.43160  -0.41917
 Alpha  occ. eigenvalues --   -0.39906  -0.39377  -0.39046  -0.38507  -0.37765
 Alpha  occ. eigenvalues --   -0.37411  -0.36374  -0.29320  -0.29150  -0.26979
 Alpha virt. eigenvalues --   -0.16745  -0.14172  -0.13321  -0.12501  -0.11278
 Alpha virt. eigenvalues --   -0.10559  -0.08889  -0.07532  -0.06956  -0.05756
 Alpha virt. eigenvalues --   -0.04706  -0.03856  -0.03569  -0.01975  -0.01735
 Alpha virt. eigenvalues --   -0.01043  -0.00126   0.00290   0.00721   0.01135
 Alpha virt. eigenvalues --    0.02135   0.02327   0.03070   0.03717   0.03938
 Alpha virt. eigenvalues --    0.04114   0.04438   0.04886   0.05543   0.05701
 Alpha virt. eigenvalues --    0.05845   0.06176   0.07182   0.07257   0.08651
 Alpha virt. eigenvalues --    0.08994   0.09151   0.09501   0.09998   0.10145
 Alpha virt. eigenvalues --    0.10460   0.11116   0.11376   0.12130   0.12683
 Alpha virt. eigenvalues --    0.13175   0.13357   0.13604   0.14023   0.14387
 Alpha virt. eigenvalues --    0.15026   0.15351   0.15580   0.15936   0.16104
 Alpha virt. eigenvalues --    0.16628   0.17044   0.17279   0.17641   0.17929
 Alpha virt. eigenvalues --    0.18308   0.18907   0.19244   0.19360   0.19816
 Alpha virt. eigenvalues --    0.20212   0.20520   0.21217   0.21474   0.21718
 Alpha virt. eigenvalues --    0.22229   0.22632   0.23109   0.23173   0.23575
 Alpha virt. eigenvalues --    0.24406   0.24635   0.25087   0.25634   0.26132
 Alpha virt. eigenvalues --    0.26845   0.27012   0.27259   0.27892   0.28318
 Alpha virt. eigenvalues --    0.28793   0.29379   0.29640   0.30323   0.30744
 Alpha virt. eigenvalues --    0.31719   0.31987   0.32536   0.33023   0.33389
 Alpha virt. eigenvalues --    0.33738   0.34472   0.34546   0.35518   0.36092
 Alpha virt. eigenvalues --    0.36599   0.36856   0.37304   0.37982   0.38143
 Alpha virt. eigenvalues --    0.39547   0.40273   0.40962   0.41314   0.41836
 Alpha virt. eigenvalues --    0.42249   0.43364   0.43440   0.43979   0.44560
 Alpha virt. eigenvalues --    0.44978   0.45515   0.45770   0.47285   0.47352
 Alpha virt. eigenvalues --    0.47880   0.48373   0.49129   0.52030   0.52689
 Alpha virt. eigenvalues --    0.53064   0.54391   0.56010   0.56615   0.56808
 Alpha virt. eigenvalues --    0.59667   0.60243   0.62579   0.63458   0.66451
 Alpha virt. eigenvalues --    0.66990   0.68531   0.69559   0.70507   0.71306
 Alpha virt. eigenvalues --    0.71497   0.72093   0.73144   0.74154   0.74708
 Alpha virt. eigenvalues --    0.75409   0.76449   0.77951   0.80323   0.81128
 Alpha virt. eigenvalues --    0.81641   0.82303   0.82916   0.85171   0.87081
 Alpha virt. eigenvalues --    0.88890   0.90034   0.90837   0.92824   0.93332
 Alpha virt. eigenvalues --    0.94416   0.96341   0.96644   0.97413   0.98349
 Alpha virt. eigenvalues --    0.98718   0.99432   0.99860   1.01048   1.01573
 Alpha virt. eigenvalues --    1.03085   1.04183   1.04626   1.05446   1.06129
 Alpha virt. eigenvalues --    1.07498   1.08012   1.08805   1.09671   1.10266
 Alpha virt. eigenvalues --    1.10805   1.12601   1.13466   1.15009   1.15935
 Alpha virt. eigenvalues --    1.16538   1.16635   1.18396   1.19124   1.20524
 Alpha virt. eigenvalues --    1.22605   1.24934   1.25577   1.26544   1.28012
 Alpha virt. eigenvalues --    1.29942   1.31611   1.33704   1.34920   1.36229
 Alpha virt. eigenvalues --    1.36514   1.39024   1.39952   1.41037   1.41509
 Alpha virt. eigenvalues --    1.41930   1.44589   1.46203   1.49647   1.51690
 Alpha virt. eigenvalues --    1.59230   1.64121   1.67548   1.71597   1.80352
 Alpha virt. eigenvalues --    1.81894   1.84104   1.93696   8.78608
          Condensed to atoms (all electrons):
 Mulliken charges:
               1
     1  C   -0.636567
     2  C   -0.361686
     3  C   -0.444377
     4  C    0.121846
     5  O   -0.412286
     6  O   -0.403532
     7  C   -0.633814
     8  C   -0.450048
     9  C    0.320463
    10  C   -0.368464
    11  N   -0.353462
    12  C   -0.137607
    13  N   -0.311971
    14  C   -0.625440
    15  C   -0.426578
    16  C    0.299053
    17  C   -0.320837
    18  N   -0.328523
    19  C   -0.120037
    20  N   -0.360549
    21  H    0.216212
    22  H    0.191085
    23  H    0.193425
    24  H    0.202151
    25  H    0.216335
    26  H    0.203436
    27  H    0.239631
    28  H    0.184100
    29  H    0.243811
    30  H    0.229907
    31  H    0.252088
    32  H    0.248850
    33  H    0.331525
    34  H    0.353876
    35  H    0.276749
    36  H    0.194919
    37  H    0.239086
    38  H    0.233447
    39  H    0.265837
    40  H    0.217795
    41  H    0.300957
    42  H    0.360925
    43  H    0.301079
    44  O   -0.741967
    45  H    0.432939
    46  H    0.362686
    47  C   -0.646979
    48  H    0.182312
    49  H    0.201783
    50  H    0.237068
    51  C   -0.317969
    52  H    0.242916
    53  H    0.226563
    54  C   -0.455225
    55  H    0.225816
    56  H    0.218098
    57  C    0.343073
    58  O   -0.358684
    59  N   -0.643754
    60  H    0.348575
    61  H    0.319442
    62  Zn   1.080499
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.035846
     2  C    0.056799
     3  C   -0.001309
     4  C    0.121846
     5  O   -0.412286
     6  O   -0.403532
     7  C    0.024004
     8  C    0.050890
     9  C    0.320463
    10  C   -0.036939
    11  N    0.000414
    12  C    0.139142
    13  N   -0.311971
    14  C    0.042012
    15  C    0.057053
    16  C    0.299053
    17  C   -0.019880
    18  N    0.032402
    19  C    0.181042
    20  N   -0.360549
    44  O    0.053658
    47  C   -0.025817
    51  C    0.151510
    54  C   -0.011311
    57  C    0.343073
    58  O   -0.358684
    59  N    0.024263
    62  Zn   1.080499
 Electronic spatial extent (au):  <R**2>=          14240.0081
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             17.8795    Y=              4.1727    Z=              8.4644  Tot=             20.2171
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -95.4574   YY=           -129.7659   ZZ=           -161.0212
   XY=             -1.1545   XZ=            -33.1158   YZ=             -9.9268
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             33.2908   YY=             -1.0177   ZZ=            -32.2731
   XY=             -1.1545   XZ=            -33.1158   YZ=             -9.9268
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            520.6608  YYY=             31.5390  ZZZ=              1.7902  XYY=             25.0861
  XXY=             -0.2138  XXZ=            -14.5431  XZZ=            101.6774  YZZ=            -51.1877
  YYZ=             93.4937  XYZ=             47.4298
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -8490.1608 YYYY=          -3215.9208 ZZZZ=          -2858.6675 XXXY=            -56.7399
 XXXZ=           -502.6314 YYYX=              0.8118 YYYZ=           -186.9292 ZZZX=           -275.5385
 ZZZY=           -105.8608 XXYY=          -2634.6637 XXZZ=          -2123.9236 YYZZ=          -1047.1394
 XXYZ=             -4.1807 YYXZ=           -126.3585 ZZXY=            -36.3348
 N-N= 2.910051988256D+03 E-N=-9.016402136414D+03  KE= 1.390108529514D+03
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19507 LenP2D=   73053.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.025134694   -0.007192155   -0.008131689
      3        6           0.012683177    0.026060058    0.014946389
      4        6          -0.013346103   -0.028300303    0.001722870
      5        8           0.043142127    0.072886642    0.001440399
      6        8           0.025651375   -0.037982574   -0.005786274
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.017711296   -0.011665276    0.013916091
      9        6          -0.020361821    0.030548042    0.014293740
     10        6          -0.008057340   -0.003422871   -0.003363756
     11        7          -0.006889339    0.033941799    0.011880952
     12        6           0.027779775   -0.021370483   -0.001060630
     13        7           0.008953917   -0.051312952   -0.015610279
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.026159612    0.005295879   -0.003014416
     16        6           0.028340227    0.009485818    0.021308316
     17        6          -0.002231621   -0.000919127    0.012869172
     18        7           0.036033794    0.003931575    0.001147606
     19        6          -0.024279070   -0.007273178   -0.027292802
     20        7          -0.044275421   -0.008192977   -0.004104318
     21        1          -0.000599182    0.004497915   -0.010540093
     22        1          -0.002979353   -0.001259608    0.019941113
     23        1           0.009006015    0.017188514    0.001348275
     24        1          -0.025511699    0.007477671   -0.001058537
     25        1          -0.020616579    0.014288839   -0.004976957
     26        1          -0.010143705   -0.024206561   -0.004428969
     27        1          -0.016559219   -0.017040339   -0.009934753
     28        1           0.010210508   -0.003756710    0.018111001
     29        1          -0.012163629    0.000032753    0.011631183
     30        1           0.001810987    0.017252371    0.004656746
     31        1          -0.015571635    0.003003764   -0.020911833
     32        1          -0.014446322    0.009539977   -0.022165595
     33        1          -0.007893892   -0.006265489   -0.003310173
     34        1           0.003035712    0.010509755    0.005136585
     35        1           0.004848072   -0.000153606    0.001430346
     36        1          -0.016363095    0.007079387    0.006235500
     37        1           0.001234074   -0.004727950    0.016731899
     38        1           0.005956854    0.015236414    0.005741565
     39        1           0.024095423   -0.011818231   -0.003813360
     40        1           0.025759057   -0.005027839   -0.007350319
     41        1          -0.007454130   -0.003051082    0.001416944
     42        1           0.011787828    0.000858814   -0.005048673
     43        1          -0.000741099   -0.000042158   -0.005900929
     44        8          -0.163813497   -0.015832328   -0.000568278
     45        1           0.055414859    0.038291761   -0.017037063
     46        1           0.043689148   -0.035965127   -0.022934533
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000748799   -0.016627732    0.005239071
     49        1           0.003824507    0.008400516    0.017196126
     50        1          -0.017836925   -0.002920390    0.003491455
     51        6           0.017209426   -0.012192142    0.034802020
     52        1           0.005863663    0.003455393    0.007538794
     53        1          -0.007498757   -0.005721348   -0.015534769
     54        6          -0.007602375   -0.032409578   -0.004489779
     55        1           0.006804324    0.004099451    0.017666343
     56        1           0.010778633    0.008436733   -0.011491073
     57        6          -0.001447802   -0.047720655    0.034518700
     58        8           0.014134446    0.008757571   -0.019529047
     59        7           0.000157070    0.049086022   -0.010298131
     60        1           0.020475911   -0.006440362   -0.039948300
     61        1          -0.012488356    0.029198771    0.015102532
     62       30           0.011521118   -0.006051503    0.036202031
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.163813497 RMS     0.021760184

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.080045604 RMS     0.015195135
 Search for a local minimum.
 Step number   1 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00236   0.00237   0.00283   0.00322   0.00333
     Eigenvalues ---    0.00339   0.00350   0.00416   0.00480   0.00752
     Eigenvalues ---    0.00766   0.00766   0.00888   0.00914   0.01041
     Eigenvalues ---    0.01273   0.01653   0.01677   0.01903   0.01975
     Eigenvalues ---    0.02120   0.02271   0.02301   0.02324   0.02335
     Eigenvalues ---    0.02354   0.02492   0.02525   0.02610   0.02726
     Eigenvalues ---    0.02736   0.02928   0.03096   0.03809   0.03894
     Eigenvalues ---    0.03966   0.04052   0.04200   0.04307   0.04410
     Eigenvalues ---    0.04573   0.04854   0.04904   0.05104   0.05442
     Eigenvalues ---    0.05477   0.05704   0.05720   0.05720   0.05775
     Eigenvalues ---    0.05775   0.05782   0.05782   0.05794   0.05794
     Eigenvalues ---    0.05815   0.06115   0.06481   0.07173   0.07655
     Eigenvalues ---    0.07986   0.08011   0.08670   0.09106   0.09186
     Eigenvalues ---    0.09319   0.09932   0.11255   0.11660   0.11823
     Eigenvalues ---    0.11998   0.12378   0.12643   0.12660   0.12792
     Eigenvalues ---    0.14086   0.15025   0.15179   0.15954   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.18616
     Eigenvalues ---    0.21224   0.21460   0.21732   0.21952   0.22113
     Eigenvalues ---    0.22320   0.22620   0.22678   0.22764   0.23028
     Eigenvalues ---    0.23367   0.23490   0.24396   0.24610   0.24732
     Eigenvalues ---    0.24933   0.24979   0.25000   0.28058   0.28296
     Eigenvalues ---    0.28463   0.28491   0.28975   0.29149   0.29158
     Eigenvalues ---    0.29688   0.32476   0.32717   0.35740   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.43306   0.43568   0.46843
     Eigenvalues ---    0.47097   0.47688   0.47688   0.47688   0.47688
     Eigenvalues ---    0.50557   0.51010   0.58297   0.58572   0.59753
     Eigenvalues ---    0.59770   0.76447   0.78797   0.793941000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.78862786D-01 EMin= 2.35859198D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.506
 Iteration  1 RMS(Cart)=  0.10107569 RMS(Int)=  0.00492275
 Iteration  2 RMS(Cart)=  0.01204353 RMS(Int)=  0.00038959
 Iteration  3 RMS(Cart)=  0.00023660 RMS(Int)=  0.00038573
 New curvilinear step failed, DQL= 7.23D-05 SP=-2.90D-03.
 ITry= 1 IFail=1 DXMaxC= 6.50D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09224454 RMS(Int)=  0.00406820
 Iteration  2 RMS(Cart)=  0.00943857 RMS(Int)=  0.00031396
 Iteration  3 RMS(Cart)=  0.00014794 RMS(Int)=  0.00031228
 New curvilinear step failed, DQL= 6.93D-05 SP=-1.61D-03.
 ITry= 2 IFail=1 DXMaxC= 5.86D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08304823 RMS(Int)=  0.00327523
 Iteration  2 RMS(Cart)=  0.00720762 RMS(Int)=  0.00024726
 Iteration  3 RMS(Cart)=  0.00008587 RMS(Int)=  0.00024660
 New curvilinear step failed, DQL= 6.26D-05 SP=-8.47D-04.
 ITry= 3 IFail=1 DXMaxC= 5.21D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07350906 RMS(Int)=  0.00255122
 Iteration  2 RMS(Cart)=  0.00533052 RMS(Int)=  0.00018891
 Iteration  3 RMS(Cart)=  0.00004495 RMS(Int)=  0.00018869
 New curvilinear step failed, DQL= 5.31D-05 SP=-4.08D-04.
 ITry= 4 IFail=1 DXMaxC= 4.56D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06365438 RMS(Int)=  0.00190373
 Iteration  2 RMS(Cart)=  0.00378385 RMS(Int)=  0.00013860
 Iteration  3 RMS(Cart)=  0.00002008 RMS(Int)=  0.00013854
 New curvilinear step failed, DQL= 4.19D-05 SP=-1.77D-04.
 ITry= 5 IFail=1 DXMaxC= 3.91D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05351640 RMS(Int)=  0.00134021
 Iteration  2 RMS(Cart)=  0.00254172 RMS(Int)=  0.00009615
 Iteration  3 RMS(Cart)=  0.00000666 RMS(Int)=  0.00009614
 Iteration  4 RMS(Cart)=  0.00000823 RMS(Int)=  0.00009616
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00009616
 ITry= 6 IFail=0 DXMaxC= 3.26D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440  -0.00668   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14105   0.01676   0.00000   0.00000   0.00000   1.14105
    Z1        1.49735  -0.00917   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383  -0.00554   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114   0.00703   0.00000   0.00000   0.00000   8.99114
    Z7        3.25691   0.01001   0.00000   0.00000   0.00000   3.25691
   X14       10.67113   0.00533   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00192   0.00000   0.00000   0.00000   1.10936
   Z14        4.16560   0.00579   0.00000   0.00000   0.00000   4.16560
   X47       -5.76905   0.01185   0.00000   0.00000   0.00000  -5.76905
   Y47       -3.52321  -0.02373   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750   0.04141   0.00000   0.00000   0.00000   6.28750
    R1        2.89400   0.02269   0.00000   0.02514   0.01266   2.90666
    R2        2.02201  -0.00159   0.00000  -0.00146  -0.00075   2.02126
    R3        2.02201   0.01966   0.00000   0.01804   0.00901   2.03102
    R4        2.02200   0.01894   0.00000   0.01737   0.00866   2.03067
    R5        2.91399   0.01908   0.00000   0.02074   0.01039   2.92437
    R6        2.02201   0.01713   0.00000   0.01572   0.00786   2.02987
    R7        2.02201   0.01610   0.00000   0.01477   0.00739   2.02940
    R8        2.88222   0.02285   0.00000   0.02402   0.01199   2.89421
    R9        2.02201   0.01678   0.00000   0.01539   0.00770   2.02970
   R10        2.02201   0.01765   0.00000   0.01619   0.00809   2.03010
   R11        2.36932   0.06536   0.00000   0.03503   0.01748   2.38680
   R12        2.38347   0.04179   0.00000   0.02217   0.01107   2.39454
   R13        4.53126  -0.02251   0.00000  -0.05104  -0.02555   4.50572
   R14        4.85524  -0.00851   0.00000  -0.02965  -0.01483   4.84040
   R15        2.89797   0.02492   0.00000   0.02699   0.01347   2.91144
   R16        2.02200   0.01894   0.00000   0.01737   0.00867   2.03067
   R17        2.02201   0.01584   0.00000   0.01453   0.00732   2.02932
   R18        2.02201   0.01692   0.00000   0.01552   0.00774   2.02975
   R19        2.82503   0.00934   0.00000   0.00989   0.00492   2.82994
   R20        2.02201   0.01419   0.00000   0.01302   0.00651   2.02852
   R21        2.02201   0.01749   0.00000   0.01604   0.00802   2.03003
   R22        2.55629   0.03694   0.00000   0.02543   0.01275   2.56904
   R23        2.61136   0.01935   0.00000   0.01465   0.00729   2.61865
   R24        2.59842   0.03190   0.00000   0.02355   0.01179   2.61020
   R25        2.02200   0.01031   0.00000   0.00946   0.00473   2.02673
   R26        2.49695   0.05394   0.00000   0.03508   0.01749   2.51444
   R27        1.88973   0.01191   0.00000   0.00919   0.00459   1.89432
   R28        2.49603   0.02819   0.00000   0.01843   0.00921   2.50524
   R29        2.02201   0.00499   0.00000   0.00457   0.00229   2.02429
   R30        3.90704   0.00243   0.00000   0.00535   0.00267   3.90971
   R31        2.89648   0.03070   0.00000   0.03273   0.01635   2.91282
   R32        2.02201   0.01709   0.00000   0.01568   0.00790   2.02991
   R33        2.02201   0.01638   0.00000   0.01503   0.00756   2.02956
   R34        2.02201   0.01649   0.00000   0.01512   0.00746   2.02948
   R35        2.82594   0.01318   0.00000   0.01360   0.00686   2.83280
   R36        2.02201   0.01683   0.00000   0.01544   0.00772   2.02973
   R37        2.02201   0.01682   0.00000   0.01543   0.00772   2.02972
   R38        2.55994   0.03453   0.00000   0.02416   0.01222   2.57216
   R39        2.59778   0.02583   0.00000   0.01928   0.00960   2.60738
   R40        2.59316   0.02766   0.00000   0.02017   0.01017   2.60334
   R41        2.02201   0.00471   0.00000   0.00432   0.00216   2.02417
   R42        2.49581   0.05611   0.00000   0.03620   0.01803   2.51384
   R43        1.88973   0.01277   0.00000   0.00985   0.00492   1.89465
   R44        2.49985   0.02578   0.00000   0.01681   0.00840   2.50824
   R45        2.02201   0.00593   0.00000   0.00544   0.00272   2.02472
   R46        3.73891   0.00667   0.00000   0.01133   0.00573   3.74464
   R47        2.26767  -0.07423   0.00000  -0.09255  -0.04627   2.22140
   R48        2.64562  -0.07236   0.00000  -0.11340  -0.05670   2.58892
   R49        3.48283   0.04796   0.00000   0.06065   0.03028   3.51312
   R50        2.02201   0.01564   0.00000   0.01435   0.00713   2.02914
   R51        2.02201   0.01921   0.00000   0.01762   0.00889   2.03090
   R52        2.02200   0.01783   0.00000   0.01636   0.00802   2.03003
   R53        2.91018  -0.00938   0.00000  -0.00985  -0.00469   2.90549
   R54        2.02201   0.00078   0.00000   0.00071   0.00036   2.02237
   R55        2.02201   0.01767   0.00000   0.01621   0.00810   2.03011
   R56        2.91018   0.01094   0.00000   0.01332   0.00682   2.91700
   R57        2.02201   0.01926   0.00000   0.01767   0.00884   2.03084
   R58        2.02201   0.01641   0.00000   0.01505   0.00753   2.02953
   R59        2.91018  -0.01358   0.00000  -0.01484  -0.00744   2.90274
   R60        2.37803   0.00832   0.00000   0.00445   0.00232   2.38035
   R61        2.77789  -0.08005   0.00000  -0.07548  -0.03774   2.74016
   R62        4.98197  -0.01935   0.00000  -0.04335  -0.02154   4.96042
   R63        1.88973   0.01763   0.00000   0.01360   0.00680   1.89652
   R64        1.88973   0.01634   0.00000   0.01260   0.00630   1.89603
    A1        1.91063  -0.01202   0.00000  -0.01859  -0.00930   1.90133
    A2        1.91063   0.00876   0.00000   0.01423   0.00709   1.91772
    A3        1.91064   0.00587   0.00000   0.00825   0.00409   1.91473
    A4        1.91063   0.00364   0.00000   0.00647   0.00327   1.91390
    A5        1.91063  -0.00145   0.00000  -0.00449  -0.00222   1.90841
    A6        1.91064  -0.00480   0.00000  -0.00587  -0.00294   1.90769
    A7        1.98277  -0.00932   0.00000  -0.01055  -0.00528   1.97749
    A8        1.84810   0.00751   0.00000   0.01174   0.00587   1.85398
    A9        1.84810   0.00628   0.00000   0.01216   0.00608   1.85418
   A10        1.84810  -0.00021   0.00000  -0.00202  -0.00100   1.84711
   A11        1.84810   0.00640   0.00000   0.01096   0.00549   1.85360
   A12        2.09439  -0.01204   0.00000  -0.02400  -0.01201   2.08239
   A13        2.00008   0.01320   0.00000   0.01865   0.00921   2.00929
   A14        1.84433   0.00566   0.00000   0.01094   0.00547   1.84980
   A15        1.84433   0.00083   0.00000   0.00498   0.00251   1.84684
   A16        1.84433  -0.00448   0.00000  -0.00468  -0.00238   1.84195
   A17        1.84433  -0.00293   0.00000  -0.00346  -0.00174   1.84259
   A18        2.09439  -0.01093   0.00000  -0.02477  -0.01240   2.08199
   A19        2.08403   0.00425   0.00000   0.00232   0.00112   2.08515
   A20        2.04894  -0.00355   0.00000  -0.00805  -0.00395   2.04499
   A21        2.15013  -0.00074   0.00000   0.00564   0.00278   2.15291
   A22        1.94451  -0.02518   0.00000  -0.02262  -0.01135   1.93316
   A23        1.89657  -0.00646   0.00000  -0.01031  -0.00528   1.89129
   A24        1.91063   0.01107   0.00000   0.01675   0.00838   1.91901
   A25        1.91063   0.00447   0.00000   0.00636   0.00315   1.91378
   A26        1.91063   0.00558   0.00000   0.00841   0.00421   1.91484
   A27        1.91064  -0.00809   0.00000  -0.01224  -0.00616   1.90448
   A28        1.91063  -0.00708   0.00000  -0.00993  -0.00496   1.90567
   A29        1.91063  -0.00595   0.00000  -0.00935  -0.00470   1.90593
   A30        1.99941  -0.01048   0.00000  -0.00884  -0.00448   1.99493
   A31        1.84447   0.00956   0.00000   0.01559   0.00785   1.85232
   A32        1.84448   0.00797   0.00000   0.01216   0.00607   1.85054
   A33        1.84447   0.00182   0.00000   0.00178   0.00091   1.84539
   A34        1.84447   0.00435   0.00000   0.00622   0.00313   1.84760
   A35        2.09440  -0.01496   0.00000  -0.02882  -0.01442   2.07997
   A36        2.27998   0.00002   0.00000   0.00115   0.00065   2.28062
   A37        2.14967   0.00632   0.00000   0.00812   0.00397   2.15364
   A38        1.85353  -0.00634   0.00000  -0.00928  -0.00463   1.84890
   A39        1.87085   0.01521   0.00000   0.01692   0.00842   1.87927
   A40        2.20617  -0.00582   0.00000  -0.00579  -0.00288   2.20329
   A41        2.20617  -0.00939   0.00000  -0.01113  -0.00555   2.20062
   A42        1.90532  -0.00074   0.00000   0.00011   0.00005   1.90537
   A43        2.18893  -0.00134   0.00000  -0.00261  -0.00130   2.18763
   A44        2.18894   0.00208   0.00000   0.00250   0.00125   2.19019
   A45        1.89419   0.00480   0.00000   0.00815   0.00409   1.89828
   A46        2.19450  -0.00324   0.00000  -0.00533  -0.00268   2.19182
   A47        2.19450  -0.00156   0.00000  -0.00282  -0.00142   2.19308
   A48        1.90080  -0.01292   0.00000  -0.01586  -0.00793   1.89287
   A49        2.11956   0.00344   0.00000   0.00534   0.00282   2.12238
   A50        2.26170   0.00956   0.00000   0.01082   0.00525   2.26695
   A51        1.91063   0.00940   0.00000   0.01422   0.00706   1.91770
   A52        1.91063   0.00561   0.00000   0.00832   0.00413   1.91476
   A53        1.91063   0.00454   0.00000   0.00663   0.00337   1.91400
   A54        1.91063  -0.00696   0.00000  -0.01010  -0.00514   1.90549
   A55        1.91063  -0.00675   0.00000  -0.00996  -0.00497   1.90566
   A56        1.91063  -0.00584   0.00000  -0.00912  -0.00453   1.90611
   A57        1.97348  -0.01239   0.00000  -0.01120  -0.00542   1.96806
   A58        1.85012   0.00833   0.00000   0.01298   0.00652   1.85664
   A59        1.85012   0.00749   0.00000   0.01100   0.00540   1.85552
   A60        1.85012   0.00464   0.00000   0.00665   0.00330   1.85342
   A61        1.85012   0.00496   0.00000   0.00700   0.00347   1.85359
   A62        2.09439  -0.01476   0.00000  -0.02809  -0.01403   2.08036
   A63        2.28544  -0.00114   0.00000   0.00117   0.00079   2.28623
   A64        2.14590   0.00945   0.00000   0.00984   0.00471   2.15062
   A65        1.85173  -0.00832   0.00000  -0.01101  -0.00551   1.84622
   A66        1.87261   0.01627   0.00000   0.01725   0.00857   1.88118
   A67        2.20529  -0.00165   0.00000   0.00105   0.00055   2.20584
   A68        2.20529  -0.01462   0.00000  -0.01830  -0.00912   2.19616
   A69        1.91057  -0.00121   0.00000   0.00059   0.00032   1.91089
   A70        2.18631  -0.00050   0.00000  -0.00194  -0.00098   2.18533
   A71        2.18631   0.00171   0.00000   0.00135   0.00066   2.18697
   A72        1.89145   0.00212   0.00000   0.00531   0.00271   1.89416
   A73        2.19587  -0.00133   0.00000  -0.00306  -0.00156   2.19431
   A74        2.19587  -0.00079   0.00000  -0.00225  -0.00115   2.19472
   A75        1.89840  -0.00883   0.00000  -0.01206  -0.00606   1.89233
   A76        2.08016  -0.00494   0.00000  -0.00322  -0.00138   2.07879
   A77        2.25268   0.01357   0.00000   0.01452   0.00704   2.25973
   A78        1.36223   0.01705   0.00000   0.02673   0.01344   1.37567
   A79        1.90235   0.00990   0.00000   0.02070   0.01023   1.91258
   A80        1.88249   0.00334   0.00000   0.00019  -0.00020   1.88229
   A81        2.59751  -0.00409   0.00000  -0.01611  -0.00809   2.58941
   A82        2.55413   0.02142   0.00000   0.02150   0.01088   2.56501
   A83        1.91063  -0.00402   0.00000  -0.00516  -0.00262   1.90802
   A84        1.91063  -0.00697   0.00000  -0.01085  -0.00529   1.90534
   A85        1.91063   0.00851   0.00000   0.01290   0.00639   1.91702
   A86        1.91063  -0.00396   0.00000  -0.00629  -0.00309   1.90754
   A87        1.91063   0.00277   0.00000   0.00436   0.00205   1.91269
   A88        1.91063   0.00366   0.00000   0.00504   0.00252   1.91316
   A89        1.91063  -0.02124   0.00000  -0.02882  -0.01430   1.89633
   A90        1.91064  -0.01770   0.00000  -0.01969  -0.01010   1.90053
   A91        1.91063   0.06799   0.00000   0.09125   0.04600   1.95663
   A92        1.91063   0.01220   0.00000   0.01034   0.00499   1.91563
   A93        1.91063  -0.02513   0.00000  -0.03614  -0.01805   1.89258
   A94        1.91063  -0.01612   0.00000  -0.01695  -0.00865   1.90198
   A95        1.91063   0.00199   0.00000   0.01263   0.00634   1.91698
   A96        1.91063  -0.01509   0.00000  -0.02457  -0.01219   1.89844
   A97        1.91063   0.03262   0.00000   0.04088   0.02021   1.93084
   A98        1.91063   0.00366   0.00000   0.00093   0.00043   1.91106
   A99        1.91063  -0.00886   0.00000  -0.00711  -0.00370   1.90693
   A100       1.91063  -0.01432   0.00000  -0.02276  -0.01123   1.89941
   A101       2.09836   0.01103   0.00000   0.01434   0.00753   2.10589
   A102       2.09242  -0.00549   0.00000  -0.00714  -0.00375   2.08866
   A103       2.09241  -0.00554   0.00000  -0.00720  -0.00378   2.08863
   A104       2.30132   0.01573   0.00000   0.02349   0.01261   2.31393
   A105       2.34223  -0.03299   0.00000  -0.04923  -0.02461   2.31762
   A106       2.20330  -0.01292   0.00000  -0.01928  -0.00964   2.19366
   A107       1.73765   0.04591   0.00000   0.06851   0.03425   1.77190
   A108       1.80563   0.00090   0.00000   0.00071   0.00020   1.80583
   A109       1.70936  -0.00281   0.00000  -0.00484  -0.00237   1.70699
   A110       1.99093   0.00470   0.00000   0.01087   0.00564   1.99657
   A111       2.22081   0.00510   0.00000   0.00879   0.00438   2.22519
   A112       1.81107  -0.00782   0.00000  -0.00910  -0.00432   1.80675
   A113       1.92618   0.00149   0.00000  -0.00314  -0.00185   1.92434
    D1        0.00000   0.00696   0.00000   0.01623   0.00810   0.00810
    D2        2.02085   0.00646   0.00000   0.01553   0.00775   2.02859
    D3       -2.02085   0.00020   0.00000   0.00092   0.00046  -2.02039
    D4       -2.09439   0.00449   0.00000   0.01096   0.00549  -2.08890
    D5       -0.07355   0.00400   0.00000   0.01026   0.00514  -0.06841
    D6        2.16794  -0.00226   0.00000  -0.00434  -0.00215   2.16579
    D7        2.09439   0.00142   0.00000   0.00439   0.00219   2.09659
    D8       -2.16795   0.00092   0.00000   0.00369   0.00184  -2.16611
    D9        0.07354  -0.00534   0.00000  -0.01091  -0.00545   0.06809
   D10       -0.90364  -0.00159   0.00000  -0.00496  -0.00246  -0.90611
   D11        1.11941   0.00364   0.00000   0.00634   0.00319   1.12259
   D12       -2.92669  -0.00560   0.00000  -0.01390  -0.00695  -2.93364
   D13       -2.92449  -0.00565   0.00000  -0.01236  -0.00618  -2.93067
   D14       -0.90144  -0.00042   0.00000  -0.00107  -0.00053  -0.90197
   D15        1.33564  -0.00966   0.00000  -0.02131  -0.01066   1.32498
   D16        1.11720   0.00509   0.00000   0.01105   0.00553   1.12273
   D17        3.14025   0.01032   0.00000   0.02235   0.01118  -3.13175
   D18       -0.90585   0.00108   0.00000   0.00211   0.00104  -0.90480
   D19       -0.44793   0.00058   0.00000  -0.00226  -0.00114  -0.44906
   D20        2.70744   0.00347   0.00000   0.00447   0.00219   2.70963
   D21       -2.47098  -0.01051   0.00000  -0.02258  -0.01126  -2.48223
   D22        0.68439  -0.00762   0.00000  -0.01585  -0.00793   0.67646
   D23        1.57512   0.00676   0.00000   0.01155   0.00577   1.58089
   D24       -1.55270   0.00965   0.00000   0.01829   0.00910  -1.54360
   D25        2.78086   0.01266   0.00000   0.02522   0.01251   2.79336
   D26       -0.37535   0.00958   0.00000   0.01796   0.00891  -0.36644
   D27       -2.78943  -0.00888   0.00000  -0.01973  -0.00983  -2.79927
   D28        0.36650  -0.00591   0.00000  -0.01268  -0.00635   0.36015
   D29        0.17655  -0.00708   0.00000  -0.01920  -0.00957   0.16698
   D30       -0.17245   0.00362   0.00000   0.00469   0.00234  -0.17010
   D31        0.00000  -0.00007   0.00000  -0.00062  -0.00035  -0.00035
   D32        2.02297   0.00272   0.00000   0.00688   0.00341   2.02637
   D33       -2.02296  -0.00492   0.00000  -0.01133  -0.00568  -2.02864
   D34       -2.09439   0.00033   0.00000   0.00022   0.00009  -2.09430
   D35       -0.07143   0.00311   0.00000   0.00772   0.00385  -0.06758
   D36        2.16583  -0.00453   0.00000  -0.01050  -0.00524   2.16059
   D37        2.09440   0.00145   0.00000   0.00262   0.00133   2.09573
   D38       -2.16582   0.00424   0.00000   0.01012   0.00509  -2.16073
   D39        0.07143  -0.00340   0.00000  -0.00809  -0.00400   0.06744
   D40        2.39418   0.00013   0.00000   0.00163   0.00087   2.39504
   D41       -0.75219  -0.00101   0.00000  -0.00211  -0.00101  -0.75320
   D42        0.37121  -0.00714   0.00000  -0.01386  -0.00691   0.36430
   D43       -2.77515  -0.00828   0.00000  -0.01760  -0.00878  -2.78394
   D44       -1.86604   0.00707   0.00000   0.01577   0.00789  -1.85815
   D45        1.27078   0.00593   0.00000   0.01203   0.00602   1.27679
   D46        3.13289  -0.00260   0.00000  -0.00880  -0.00443   3.12845
   D47       -0.00871  -0.00058   0.00000  -0.00166  -0.00082  -0.00953
   D48       -0.00455  -0.00163   0.00000  -0.00558  -0.00282  -0.00737
   D49        3.13705   0.00039   0.00000   0.00157   0.00079   3.13784
   D50       -3.12624   0.00115   0.00000   0.00460   0.00231  -3.12394
   D51        0.01534   0.00042   0.00000   0.00188   0.00095   0.01629
   D52        0.01158   0.00026   0.00000   0.00166   0.00083   0.01241
   D53       -3.13002  -0.00048   0.00000  -0.00106  -0.00052  -3.13054
   D54       -0.00395   0.00236   0.00000   0.00761   0.00384  -0.00011
   D55        3.09103   0.00440   0.00000   0.01397   0.00703   3.09806
   D56        3.13764   0.00034   0.00000   0.00047   0.00023   3.13787
   D57       -0.05056   0.00238   0.00000   0.00683   0.00342  -0.04714
   D58       -0.01424   0.00108   0.00000   0.00292   0.00147  -0.01276
   D59        3.12736  -0.00119   0.00000  -0.00407  -0.00204   3.12532
   D60        3.12736   0.00182   0.00000   0.00564   0.00284   3.13020
   D61       -0.01423  -0.00045   0.00000  -0.00135  -0.00068  -0.01491
   D62        0.01129  -0.00222   0.00000  -0.00659  -0.00331   0.00798
   D63       -3.07870  -0.00418   0.00000  -0.01335  -0.00672  -3.08542
   D64       -3.13030   0.00005   0.00000   0.00039   0.00021  -3.13010
   D65        0.06289  -0.00191   0.00000  -0.00636  -0.00320   0.05969
   D66        3.01158   0.00296   0.00000   0.00056   0.00015   3.01173
   D67        0.71774  -0.00178   0.00000  -0.00727  -0.00371   0.71403
   D68       -1.31656  -0.00369   0.00000  -0.00500  -0.00236  -1.31891
   D69       -0.18724   0.00476   0.00000   0.00755   0.00369  -0.18355
   D70       -2.48108   0.00002   0.00000  -0.00028  -0.00017  -2.48125
   D71        1.76781  -0.00189   0.00000   0.00199   0.00119   1.76899
   D72        0.00000  -0.00015   0.00000  -0.00018  -0.00001  -0.00001
   D73       -2.01965  -0.00435   0.00000  -0.01027  -0.00511  -2.02476
   D74        2.01965   0.00393   0.00000   0.00913   0.00462   2.02427
   D75        2.09440   0.00052   0.00000   0.00126   0.00060   2.09499
   D76        0.07474  -0.00367   0.00000  -0.00884  -0.00450   0.07024
   D77       -2.16914   0.00460   0.00000   0.01056   0.00522  -2.16392
   D78       -2.09439  -0.00042   0.00000  -0.00075  -0.00034  -2.09474
   D79        2.16914  -0.00461   0.00000  -0.01085  -0.00544   2.16370
   D80       -0.07474   0.00366   0.00000   0.00855   0.00428  -0.07046
   D81       -0.54289  -0.00070   0.00000  -0.00212  -0.00115  -0.54405
   D82        2.57988  -0.00070   0.00000  -0.00233  -0.00127   2.57861
   D83        1.47676   0.00569   0.00000   0.01174   0.00587   1.48263
   D84       -1.68365   0.00569   0.00000   0.01154   0.00575  -1.67790
   D85       -2.56255  -0.00628   0.00000  -0.01380  -0.00693  -2.56947
   D86        0.56023  -0.00628   0.00000  -0.01401  -0.00705   0.55318
   D87        3.13232  -0.00351   0.00000  -0.00830  -0.00421   3.12811
   D88       -0.00927  -0.00146   0.00000  -0.00287  -0.00143  -0.01070
   D89        0.00716  -0.00365   0.00000  -0.00828  -0.00418   0.00299
   D90       -3.13443  -0.00160   0.00000  -0.00284  -0.00140  -3.13583
   D91       -3.13415   0.00308   0.00000   0.00735   0.00371  -3.13044
   D92        0.00744   0.00095   0.00000   0.00244   0.00123   0.00867
   D93       -0.00735   0.00310   0.00000   0.00725   0.00365  -0.00371
   D94        3.13424   0.00097   0.00000   0.00234   0.00117   3.13540
   D95       -0.00464   0.00310   0.00000   0.00668   0.00336  -0.00128
   D96       -2.83601   0.00099   0.00000   0.00608   0.00313  -2.83287
   D97        3.13696   0.00106   0.00000   0.00124   0.00060   3.13755
   D98        0.30558  -0.00106   0.00000   0.00064   0.00037   0.30596
   D99        0.00457  -0.00113   0.00000  -0.00310  -0.00158   0.00299
   D100      -3.13702  -0.00254   0.00000  -0.00538  -0.00270  -3.13973
   D101      -3.13702   0.00100   0.00000   0.00181   0.00090  -3.13612
   D102       0.00457  -0.00041   0.00000  -0.00047  -0.00022   0.00435
   D103       0.00004  -0.00122   0.00000  -0.00221  -0.00109  -0.00106
   D104       2.79122  -0.00384   0.00000  -0.00649  -0.00323   2.78800
   D105      -3.14156   0.00019   0.00000   0.00007   0.00003  -3.14153
   D106      -0.35037  -0.00244   0.00000  -0.00421  -0.00210  -0.35247
   D107       0.98317  -0.00185   0.00000  -0.00325  -0.00163   0.98154
   D108       2.92253  -0.00208   0.00000  -0.00441  -0.00228   2.92026
   D109      -1.10020  -0.00421   0.00000  -0.01184  -0.00618  -1.10638
   D110      -1.77696   0.00113   0.00000   0.00237   0.00123  -1.77573
   D111       0.16241   0.00089   0.00000   0.00121   0.00058   0.16299
   D112       2.42286  -0.00124   0.00000  -0.00622  -0.00333   2.41954
   D113       0.00000  -0.00286   0.00000  -0.00280  -0.00138  -0.00138
   D114       1.83244   0.00455   0.00000   0.00278   0.00133   1.83377
   D115       0.00001   0.00296   0.00000   0.00845   0.00429   0.00430
   D116      -1.85601  -0.01176   0.00000  -0.02075  -0.01025  -1.86626
   D117      -2.03588  -0.00609   0.00000  -0.00778  -0.00397  -2.03985
   D118       2.26375  -0.00726   0.00000  -0.00868  -0.00426   2.25950
   D119       0.04819  -0.00165   0.00000   0.00089   0.00052   0.04872
   D120      -0.58452   0.01641   0.00000   0.02741   0.01363  -0.57089
   D121      -2.56807   0.01523   0.00000   0.02651   0.01335  -2.55472
   D122       1.49956   0.02085   0.00000   0.03608   0.01813   1.51768
   D123       3.13965  -0.00364   0.00000  -0.00688  -0.00335   3.13631
   D124       1.04526   0.00527   0.00000   0.01015   0.00517   1.05043
   D125      -1.04914  -0.00579   0.00000  -0.01292  -0.00636  -1.05550
   D126      -1.04914  -0.00166   0.00000  -0.00263  -0.00135  -1.05049
   D127       3.13965   0.00725   0.00000   0.01441   0.00716  -3.13637
   D128       1.04526  -0.00381   0.00000  -0.00866  -0.00437   1.04088
   D129       1.04526  -0.00256   0.00000  -0.00457  -0.00234   1.04292
   D130      -1.04914   0.00634   0.00000   0.01246   0.00618  -1.04296
   D131       3.13965  -0.00472   0.00000  -0.01061  -0.00535   3.13430
   D132      -0.58224  -0.00194   0.00000  -0.00453  -0.00231  -0.58455
   D133      -2.67664   0.00160   0.00000   0.00164   0.00079  -2.67585
   D134       1.51215   0.00840   0.00000   0.01954   0.00981   1.52196
   D135       1.51215  -0.00171   0.00000  -0.00607  -0.00314   1.50902
   D136      -0.58224   0.00183   0.00000   0.00010  -0.00004  -0.58229
   D137      -2.67664   0.00864   0.00000   0.01799   0.00898  -2.66766
   D138      -2.67664  -0.01203   0.00000  -0.02592  -0.01300  -2.68964
   D139       1.51215  -0.00849   0.00000  -0.01975  -0.00991   1.50224
   D140      -0.58224  -0.00169   0.00000  -0.00186  -0.00089  -0.58313
   D141       1.93784  -0.01802   0.00000  -0.04966  -0.02496   1.91287
   D142      -1.20375  -0.01949   0.00000  -0.05056  -0.02530  -1.22906
   D143      -2.25095  -0.00103   0.00000  -0.01351  -0.00688  -2.25784
   D144       0.89064  -0.00251   0.00000  -0.01441  -0.00722   0.88342
   D145      -0.15656  -0.01074   0.00000  -0.03066  -0.01537  -0.17192
   D146       2.98504  -0.01222   0.00000  -0.03156  -0.01570   2.96933
   D147       0.21219  -0.03368   0.00000  -0.07502  -0.03723   0.17496
   D148      -2.92940  -0.03220   0.00000  -0.07411  -0.03689  -2.96630
   D149       3.14159  -0.00033   0.00000  -0.00245  -0.00128   3.14031
   D150       0.00000   0.00029   0.00000  -0.00075  -0.00044  -0.00043
   D151       0.00000  -0.00180   0.00000  -0.00335  -0.00161  -0.00162
   D152      -3.14159  -0.00118   0.00000  -0.00165  -0.00077   3.14083
   D153      -0.03963  -0.01408   0.00000  -0.03358  -0.01651  -0.05614
   D154       1.91215  -0.01547   0.00000  -0.03320  -0.01629   1.89586
   D155      -1.94372  -0.01410   0.00000  -0.03171  -0.01558  -1.95930
         Item               Value     Threshold  Converged?
 Maximum Force            0.080046     0.000450     NO 
 RMS     Force            0.015161     0.000300     NO 
 Maximum Displacement     0.326370     0.001800     NO 
 RMS     Displacement     0.054674     0.001200     NO 
 Predicted change in Energy=-4.233957D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.475332    0.579090    0.810947
      2          6           0       -5.578979    0.319930   -0.228605
      3          6           0       -5.227261   -0.809659   -1.226160
      4          6           0       -3.870347   -0.664094   -1.921317
      5          8           0       -3.363915    0.484469   -2.061289
      6          8           0       -3.321425   -1.724041   -2.346561
      7          6           0       -1.531321    4.759055    1.722220
      8          6           0       -1.532311    4.124634    0.318240
      9          6           0       -0.483369    3.075252    0.115397
     10          6           0       -0.550492    1.861441   -0.493151
     11          7           0        0.824415    3.209355    0.553537
     12          6           0        1.514718    2.126071    0.206511
     13          7           0        0.704290    1.288094   -0.424780
     14          6           0        5.626347    0.644338    2.206756
     15          6           0        6.087829   -0.115931    0.947813
     16          6           0        4.966471   -0.387767   -0.009175
     17          6           0        3.641115   -0.608916    0.208087
     18          7           0        5.135689   -0.436837   -1.377646
     19          6           0        3.965452   -0.681526   -1.960979
     20          7           0        3.038305   -0.789842   -1.017368
     21          1           0       -3.659817   -0.087550    0.624974
     22          1           0       -4.859505    0.413087    1.800888
     23          1           0       -4.131380    1.593833    0.728938
     24          1           0       -6.432906   -0.029969    0.321120
     25          1           0       -5.660538    1.218886   -0.810421
     26          1           0       -5.156462   -1.708422   -0.642341
     27          1           0       -5.960435   -0.747807   -2.008922
     28          1           0       -0.754723    4.320985    2.321989
     29          1           0       -2.479878    4.588971    2.196045
     30          1           0       -1.361161    5.816537    1.641812
     31          1           0       -2.473614    3.617977    0.220591
     32          1           0       -1.290800    4.917171   -0.365544
     33          1           0       -1.419399    1.427434   -0.948008
     34          1           0        1.191087    3.998266    1.051572
     35          1           0        2.554809    1.960555    0.402228
     36          1           0        4.570625    0.834875    2.151849
     37          1           0        5.833709    0.056379    3.081271
     38          1           0        6.150514    1.579059    2.276894
     39          1           0        6.434364   -1.075546    1.283543
     40          1           0        6.768825    0.536648    0.433963
     41          1           0        3.148926   -0.635804    1.159075
     42          1           0        6.006183   -0.305872   -1.857549
     43          1           0        3.799305   -0.774396   -3.015375
     44          8           0        0.054133   -0.481937   -2.710679
     45          1           0       -0.823038   -1.263625   -2.673687
     46          1           0       -1.015726    0.331698   -2.445560
     47          6           0       -3.052715   -1.869166    3.352467
     48          1           0       -2.767361   -2.903868    3.383375
     49          1           0       -2.699287   -1.376186    4.239625
     50          1           0       -4.123902   -1.799795    3.310678
     51          6           0       -2.443116   -1.196666    2.111459
     52          1           0       -2.743264   -0.169535    2.096583
     53          1           0       -2.807518   -1.694265    1.231856
     54          6           0       -0.900604   -1.254464    2.118136
     55          1           0       -0.537741   -1.192268    3.127783
     56          1           0       -0.521237   -0.426268    1.549265
     57          6           0       -0.405266   -2.561610    1.481343
     58          8           0        0.166781   -2.552936    0.359138
     59          7           0       -0.597727   -3.818017    2.179183
     60          1           0       -0.360020   -4.766584    1.953522
     61          1           0       -1.039172   -3.929299    3.073287
     62         30           0        1.069874   -0.611303   -1.159020
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1829027      0.0927149      0.0844369
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2901.7866083195 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19496 LenP2D=   72941.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.63D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993   -0.001168   -0.000963   -0.003408 Ang=  -0.43 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.20894413     A.U. after   12 cycles
            NFock= 12  Conv=0.69D-08     -V/T= 1.9687
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19496 LenP2D=   72941.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.025538641   -0.007694641   -0.007099612
      3        6           0.012648808    0.024993933    0.013910125
      4        6          -0.010657205   -0.023878904    0.000248657
      5        8           0.039643636    0.059044641    0.003393783
      6        8           0.022412130   -0.029452961   -0.003672516
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.017452484   -0.010156824    0.014950089
      9        6          -0.016433170    0.022911276    0.011399475
     10        6          -0.007092371   -0.001267174   -0.002340547
     11        7          -0.004664926    0.026204127    0.008735700
     12        6           0.022028114   -0.016228168   -0.000616495
     13        7           0.006100198   -0.041589614   -0.011251990
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.026058660    0.005998963   -0.001526038
     16        6           0.021300900    0.007534529    0.017304882
     17        6           0.000135364   -0.000208881    0.010650170
     18        7           0.027847216    0.002899961    0.000346491
     19        6          -0.018607796   -0.005853142   -0.021104199
     20        7          -0.034446621   -0.006703617   -0.003254553
     21        1           0.004219725    0.000877365   -0.005392921
     22        1          -0.001983684   -0.001498528    0.016429464
     23        1           0.007784189    0.013887085    0.001692044
     24        1          -0.022280627    0.008041281   -0.002032211
     25        1          -0.018918748    0.011918092   -0.003574115
     26        1          -0.010030544   -0.020818483   -0.005585466
     27        1          -0.014312774   -0.016106380   -0.008253438
     28        1           0.008218432   -0.003001032    0.015126453
     29        1          -0.010022154    0.000080930    0.009756706
     30        1           0.001350729    0.014312078    0.003952916
     31        1          -0.013209238    0.003703193   -0.019165931
     32        1          -0.014143440    0.007450504   -0.019206089
     33        1          -0.006877240   -0.005545592   -0.002774515
     34        1           0.002625165    0.008463581    0.004009194
     35        1           0.004069422    0.000130036    0.001341103
     36        1          -0.013444899    0.005825295    0.005098820
     37        1           0.000961136   -0.003818677    0.013868596
     38        1           0.004851837    0.012640435    0.004852562
     39        1           0.021984400   -0.008961057   -0.003636055
     40        1           0.022889583   -0.005654428   -0.005507737
     41        1          -0.006641968   -0.002896844    0.000972100
     42        1           0.009447662    0.000568499   -0.004243270
     43        1          -0.000318245    0.000048127   -0.004929111
     44        8          -0.159000544   -0.011699094    0.005102378
     45        1           0.053139321    0.034822547   -0.016613231
     46        1           0.044808509   -0.035556150   -0.023507720
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.001221534   -0.015545455    0.003840842
     49        1           0.002826679    0.005498834    0.015088134
     50        1          -0.014675294   -0.001206631    0.002043651
     51        6           0.012236249   -0.013508095    0.024120721
     52        1           0.001034889    0.008854838    0.001738219
     53        1          -0.005772990   -0.002541890   -0.012953240
     54        6          -0.007806809   -0.027571120   -0.002620590
     55        1           0.005758612    0.002823386    0.014971003
     56        1           0.009663283    0.007183043   -0.008724612
     57        6          -0.003596665   -0.045965942    0.029771547
     58        8           0.014205005    0.011515408   -0.021247547
     59        7          -0.000462813    0.041145071   -0.003633852
     60        1           0.016683721   -0.001284773   -0.035688722
     61        1          -0.009613180    0.025849306    0.012936429
     62       30           0.008854731   -0.006123891    0.032085379
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.159000544 RMS     0.019571664

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.074282886 RMS     0.012495947
 Search for a local minimum.
 Step number   2 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -4.11D-02 DEPred=-4.23D-02 R= 9.70D-01
 TightC=F SS=  1.41D+00  RLast= 1.78D-01 DXNew= 5.0454D-01 5.3505D-01
 Trust test= 9.70D-01 RLast= 1.78D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00237   0.00240   0.00282   0.00322   0.00333
     Eigenvalues ---    0.00350   0.00364   0.00415   0.00486   0.00753
     Eigenvalues ---    0.00766   0.00766   0.00890   0.00909   0.01033
     Eigenvalues ---    0.01270   0.01651   0.01674   0.01901   0.01973
     Eigenvalues ---    0.02058   0.02283   0.02302   0.02325   0.02340
     Eigenvalues ---    0.02357   0.02494   0.02527   0.02613   0.02726
     Eigenvalues ---    0.02736   0.02923   0.03201   0.03600   0.03842
     Eigenvalues ---    0.03952   0.03977   0.04141   0.04239   0.04474
     Eigenvalues ---    0.04567   0.04839   0.05050   0.05151   0.05411
     Eigenvalues ---    0.05483   0.05660   0.05672   0.05694   0.05706
     Eigenvalues ---    0.05721   0.05734   0.05736   0.05741   0.05783
     Eigenvalues ---    0.05891   0.06305   0.06360   0.07196   0.07961
     Eigenvalues ---    0.08025   0.08054   0.08853   0.09089   0.09247
     Eigenvalues ---    0.09322   0.09480   0.11231   0.11471   0.11762
     Eigenvalues ---    0.12047   0.12180   0.12563   0.12639   0.12695
     Eigenvalues ---    0.12803   0.14516   0.15177   0.15701   0.15955
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16309   0.18714
     Eigenvalues ---    0.20089   0.21430   0.21817   0.21916   0.22038
     Eigenvalues ---    0.22588   0.22611   0.22691   0.22840   0.23067
     Eigenvalues ---    0.23428   0.23910   0.24401   0.24550   0.24940
     Eigenvalues ---    0.24956   0.24980   0.27501   0.28262   0.28326
     Eigenvalues ---    0.28416   0.28669   0.28998   0.29140   0.29583
     Eigenvalues ---    0.32118   0.32564   0.33099   0.35351   0.36697
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.43315   0.43500   0.44645   0.46891
     Eigenvalues ---    0.47278   0.47680   0.47688   0.47688   0.49044
     Eigenvalues ---    0.50695   0.51280   0.58448   0.59470   0.59761
     Eigenvalues ---    0.64370   0.76942   0.78258   0.796111000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.82441438D-02 EMin= 2.36826112D-03
 Quartic linear search produced a step of  2.00000.
 Maximum step size (   0.505) exceeded in Quadratic search.
    -- Step size scaled by   0.930
 Iteration  1 RMS(Cart)=  0.14433282 RMS(Int)=  0.01288442
 Iteration  2 RMS(Cart)=  0.02160902 RMS(Int)=  0.00066071
 Iteration  3 RMS(Cart)=  0.00026706 RMS(Int)=  0.00065235
 New curvilinear step failed, DQL= 9.79D-07 SP=-1.72D-01.
 ITry= 1 IFail=1 DXMaxC= 8.73D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12768142 RMS(Int)=  0.01028023
 Iteration  2 RMS(Cart)=  0.01703067 RMS(Int)=  0.00055778
 Iteration  3 RMS(Cart)=  0.00015640 RMS(Int)=  0.00055348
 New curvilinear step failed, DQL= 6.24D-07 SP=-1.27D-01.
 ITry= 2 IFail=1 DXMaxC= 7.54D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11096613 RMS(Int)=  0.00803155
 Iteration  2 RMS(Cart)=  0.01327323 RMS(Int)=  0.00047332
 Iteration  3 RMS(Cart)=  0.00009377 RMS(Int)=  0.00047112
 New curvilinear step failed, DQL= 4.34D-07 SP=-8.16D-02.
 ITry= 3 IFail=1 DXMaxC= 6.35D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09538042 RMS(Int)=  0.00603859
 Iteration  2 RMS(Cart)=  0.01011618 RMS(Int)=  0.00040664
 Iteration  3 RMS(Cart)=  0.00005935 RMS(Int)=  0.00040557
 New curvilinear step failed, DQL= 2.94D-07 SP=-5.74D-02.
 ITry= 4 IFail=1 DXMaxC= 5.14D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08229639 RMS(Int)=  0.00426292
 Iteration  2 RMS(Cart)=  0.00755348 RMS(Int)=  0.00035860
 Iteration  3 RMS(Cart)=  0.00003947 RMS(Int)=  0.00035810
 New curvilinear step failed, DQL= 5.75D-07 SP=-1.10D-02.
 ITry= 5 IFail=1 DXMaxC= 3.93D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07311787 RMS(Int)=  0.00278206
 Iteration  2 RMS(Cart)=  0.00541919 RMS(Int)=  0.00033158
 Iteration  3 RMS(Cart)=  0.00002201 RMS(Int)=  0.00033141
 New curvilinear step failed, DQL= 8.01D-06 SP=-3.51D-04.
 ITry= 6 IFail=1 DXMaxC= 3.26D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06945350 RMS(Int)=  0.00162576
 Iteration  2 RMS(Cart)=  0.00333281 RMS(Int)=  0.00032911
 Iteration  3 RMS(Cart)=  0.00000122 RMS(Int)=  0.00032911
 Iteration  4 RMS(Cart)=  0.00000789 RMS(Int)=  0.00032912
 New curvilinear step failed, DQL= 3.36D-08 SP=-7.41D-02.
 ITry= 7 IFail=1 DXMaxC= 2.64D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07202621 RMS(Int)=  0.00157015
 Iteration  2 RMS(Cart)=  0.00267925 RMS(Int)=  0.00035375
 New curvilinear step failed, DQL= 6.65D-05 SP=-8.32D-02.
 ITry= 8 IFail=1 DXMaxC= 3.36D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07967718 RMS(Int)=  0.00242715
 Iteration  2 RMS(Cart)=  0.00406269 RMS(Int)=  0.00040549
 New curvilinear step failed, DQL= 1.83D-04 SP=-5.61D-03.
 ITry= 9 IFail=1 DXMaxC= 4.39D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09035155 RMS(Int)=  0.00362288
 Iteration  2 RMS(Cart)=  0.00681424 RMS(Int)=  0.00048273
 Iteration  3 RMS(Cart)=  0.00006442 RMS(Int)=  0.00048256
 New curvilinear step failed, DQL= 1.95D-04 SP=-4.05D-04.
 ITry=10 IFail=1 DXMaxC= 5.41D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03016265 RMS(Int)=  0.03621257 XScale=  5.00394048
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.03013959 RMS(Int)=  0.02721593 XScale=  2.50252103
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.03005832 RMS(Int)=  0.01831163 XScale=  1.66802282
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.02989758 RMS(Int)=  0.00963879 XScale=  1.25046942
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.02968742 RMS(Int)=  0.00254471 XScale=  0.99921716
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00463767 RMS(Int)=  0.00068621 XScale=  0.99736350
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00092753 RMS(Int)=  0.00207255 XScale=  0.99908609
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00092830 RMS(Int)=  0.00161048 XScale=  0.99895881
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00074264 RMS(Int)=  0.00170134 XScale=  0.99899394
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00014853 RMS(Int)=  0.00199751 XScale=  0.99907386
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00014853 RMS(Int)=  0.00192275 XScale=  0.99906189
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00014852 RMS(Int)=  0.00184833 XScale=  0.99905035
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00014852 RMS(Int)=  0.00177427 XScale=  0.99903939
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00014851 RMS(Int)=  0.00170064 XScale=  0.99902921
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00014850 RMS(Int)=  0.00162750 XScale=  0.99901999
 RedQX1 iteration     4 Try  7 RMS(Cart)=  0.00014849 RMS(Int)=  0.00155493 XScale=  0.99901198
 RedQX1 iteration     4 Try  8 RMS(Cart)=  0.00014847 RMS(Int)=  0.00148301 XScale=  0.99900540
 RedQX1 iteration     4 Try  9 RMS(Cart)=  0.00014846 RMS(Int)=  0.00141186 XScale=  0.99900055
 RedQX1 iteration     4 Try 10 RMS(Cart)=  0.00014844 RMS(Int)=  0.00134159 XScale=  0.99899774
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00009500 RMS(Int)=  0.00136677 XScale=  0.99899911
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00001900 RMS(Int)=  0.00140281 XScale=  0.99900037
 RedQX1 iteration     6 Try  2 RMS(Cart)=  0.00001900 RMS(Int)=  0.00139377 XScale=  0.99900022
 RedQX1 iteration     6 Try  3 RMS(Cart)=  0.00001900 RMS(Int)=  0.00138475 XScale=  0.99900010
 RedQX1 iteration     6 Try  4 RMS(Cart)=  0.00001900 RMS(Int)=  0.00137574 XScale=  0.99900002
 RedQX1 iteration     6 Try  5 RMS(Cart)=  0.00001900 RMS(Int)=  0.00136676 XScale=  0.99899997
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00001839 RMS(Int)=  0.00136704 XScale=  0.99899998
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00000368 RMS(Int)=  0.00137400 XScale=  0.99900001
 RedQX1 iteration     8 Try  2 RMS(Cart)=  0.00000368 RMS(Int)=  0.00137226 XScale=  0.99900001
 RedQX1 iteration     8 Try  3 RMS(Cart)=  0.00000368 RMS(Int)=  0.00137052 XScale=  0.99900001
 RedQX1 iteration     8 Try  4 RMS(Cart)=  0.00000368 RMS(Int)=  0.00136878 XScale=  0.99900001
 RedQX1 iteration     8 Try  5 RMS(Cart)=  0.00000368 RMS(Int)=  0.00136704 XScale=  0.99900001
 RedQX1 iteration     8 Try  6 RMS(Cart)=  0.00000368 RMS(Int)=  0.00136530 XScale=  0.99900001
 RedQX1 iteration     8 Try  7 RMS(Cart)=  0.00000368 RMS(Int)=  0.00136357 XScale=  0.99900002
 RedQX1 iteration     8 Try  8 RMS(Cart)=  0.00000368 RMS(Int)=  0.00136183 XScale=  0.99900002
 RedQX1 iteration     8 Try  9 RMS(Cart)=  0.00000368 RMS(Int)=  0.00136009 XScale=  0.99900003
 RedQX1 iteration     8 Try 10 RMS(Cart)=  0.00000368 RMS(Int)=  0.00135836 XScale=  0.99900004
 RedQX1 iteration     8 Try 11 RMS(Cart)=  0.00000368 RMS(Int)=  0.00135662 XScale=  0.99900005
 RedQX1 iteration     8 Try 12 RMS(Cart)=  0.00000368 RMS(Int)=  0.00135489 XScale=  0.99900006
 RedQX1 iteration     8 Try 13 RMS(Cart)=  0.00000368 RMS(Int)=  0.00135315 XScale=  0.99900007
 RedQX1 iteration     8 Try 14 RMS(Cart)=  0.00000368 RMS(Int)=  0.00135142 XScale=  0.99900008
 RedQX1 iteration     8 Try 15 RMS(Cart)=  0.00000368 RMS(Int)=  0.00134968 XScale=  0.99900010
 RedQX1 iteration     8 Try 16 RMS(Cart)=  0.00000368 RMS(Int)=  0.00134795 XScale=  0.99900011
 RedQX1 iteration     8 Try 17 RMS(Cart)=  0.00000368 RMS(Int)=  0.00134622 XScale=  0.99900013
 RedQX1 iteration     8 Try 18 RMS(Cart)=  0.00000368 RMS(Int)=  0.00134449 XScale=  0.99900015
 RedQX1 iteration     8 Try 19 RMS(Cart)=  0.00000368 RMS(Int)=  0.00134276 XScale=  0.99900017
 RedQX1 iteration     8 Try 20 RMS(Cart)=  0.00000368 RMS(Int)=  0.00134103 XScale=  0.99900020
 RedQX1 iteration     8 Try 21 RMS(Cart)=  0.00000368 RMS(Int)=  0.00133930 XScale=  0.99900022
 RedQX1 iteration     8 Try 22 RMS(Cart)=  0.00000368 RMS(Int)=  0.00133757 XScale=  0.99900025
 RedQX1 iteration     8 Try 23 RMS(Cart)=  0.00000368 RMS(Int)=  0.00133584 XScale=  0.99900027
 RedQX1 iteration     8 Try 24 RMS(Cart)=  0.00000368 RMS(Int)=  0.00133412 XScale=  0.99900030
 RedQX1 iteration     8 Try 25 RMS(Cart)=  0.00000368 RMS(Int)=  0.00133239 XScale=  0.99900033
 RedQX1 iteration     8 Try 26 RMS(Cart)=  0.00000368 RMS(Int)=  0.00133066 XScale=  0.99900036
 RedQX1 iteration     8 Try 27 RMS(Cart)=  0.00000368 RMS(Int)=  0.00132894 XScale=  0.99900040
 RedQX1 iteration     8 Try 28 RMS(Cart)=  0.00000368 RMS(Int)=  0.00132721 XScale=  0.99900043
 RedQX1 iteration     8 Try 29 RMS(Cart)=  0.00000368 RMS(Int)=  0.00132549 XScale=  0.99900047
 RedQX1 iteration     8 Try 30 RMS(Cart)=  0.00000368 RMS(Int)=  0.00132377 XScale=  0.99900050
 RedQX1 iteration     8 Try 31 RMS(Cart)=  0.00000368 RMS(Int)=  0.00132204 XScale=  0.99900054
 RedQX1 iteration     8 Try 32 RMS(Cart)=  0.00000368 RMS(Int)=  0.00132032 XScale=  0.99900058
 RedQX1 iteration     8 Try 33 RMS(Cart)=  0.00000368 RMS(Int)=  0.00131860 XScale=  0.99900063
 RedQX1 iteration     8 Try 34 RMS(Cart)=  0.00000368 RMS(Int)=  0.00131688 XScale=  0.99900067
 RedQX1 iteration     8 Try 35 RMS(Cart)=  0.00000368 RMS(Int)=  0.00131516 XScale=  0.99900072
 RedQX1 iteration     8 Try 36 RMS(Cart)=  0.00000368 RMS(Int)=  0.00131344 XScale=  0.99900076
 RedQX1 iteration     8 Try 37 RMS(Cart)=  0.00000368 RMS(Int)=  0.00131172 XScale=  0.99900081
 RedQX1 iteration     8 Try 38 RMS(Cart)=  0.00000368 RMS(Int)=  0.00131000 XScale=  0.99900086
 RedQX1 iteration     8 Try 39 RMS(Cart)=  0.00000368 RMS(Int)=  0.00130829 XScale=  0.99900091
 RedQX1 iteration     8 Try 40 RMS(Cart)=  0.00000368 RMS(Int)=  0.00130657 XScale=  0.99900097
 RedQX1 iteration     8 Try 41 RMS(Cart)=  0.00000368 RMS(Int)=  0.00130485 XScale=  0.99900102
 RedQX1 iteration     8 Try 42 RMS(Cart)=  0.00000368 RMS(Int)=  0.00130314 XScale=  0.99900108
 RedQX1 iteration     8 Try 43 RMS(Cart)=  0.00000368 RMS(Int)=  0.00130142 XScale=  0.99900114
 RedQX1 iteration     8 Try 44 RMS(Cart)=  0.00000368 RMS(Int)=  0.00129971 XScale=  0.99900120
 RedQX1 iteration     8 Try 45 RMS(Cart)=  0.00000368 RMS(Int)=  0.00129800 XScale=  0.99900126
 RedQX1 iteration     8 Try 46 RMS(Cart)=  0.00000368 RMS(Int)=  0.00129629 XScale=  0.99900132
 RedQX1 iteration     8 Try 47 RMS(Cart)=  0.00000368 RMS(Int)=  0.00129457 XScale=  0.99900139
 RedQX1 iteration     8 Try 48 RMS(Cart)=  0.00000368 RMS(Int)=  0.00129286 XScale=  0.99900145
 RedQX1 iteration     8 Try 49 RMS(Cart)=  0.00000368 RMS(Int)=  0.00129115 XScale=  0.99900152
 RedQX1 iteration     8 Try 50 RMS(Cart)=  0.00000368 RMS(Int)=  0.00128944 XScale=  0.99900159
 RedQX1 iteration     8 Try 51 RMS(Cart)=  0.00000368 RMS(Int)=  0.00128774 XScale=  0.99900166
 RedQX1 iteration     8 Try 52 RMS(Cart)=  0.00000368 RMS(Int)=  0.00128603 XScale=  0.99900173
 RedQX1 iteration     8 Try 53 RMS(Cart)=  0.00000368 RMS(Int)=  0.00128432 XScale=  0.99900181
 RedQX1 iteration     8 Try 54 RMS(Cart)=  0.00000368 RMS(Int)=  0.00128261 XScale=  0.99900188
 RedQX1 iteration     8 Try 55 RMS(Cart)=  0.00000368 RMS(Int)=  0.00128091 XScale=  0.99900196
 RedQX1 iteration     8 Try 56 RMS(Cart)=  0.00000368 RMS(Int)=  0.00127920 XScale=  0.99900204
 RedQX1 iteration     8 Try 57 RMS(Cart)=  0.00000368 RMS(Int)=  0.00127750 XScale=  0.99900212
 RedQX1 iteration     8 Try 58 RMS(Cart)=  0.00000368 RMS(Int)=  0.00127580 XScale=  0.99900221
 RedQX1 iteration     8 Try 59 RMS(Cart)=  0.00000368 RMS(Int)=  0.00127409 XScale=  0.99900229
 RedQX1 iteration     8 Try 60 RMS(Cart)=  0.00000368 RMS(Int)=  0.00127239 XScale=  0.99900238
 RedQX1 iteration     8 Try 61 RMS(Cart)=  0.00000368 RMS(Int)=  0.00127069 XScale=  0.99900247
 RedQX1 iteration     8 Try 62 RMS(Cart)=  0.00000368 RMS(Int)=  0.00126899 XScale=  0.99900256
 RedQX1 iteration     8 Try 63 RMS(Cart)=  0.00000368 RMS(Int)=  0.00126729 XScale=  0.99900265
 RedQX1 iteration     8 Try 64 RMS(Cart)=  0.00000368 RMS(Int)=  0.00126559 XScale=  0.99900274
 RedQX1 iteration     8 Try 65 RMS(Cart)=  0.00000368 RMS(Int)=  0.00126389 XScale=  0.99900284
 RedQX1 iteration     8 Try 66 RMS(Cart)=  0.00000368 RMS(Int)=  0.00126219 XScale=  0.99900294
 RedQX1 iteration     8 Try 67 RMS(Cart)=  0.00000368 RMS(Int)=  0.00126050 XScale=  0.99900303
 RedQX1 iteration     8 Try 68 RMS(Cart)=  0.00000368 RMS(Int)=  0.00125880 XScale=  0.99900314
 RedQX1 iteration     8 Try 69 RMS(Cart)=  0.00000368 RMS(Int)=  0.00125711 XScale=  0.99900324
 RedQX1 iteration     8 Try 70 RMS(Cart)=  0.00000368 RMS(Int)=  0.00125541 XScale=  0.99900334
 RedQX1 iteration     8 Try 71 RMS(Cart)=  0.00000368 RMS(Int)=  0.00125372 XScale=  0.99900345
 RedQX1 iteration     8 Try 72 RMS(Cart)=  0.00000368 RMS(Int)=  0.00125203 XScale=  0.99900356
 RedQX1 iteration     8 Try 73 RMS(Cart)=  0.00000368 RMS(Int)=  0.00125034 XScale=  0.99900367
 RedQX1 iteration     8 Try 74 RMS(Cart)=  0.00000368 RMS(Int)=  0.00124864 XScale=  0.99900378
 RedQX1 iteration     8 Try 75 RMS(Cart)=  0.00000368 RMS(Int)=  0.00124695 XScale=  0.99900389
 RedQX1 iteration     8 Try 76 RMS(Cart)=  0.00000368 RMS(Int)=  0.00124526 XScale=  0.99900401
 RedQX1 iteration     8 Try 77 RMS(Cart)=  0.00000368 RMS(Int)=  0.00124358 XScale=  0.99900412
 RedQX1 iteration     8 Try 78 RMS(Cart)=  0.00000368 RMS(Int)=  0.00124189 XScale=  0.99900424
 RedQX1 iteration     8 Try 79 RMS(Cart)=  0.00000368 RMS(Int)=  0.00124020 XScale=  0.99900436
 RedQX1 iteration     8 Try 80 RMS(Cart)=  0.00000368 RMS(Int)=  0.00123851 XScale=  0.99900449
 RedQX1 iteration     8 Try 81 RMS(Cart)=  0.00000368 RMS(Int)=  0.00123683 XScale=  0.99900461
 RedQX1 iteration     8 Try 82 RMS(Cart)=  0.00000368 RMS(Int)=  0.00123514 XScale=  0.99900474
 RedQX1 iteration     8 Try 83 RMS(Cart)=  0.00000368 RMS(Int)=  0.00123346 XScale=  0.99900487
 RedQX1 iteration     8 Try 84 RMS(Cart)=  0.00000368 RMS(Int)=  0.00123178 XScale=  0.99900500
 RedQX1 iteration     8 Try 85 RMS(Cart)=  0.00000368 RMS(Int)=  0.00123010 XScale=  0.99900513
 RedQX1 iteration     8 Try 86 RMS(Cart)=  0.00000368 RMS(Int)=  0.00122841 XScale=  0.99900526
 RedQX1 iteration     8 Try 87 RMS(Cart)=  0.00000368 RMS(Int)=  0.00122673 XScale=  0.99900540
 RedQX1 iteration     8 Try 88 RMS(Cart)=  0.00000368 RMS(Int)=  0.00122505 XScale=  0.99900554
 RedQX1 iteration     8 Try 89 RMS(Cart)=  0.00000368 RMS(Int)=  0.00122338 XScale=  0.99900568
 RedQX1 iteration     8 Try 90 RMS(Cart)=  0.00000368 RMS(Int)=  0.00122170 XScale=  0.99900582
 RedQX1 iteration     8 Try 91 RMS(Cart)=  0.00000368 RMS(Int)=  0.00122002 XScale=  0.99900596
 RedQX1 iteration     8 Try 92 RMS(Cart)=  0.00000368 RMS(Int)=  0.00121835 XScale=  0.99900611
 RedQX1 iteration     8 Try 93 RMS(Cart)=  0.00000368 RMS(Int)=  0.00121667 XScale=  0.99900625
 RedQX1 iteration     8 Try 94 RMS(Cart)=  0.00000368 RMS(Int)=  0.00121500 XScale=  0.99900640
 RedQX1 iteration     8 Try 95 RMS(Cart)=  0.00000368 RMS(Int)=  0.00121332 XScale=  0.99900656
 RedQX1 iteration     8 Try 96 RMS(Cart)=  0.00000368 RMS(Int)=  0.00121165 XScale=  0.99900671
 RedQX1 iteration     8 Try 97 RMS(Cart)=  0.00000368 RMS(Int)=  0.00120998 XScale=  0.99900686
 RedQX1 iteration     8 Try 98 RMS(Cart)=  0.00000368 RMS(Int)=  0.00120831 XScale=  0.99900702
 RedQX1 iteration     8 Try 99 RMS(Cart)=  0.00000368 RMS(Int)=  0.00120664 XScale=  0.99900718
 RedQX1 iteration     8 Try100 RMS(Cart)=  0.00000368 RMS(Int)=  0.00120497 XScale=  0.99900734
 RedQX1 iteration     8 Try101 RMS(Cart)=  0.00000368 RMS(Int)=  0.00120330 XScale=  0.99900751
 RedQX1 iteration     8 Try102 RMS(Cart)=  0.00000368 RMS(Int)=  0.00120163 XScale=  0.99900767
 RedQX1 iteration     8 Try103 RMS(Cart)=  0.00000368 RMS(Int)=  0.00119997 XScale=  0.99900784
 RedQX1 iteration     8 Try104 RMS(Cart)=  0.00000368 RMS(Int)=  0.00119830 XScale=  0.99900801
 RedQX1 iteration     8 Try105 RMS(Cart)=  0.00000368 RMS(Int)=  0.00119664 XScale=  0.99900818
 RedQX1 iteration     8 Try106 RMS(Cart)=  0.00000368 RMS(Int)=  0.00119497 XScale=  0.99900836
 RedQX1 iteration     8 Try107 RMS(Cart)=  0.00000368 RMS(Int)=  0.00119331 XScale=  0.99900853
 RedQX1 iteration     8 Try108 RMS(Cart)=  0.00000368 RMS(Int)=  0.00119165 XScale=  0.99900871
 RedQX1 iteration     8 Try109 RMS(Cart)=  0.00000368 RMS(Int)=  0.00118999 XScale=  0.99900889
 RedQX1 iteration     8 Try110 RMS(Cart)=  0.00000368 RMS(Int)=  0.00118833 XScale=  0.99900907
 RedQX1 iteration     8 Try111 RMS(Cart)=  0.00000368 RMS(Int)=  0.00118667 XScale=  0.99900926
 RedQX1 iteration     8 Try112 RMS(Cart)=  0.00000368 RMS(Int)=  0.00118501 XScale=  0.99900944
 RedQX1 iteration     8 Try113 RMS(Cart)=  0.00000368 RMS(Int)=  0.00118335 XScale=  0.99900963
 RedQX1 iteration     8 Try114 RMS(Cart)=  0.00000368 RMS(Int)=  0.00118170 XScale=  0.99900982
 RedQX1 iteration     8 Try115 RMS(Cart)=  0.00000368 RMS(Int)=  0.00118004 XScale=  0.99901001
 RedQX1 iteration     8 Try116 RMS(Cart)=  0.00000368 RMS(Int)=  0.00117839 XScale=  0.99901021
 RedQX1 iteration     8 Try117 RMS(Cart)=  0.00000368 RMS(Int)=  0.00117673 XScale=  0.99901041
 RedQX1 iteration     8 Try118 RMS(Cart)=  0.00000368 RMS(Int)=  0.00117508 XScale=  0.99901061
 RedQX1 iteration     8 Try119 RMS(Cart)=  0.00000368 RMS(Int)=  0.00117343 XScale=  0.99901081
 RedQX1 iteration     8 Try120 RMS(Cart)=  0.00000368 RMS(Int)=  0.00117178 XScale=  0.99901101
 RedQX1 iteration     8 Try121 RMS(Cart)=  0.00000368 RMS(Int)=  0.00117013 XScale=  0.99901122
 RedQX1 iteration     8 Try122 RMS(Cart)=  0.00000368 RMS(Int)=  0.00116848 XScale=  0.99901142
 RedQX1 iteration     8 Try123 RMS(Cart)=  0.00000368 RMS(Int)=  0.00116684 XScale=  0.99901163
 RedQX1 iteration     8 Try124 RMS(Cart)=  0.00000368 RMS(Int)=  0.00116519 XScale=  0.99901185
 RedQX1 iteration     8 Try125 RMS(Cart)=  0.00000368 RMS(Int)=  0.00116354 XScale=  0.99901206
 RedQX1 iteration     8 Try126 RMS(Cart)=  0.00000368 RMS(Int)=  0.00116190 XScale=  0.99901228
 RedQX1 iteration     8 Try127 RMS(Cart)=  0.00000368 RMS(Int)=  0.00116026 XScale=  0.99901250
 RedQX1 iteration     8 Try128 RMS(Cart)=  0.00000368 RMS(Int)=  0.00115861 XScale=  0.99901272
 RedQX1 iteration     8 Try129 RMS(Cart)=  0.00000368 RMS(Int)=  0.00115697 XScale=  0.99901294
 RedQX1 iteration     8 Try130 RMS(Cart)=  0.00000368 RMS(Int)=  0.00115533 XScale=  0.99901317
 RedQX1 iteration     8 Try131 RMS(Cart)=  0.00000368 RMS(Int)=  0.00115369 XScale=  0.99901340
 RedQX1 iteration     8 Try132 RMS(Cart)=  0.00000368 RMS(Int)=  0.00115205 XScale=  0.99901363
 RedQX1 iteration     8 Try133 RMS(Cart)=  0.00000368 RMS(Int)=  0.00115042 XScale=  0.99901386
 RedQX1 iteration     8 Try134 RMS(Cart)=  0.00000367 RMS(Int)=  0.00114878 XScale=  0.99901409
 RedQX1 iteration     8 Try135 RMS(Cart)=  0.00000367 RMS(Int)=  0.00114714 XScale=  0.99901433
 RedQX1 iteration     8 Try136 RMS(Cart)=  0.00000367 RMS(Int)=  0.00114551 XScale=  0.99901457
 RedQX1 iteration     8 Try137 RMS(Cart)=  0.00000367 RMS(Int)=  0.00114388 XScale=  0.99901481
 RedQX1 iteration     8 Try138 RMS(Cart)=  0.00000367 RMS(Int)=  0.00114225 XScale=  0.99901506
 RedQX1 iteration     8 Try139 RMS(Cart)=  0.00000367 RMS(Int)=  0.00114061 XScale=  0.99901530
 RedQX1 iteration     8 Try140 RMS(Cart)=  0.00000367 RMS(Int)=  0.00113898 XScale=  0.99901555
 RedQX1 iteration     8 Try141 RMS(Cart)=  0.00000367 RMS(Int)=  0.00113736 XScale=  0.99901580
 RedQX1 iteration     8 Try142 RMS(Cart)=  0.00000367 RMS(Int)=  0.00113573 XScale=  0.99901606
 RedQX1 iteration     8 Try143 RMS(Cart)=  0.00000367 RMS(Int)=  0.00113410 XScale=  0.99901631
 RedQX1 iteration     8 Try144 RMS(Cart)=  0.00000367 RMS(Int)=  0.00113247 XScale=  0.99901657
 RedQX1 iteration     8 Try145 RMS(Cart)=  0.00000367 RMS(Int)=  0.00113085 XScale=  0.99901683
 RedQX1 iteration     8 Try146 RMS(Cart)=  0.00000367 RMS(Int)=  0.00112923 XScale=  0.99901710
 RedQX1 iteration     8 Try147 RMS(Cart)=  0.00000367 RMS(Int)=  0.00112760 XScale=  0.99901736
 RedQX1 iteration     8 Try148 RMS(Cart)=  0.00000367 RMS(Int)=  0.00112598 XScale=  0.99901763
 RedQX1 iteration     8 Try149 RMS(Cart)=  0.00000367 RMS(Int)=  0.00112436 XScale=  0.99901790
 RedQX1 iteration     8 Try150 RMS(Cart)=  0.00000367 RMS(Int)=  0.00112274 XScale=  0.99901817
 RedQX1 iteration     8 Try151 RMS(Cart)=  0.00000367 RMS(Int)=  0.00112113 XScale=  0.99901845
 RedQX1 iteration     8 Try152 RMS(Cart)=  0.00000367 RMS(Int)=  0.00111951 XScale=  0.99901873
 RedQX1 iteration     8 Try153 RMS(Cart)=  0.00000367 RMS(Int)=  0.00111789 XScale=  0.99901901
 RedQX1 iteration     8 Try154 RMS(Cart)=  0.00000367 RMS(Int)=  0.00111628 XScale=  0.99901929
 RedQX1 iteration     8 Try155 RMS(Cart)=  0.00000367 RMS(Int)=  0.00111466 XScale=  0.99901958
 RedQX1 iteration     8 Try156 RMS(Cart)=  0.00000367 RMS(Int)=  0.00111305 XScale=  0.99901986
 RedQX1 iteration     8 Try157 RMS(Cart)=  0.00000367 RMS(Int)=  0.00111144 XScale=  0.99902015
 RedQX1 iteration     8 Try158 RMS(Cart)=  0.00000367 RMS(Int)=  0.00110983 XScale=  0.99902045
 RedQX1 iteration     8 Try159 RMS(Cart)=  0.00000367 RMS(Int)=  0.00110822 XScale=  0.99902074
 RedQX1 iteration     8 Try160 RMS(Cart)=  0.00000367 RMS(Int)=  0.00110661 XScale=  0.99902104
 RedQX1 iteration     8 Try161 RMS(Cart)=  0.00000367 RMS(Int)=  0.00110501 XScale=  0.99902134
 RedQX1 iteration     8 Try162 RMS(Cart)=  0.00000367 RMS(Int)=  0.00110340 XScale=  0.99902164
 RedQX1 iteration     8 Try163 RMS(Cart)=  0.00000367 RMS(Int)=  0.00110180 XScale=  0.99902195
 RedQX1 iteration     8 Try164 RMS(Cart)=  0.00000367 RMS(Int)=  0.00110019 XScale=  0.99902226
 RedQX1 iteration     8 Try165 RMS(Cart)=  0.00000367 RMS(Int)=  0.00109859 XScale=  0.99902257
 RedQX1 iteration     8 Try166 RMS(Cart)=  0.00000367 RMS(Int)=  0.00109699 XScale=  0.99902288
 RedQX1 iteration     8 Try167 RMS(Cart)=  0.00000367 RMS(Int)=  0.00109539 XScale=  0.99902320
 RedQX1 iteration     8 Try168 RMS(Cart)=  0.00000367 RMS(Int)=  0.00109379 XScale=  0.99902352
 RedQX1 iteration     8 Try169 RMS(Cart)=  0.00000367 RMS(Int)=  0.00109220 XScale=  0.99902384
 RedQX1 iteration     8 Try170 RMS(Cart)=  0.00000367 RMS(Int)=  0.00109060 XScale=  0.99902416
 RedQX1 iteration     8 Try171 RMS(Cart)=  0.00000367 RMS(Int)=  0.00108901 XScale=  0.99902449
 RedQX1 iteration     8 Try172 RMS(Cart)=  0.00000367 RMS(Int)=  0.00108741 XScale=  0.99902482
 RedQX1 iteration     8 Try173 RMS(Cart)=  0.00000367 RMS(Int)=  0.00108582 XScale=  0.99902515
 RedQX1 iteration     8 Try174 RMS(Cart)=  0.00000367 RMS(Int)=  0.00108423 XScale=  0.99902549
 RedQX1 iteration     8 Try175 RMS(Cart)=  0.00000367 RMS(Int)=  0.00108264 XScale=  0.99902582
 RedQX1 iteration     8 Try176 RMS(Cart)=  0.00000367 RMS(Int)=  0.00108105 XScale=  0.99902616
 RedQX1 iteration     8 Try177 RMS(Cart)=  0.00000367 RMS(Int)=  0.00107946 XScale=  0.99902651
 RedQX1 iteration     8 Try178 RMS(Cart)=  0.00000367 RMS(Int)=  0.00107788 XScale=  0.99902685
 RedQX1 iteration     8 Try179 RMS(Cart)=  0.00000367 RMS(Int)=  0.00107629 XScale=  0.99902720
 RedQX1 iteration     8 Try180 RMS(Cart)=  0.00000367 RMS(Int)=  0.00107471 XScale=  0.99902755
 RedQX1 iteration     8 Try181 RMS(Cart)=  0.00000367 RMS(Int)=  0.00107313 XScale=  0.99902791
 RedQX1 iteration     8 Try182 RMS(Cart)=  0.00000367 RMS(Int)=  0.00107155 XScale=  0.99902826
 RedQX1 iteration     8 Try183 RMS(Cart)=  0.00000367 RMS(Int)=  0.00106997 XScale=  0.99902862
 RedQX1 iteration     8 Try184 RMS(Cart)=  0.00000367 RMS(Int)=  0.00106839 XScale=  0.99902898
 RedQX1 iteration     8 Try185 RMS(Cart)=  0.00000367 RMS(Int)=  0.00106681 XScale=  0.99902935
 RedQX1 iteration     8 Try186 RMS(Cart)=  0.00000367 RMS(Int)=  0.00106524 XScale=  0.99902972
 RedQX1 iteration     8 Try187 RMS(Cart)=  0.00000367 RMS(Int)=  0.00106366 XScale=  0.99903009
 RedQX1 iteration     8 Try188 RMS(Cart)=  0.00000367 RMS(Int)=  0.00106209 XScale=  0.99903046
 RedQX1 iteration     8 Try189 RMS(Cart)=  0.00000367 RMS(Int)=  0.00106052 XScale=  0.99903084
 RedQX1 iteration     8 Try190 RMS(Cart)=  0.00000367 RMS(Int)=  0.00105895 XScale=  0.99903122
 RedQX1 iteration     8 Try191 RMS(Cart)=  0.00000367 RMS(Int)=  0.00105738 XScale=  0.99903160
 RedQX1 iteration     8 Try192 RMS(Cart)=  0.00000367 RMS(Int)=  0.00105581 XScale=  0.99903198
 RedQX1 iteration     8 Try193 RMS(Cart)=  0.00000367 RMS(Int)=  0.00105424 XScale=  0.99903237
 RedQX1 iteration     8 Try194 RMS(Cart)=  0.00000367 RMS(Int)=  0.00105268 XScale=  0.99903276
 RedQX1 iteration     8 Try195 RMS(Cart)=  0.00000367 RMS(Int)=  0.00105111 XScale=  0.99903316
 RedQX1 iteration     8 Try196 RMS(Cart)=  0.00000367 RMS(Int)=  0.00104955 XScale=  0.99903355
 RedQX1 iteration     8 Try197 RMS(Cart)=  0.00000367 RMS(Int)=  0.00104799 XScale=  0.99903395
 RedQX1 iteration     8 Try198 RMS(Cart)=  0.00000367 RMS(Int)=  0.00104643 XScale=  0.99903435
 RedQX1 iteration     8 Try199 RMS(Cart)=  0.00000367 RMS(Int)=  0.00104487 XScale=  0.99903476
 RedQX1 iteration     8 Try200 RMS(Cart)=  0.00000367 RMS(Int)=  0.00104332 XScale=  0.99903517
 RedQX1 iteration     8 Try201 RMS(Cart)=  0.00000367 RMS(Int)=  0.00104176 XScale=  0.99903558
 RedQX1 iteration     8 Try202 RMS(Cart)=  0.00000367 RMS(Int)=  0.00104021 XScale=  0.99903599
 RedQX1 iteration     8 Try203 RMS(Cart)=  0.00000367 RMS(Int)=  0.00103865 XScale=  0.99903641
 RedQX1 iteration     8 Try204 RMS(Cart)=  0.00000367 RMS(Int)=  0.00103710 XScale=  0.99903683
 RedQX1 iteration     8 Try205 RMS(Cart)=  0.00000367 RMS(Int)=  0.00103555 XScale=  0.99903726
 RedQX1 iteration     8 Try206 RMS(Cart)=  0.00000367 RMS(Int)=  0.00103400 XScale=  0.99903768
 RedQX1 iteration     8 Try207 RMS(Cart)=  0.00000367 RMS(Int)=  0.00103246 XScale=  0.99903811
 RedQX1 iteration     8 Try208 RMS(Cart)=  0.00000367 RMS(Int)=  0.00103091 XScale=  0.99903855
 RedQX1 iteration     8 Try209 RMS(Cart)=  0.00000367 RMS(Int)=  0.00102937 XScale=  0.99903898
 RedQX1 iteration     8 Try210 RMS(Cart)=  0.00000367 RMS(Int)=  0.00102782 XScale=  0.99903942
 RedQX1 iteration     8 Try211 RMS(Cart)=  0.00000367 RMS(Int)=  0.00102628 XScale=  0.99903986
 RedQX1 iteration     8 Try212 RMS(Cart)=  0.00000367 RMS(Int)=  0.00102474 XScale=  0.99904031
 RedQX1 iteration     8 Try213 RMS(Cart)=  0.00000367 RMS(Int)=  0.00102321 XScale=  0.99904076
 RedQX1 iteration     8 Try214 RMS(Cart)=  0.00000367 RMS(Int)=  0.00102167 XScale=  0.99904121
 RedQX1 iteration     8 Try215 RMS(Cart)=  0.00000367 RMS(Int)=  0.00102013 XScale=  0.99904166
 RedQX1 iteration     8 Try216 RMS(Cart)=  0.00000367 RMS(Int)=  0.00101860 XScale=  0.99904212
 RedQX1 iteration     8 Try217 RMS(Cart)=  0.00000367 RMS(Int)=  0.00101707 XScale=  0.99904258
 RedQX1 iteration     8 Try218 RMS(Cart)=  0.00000367 RMS(Int)=  0.00101554 XScale=  0.99904304
 RedQX1 iteration     8 Try219 RMS(Cart)=  0.00000367 RMS(Int)=  0.00101401 XScale=  0.99904351
 RedQX1 iteration     8 Try220 RMS(Cart)=  0.00000367 RMS(Int)=  0.00101248 XScale=  0.99904398
 RedQX1 iteration     8 Try221 RMS(Cart)=  0.00000367 RMS(Int)=  0.00101095 XScale=  0.99904446
 RedQX1 iteration     8 Try222 RMS(Cart)=  0.00000367 RMS(Int)=  0.00100943 XScale=  0.99904493
 RedQX1 iteration     8 Try223 RMS(Cart)=  0.00000367 RMS(Int)=  0.00100790 XScale=  0.99904541
 RedQX1 iteration     8 Try224 RMS(Cart)=  0.00000367 RMS(Int)=  0.00100638 XScale=  0.99904590
 RedQX1 iteration     8 Try225 RMS(Cart)=  0.00000367 RMS(Int)=  0.00100486 XScale=  0.99904639
 RedQX1 iteration     8 Try226 RMS(Cart)=  0.00000367 RMS(Int)=  0.00100334 XScale=  0.99904688
 RedQX1 iteration     8 Try227 RMS(Cart)=  0.00000367 RMS(Int)=  0.00100183 XScale=  0.99904737
 RedQX1 iteration     8 Try228 RMS(Cart)=  0.00000367 RMS(Int)=  0.00100031 XScale=  0.99904787
 RedQX1 iteration     8 Try229 RMS(Cart)=  0.00000367 RMS(Int)=  0.00099880 XScale=  0.99904837
 RedQX1 iteration     8 Try230 RMS(Cart)=  0.00000367 RMS(Int)=  0.00099729 XScale=  0.99904887
 RedQX1 iteration     8 Try231 RMS(Cart)=  0.00000367 RMS(Int)=  0.00099578 XScale=  0.99904938
 RedQX1 iteration     8 Try232 RMS(Cart)=  0.00000367 RMS(Int)=  0.00099427 XScale=  0.99904989
 RedQX1 iteration     8 Try233 RMS(Cart)=  0.00000367 RMS(Int)=  0.00099276 XScale=  0.99905040
 RedQX1 iteration     8 Try234 RMS(Cart)=  0.00000367 RMS(Int)=  0.00099125 XScale=  0.99905092
 RedQX1 iteration     8 Try235 RMS(Cart)=  0.00000367 RMS(Int)=  0.00098975 XScale=  0.99905144
 RedQX1 iteration     8 Try236 RMS(Cart)=  0.00000367 RMS(Int)=  0.00098825 XScale=  0.99905196
 RedQX1 iteration     8 Try237 RMS(Cart)=  0.00000367 RMS(Int)=  0.00098675 XScale=  0.99905249
 RedQX1 iteration     8 Try238 RMS(Cart)=  0.00000367 RMS(Int)=  0.00098525 XScale=  0.99905302
 RedQX1 iteration     8 Try239 RMS(Cart)=  0.00000367 RMS(Int)=  0.00098375 XScale=  0.99905356
 RedQX1 iteration     8 Try240 RMS(Cart)=  0.00000367 RMS(Int)=  0.00098225 XScale=  0.99905410
 RedQX1 iteration     8 Try241 RMS(Cart)=  0.00000367 RMS(Int)=  0.00098076 XScale=  0.99905464
 RedQX1 iteration     8 Try242 RMS(Cart)=  0.00000367 RMS(Int)=  0.00097927 XScale=  0.99905518
 RedQX1 iteration     8 Try243 RMS(Cart)=  0.00000367 RMS(Int)=  0.00097777 XScale=  0.99905573
 RedQX1 iteration     8 Try244 RMS(Cart)=  0.00000367 RMS(Int)=  0.00097629 XScale=  0.99905628
 RedQX1 iteration     8 Try245 RMS(Cart)=  0.00000367 RMS(Int)=  0.00097480 XScale=  0.99905684
 RedQX1 iteration     8 Try246 RMS(Cart)=  0.00000367 RMS(Int)=  0.00097331 XScale=  0.99905740
 RedQX1 iteration     8 Try247 RMS(Cart)=  0.00000367 RMS(Int)=  0.00097183 XScale=  0.99905796
 RedQX1 iteration     8 Try248 RMS(Cart)=  0.00000367 RMS(Int)=  0.00097035 XScale=  0.99905853
 RedQX1 iteration     8 Try249 RMS(Cart)=  0.00000367 RMS(Int)=  0.00096887 XScale=  0.99905910
 RedQX1 iteration     8 Try250 RMS(Cart)=  0.00000367 RMS(Int)=  0.00096739 XScale=  0.99905967
 RedQX1 iteration     8 Try251 RMS(Cart)=  0.00000367 RMS(Int)=  0.00096591 XScale=  0.99906025
 RedQX1 iteration     8 Try252 RMS(Cart)=  0.00000367 RMS(Int)=  0.00096443 XScale=  0.99906083
 RedQX1 iteration     8 Try253 RMS(Cart)=  0.00000367 RMS(Int)=  0.00096296 XScale=  0.99906142
 RedQX1 iteration     8 Try254 RMS(Cart)=  0.00000367 RMS(Int)=  0.00096149 XScale=  0.99906201
 RedQX1 iteration     8 Try255 RMS(Cart)=  0.00000367 RMS(Int)=  0.00096002 XScale=  0.99906260
 RedQX1 iteration     8 Try256 RMS(Cart)=  0.00000367 RMS(Int)=  0.00095855 XScale=  0.99906320
 RedQX1 iteration     8 Try257 RMS(Cart)=  0.00000367 RMS(Int)=  0.00095708 XScale=  0.99906380
 RedQX1 iteration     8 Try258 RMS(Cart)=  0.00000367 RMS(Int)=  0.00095562 XScale=  0.99906440
 RedQX1 iteration     8 Try259 RMS(Cart)=  0.00000367 RMS(Int)=  0.00095416 XScale=  0.99906501
 RedQX1 iteration     8 Try260 RMS(Cart)=  0.00000367 RMS(Int)=  0.00095270 XScale=  0.99906562
 RedQX1 iteration     8 Try261 RMS(Cart)=  0.00000367 RMS(Int)=  0.00095124 XScale=  0.99906624
 RedQX1 iteration     8 Try262 RMS(Cart)=  0.00000367 RMS(Int)=  0.00094978 XScale=  0.99906685
 RedQX1 iteration     8 Try263 RMS(Cart)=  0.00000367 RMS(Int)=  0.00094832 XScale=  0.99906748
 RedQX1 iteration     8 Try264 RMS(Cart)=  0.00000367 RMS(Int)=  0.00094687 XScale=  0.99906810
 RedQX1 iteration     8 Try265 RMS(Cart)=  0.00000367 RMS(Int)=  0.00094542 XScale=  0.99906874
 RedQX1 iteration     8 Try266 RMS(Cart)=  0.00000367 RMS(Int)=  0.00094397 XScale=  0.99906937
 RedQX1 iteration     8 Try267 RMS(Cart)=  0.00000367 RMS(Int)=  0.00094252 XScale=  0.99907001
 RedQX1 iteration     8 Try268 RMS(Cart)=  0.00000367 RMS(Int)=  0.00094107 XScale=  0.99907065
 RedQX1 iteration     8 Try269 RMS(Cart)=  0.00000367 RMS(Int)=  0.00093963 XScale=  0.99907130
 RedQX1 iteration     8 Try270 RMS(Cart)=  0.00000367 RMS(Int)=  0.00093819 XScale=  0.99907195
 RedQX1 iteration     8 Try271 RMS(Cart)=  0.00000367 RMS(Int)=  0.00093675 XScale=  0.99907260
 RedQX1 iteration     8 Try272 RMS(Cart)=  0.00000367 RMS(Int)=  0.00093531 XScale=  0.99907326
 RedQX1 iteration     8 Try273 RMS(Cart)=  0.00000367 RMS(Int)=  0.00093387 XScale=  0.99907392
 RedQX1 iteration     8 Try274 RMS(Cart)=  0.00000367 RMS(Int)=  0.00093244 XScale=  0.99907459
 RedQX1 iteration     8 Try275 RMS(Cart)=  0.00000367 RMS(Int)=  0.00093101 XScale=  0.99907526
 RedQX1 iteration     8 Try276 RMS(Cart)=  0.00000367 RMS(Int)=  0.00092958 XScale=  0.99907594
 RedQX1 iteration     8 Try277 RMS(Cart)=  0.00000367 RMS(Int)=  0.00092815 XScale=  0.99907662
 RedQX1 iteration     8 Try278 RMS(Cart)=  0.00000367 RMS(Int)=  0.00092672 XScale=  0.99907730
 RedQX1 iteration     8 Try279 RMS(Cart)=  0.00000367 RMS(Int)=  0.00092530 XScale=  0.99907799
 RedQX1 iteration     8 Try280 RMS(Cart)=  0.00000367 RMS(Int)=  0.00092387 XScale=  0.99907868
 RedQX1 iteration     8 Try281 RMS(Cart)=  0.00000367 RMS(Int)=  0.00092245 XScale=  0.99907937
 RedQX1 iteration     8 Try282 RMS(Cart)=  0.00000367 RMS(Int)=  0.00092103 XScale=  0.99908007
 RedQX1 iteration     8 Try283 RMS(Cart)=  0.00000367 RMS(Int)=  0.00091962 XScale=  0.99908078
 RedQX1 iteration     8 Try284 RMS(Cart)=  0.00000367 RMS(Int)=  0.00091820 XScale=  0.99908148
 RedQX1 iteration     8 Try285 RMS(Cart)=  0.00000367 RMS(Int)=  0.00091679 XScale=  0.99908220
 RedQX1 iteration     8 Try286 RMS(Cart)=  0.00000367 RMS(Int)=  0.00091538 XScale=  0.99908291
 RedQX1 iteration     8 Try287 RMS(Cart)=  0.00000367 RMS(Int)=  0.00091397 XScale=  0.99908363
 RedQX1 iteration     8 Try288 RMS(Cart)=  0.00000367 RMS(Int)=  0.00091257 XScale=  0.99908436
 RedQX1 iteration     8 Try289 RMS(Cart)=  0.00000367 RMS(Int)=  0.00091116 XScale=  0.99908509
 RedQX1 iteration     8 Try290 RMS(Cart)=  0.00000367 RMS(Int)=  0.00090976 XScale=  0.99908582
 RedQX1 iteration     8 Try291 RMS(Cart)=  0.00000367 RMS(Int)=  0.00090836 XScale=  0.99908656
 RedQX1 iteration     8 Try292 RMS(Cart)=  0.00000367 RMS(Int)=  0.00090696 XScale=  0.99908730
 RedQX1 iteration     8 Try293 RMS(Cart)=  0.00000367 RMS(Int)=  0.00090557 XScale=  0.99908805
 RedQX1 iteration     8 Try294 RMS(Cart)=  0.00000367 RMS(Int)=  0.00090417 XScale=  0.99908880
 RedQX1 iteration     8 Try295 RMS(Cart)=  0.00000367 RMS(Int)=  0.00090278 XScale=  0.99908956
 RedQX1 iteration     8 Try296 RMS(Cart)=  0.00000367 RMS(Int)=  0.00090139 XScale=  0.99909032
 RedQX1 iteration     8 Try297 RMS(Cart)=  0.00000367 RMS(Int)=  0.00090000 XScale=  0.99909108
 RedQX1 iteration     8 Try298 RMS(Cart)=  0.00000367 RMS(Int)=  0.00089862 XScale=  0.99909185
 RedQX1 iteration     8 Try299 RMS(Cart)=  0.00000367 RMS(Int)=  0.00089724 XScale=  0.99909263
 RedQX1 iteration     8 Try300 RMS(Cart)=  0.00000367 RMS(Int)=  0.00089586 XScale=  0.99909341
 RedQX1 iteration     8 Try301 RMS(Cart)=  0.00000367 RMS(Int)=  0.00089448 XScale=  0.99909419
 RedQX1 iteration     8 Try302 RMS(Cart)=  0.00000367 RMS(Int)=  0.00089310 XScale=  0.99909498
 RedQX1 iteration     8 Try303 RMS(Cart)=  0.00000367 RMS(Int)=  0.00089173 XScale=  0.99909577
 RedQX1 iteration     8 Try304 RMS(Cart)=  0.00000367 RMS(Int)=  0.00089036 XScale=  0.99909657
 RedQX1 iteration     8 Try305 RMS(Cart)=  0.00000367 RMS(Int)=  0.00088899 XScale=  0.99909737
 RedQX1 iteration     8 Try306 RMS(Cart)=  0.00000367 RMS(Int)=  0.00088762 XScale=  0.99909817
 RedQX1 iteration     8 Try307 RMS(Cart)=  0.00000367 RMS(Int)=  0.00088626 XScale=  0.99909898
 RedQX1 iteration     8 Try308 RMS(Cart)=  0.00000367 RMS(Int)=  0.00088489 XScale=  0.99909980
 RedQX1 iteration     8 Try309 RMS(Cart)=  0.00000367 RMS(Int)=  0.00088353 XScale=  0.99910062
 RedQX1 iteration     8 Try310 RMS(Cart)=  0.00000367 RMS(Int)=  0.00088217 XScale=  0.99910145
 RedQX1 iteration     8 Try311 RMS(Cart)=  0.00000367 RMS(Int)=  0.00088082 XScale=  0.99910228
 RedQX1 iteration     8 Try312 RMS(Cart)=  0.00000367 RMS(Int)=  0.00087947 XScale=  0.99910311
 RedQX1 iteration     8 Try313 RMS(Cart)=  0.00000367 RMS(Int)=  0.00087811 XScale=  0.99910395
 RedQX1 iteration     8 Try314 RMS(Cart)=  0.00000367 RMS(Int)=  0.00087677 XScale=  0.99910479
 RedQX1 iteration     8 Try315 RMS(Cart)=  0.00000367 RMS(Int)=  0.00087542 XScale=  0.99910564
 RedQX1 iteration     8 Try316 RMS(Cart)=  0.00000367 RMS(Int)=  0.00087408 XScale=  0.99910650
 RedQX1 iteration     8 Try317 RMS(Cart)=  0.00000367 RMS(Int)=  0.00087273 XScale=  0.99910736
 RedQX1 iteration     8 Try318 RMS(Cart)=  0.00000367 RMS(Int)=  0.00087139 XScale=  0.99910822
 RedQX1 iteration     8 Try319 RMS(Cart)=  0.00000367 RMS(Int)=  0.00087006 XScale=  0.99910909
 RedQX1 iteration     8 Try320 RMS(Cart)=  0.00000367 RMS(Int)=  0.00086872 XScale=  0.99910996
 RedQX1 iteration     8 Try321 RMS(Cart)=  0.00000367 RMS(Int)=  0.00086739 XScale=  0.99911084
 RedQX1 iteration     8 Try322 RMS(Cart)=  0.00000367 RMS(Int)=  0.00086606 XScale=  0.99911172
 RedQX1 iteration     8 Try323 RMS(Cart)=  0.00000367 RMS(Int)=  0.00086474 XScale=  0.99911261
 RedQX1 iteration     8 Try324 RMS(Cart)=  0.00000367 RMS(Int)=  0.00086341 XScale=  0.99911351
 RedQX1 iteration     8 Try325 RMS(Cart)=  0.00000367 RMS(Int)=  0.00086209 XScale=  0.99911441
 RedQX1 iteration     8 Try326 RMS(Cart)=  0.00000367 RMS(Int)=  0.00086077 XScale=  0.99911531
 RedQX1 iteration     8 Try327 RMS(Cart)=  0.00000367 RMS(Int)=  0.00085945 XScale=  0.99911622
 RedQX1 iteration     8 Try328 RMS(Cart)=  0.00000367 RMS(Int)=  0.00085814 XScale=  0.99911713
 RedQX1 iteration     8 Try329 RMS(Cart)=  0.00000367 RMS(Int)=  0.00085682 XScale=  0.99911805
 RedQX1 iteration     8 Try330 RMS(Cart)=  0.00000367 RMS(Int)=  0.00085551 XScale=  0.99911898
 RedQX1 iteration     8 Try331 RMS(Cart)=  0.00000367 RMS(Int)=  0.00085421 XScale=  0.99911991
 RedQX1 iteration     8 Try332 RMS(Cart)=  0.00000367 RMS(Int)=  0.00085290 XScale=  0.99912085
 RedQX1 iteration     8 Try333 RMS(Cart)=  0.00000367 RMS(Int)=  0.00085160 XScale=  0.99912179
 RedQX1 iteration     8 Try334 RMS(Cart)=  0.00000367 RMS(Int)=  0.00085030 XScale=  0.99912273
 RedQX1 iteration     8 Try335 RMS(Cart)=  0.00000367 RMS(Int)=  0.00084901 XScale=  0.99912368
 RedQX1 iteration     8 Try336 RMS(Cart)=  0.00000367 RMS(Int)=  0.00084771 XScale=  0.99912464
 RedQX1 iteration     8 Try337 RMS(Cart)=  0.00000367 RMS(Int)=  0.00084642 XScale=  0.99912560
 RedQX1 iteration     8 Try338 RMS(Cart)=  0.00000367 RMS(Int)=  0.00084513 XScale=  0.99912657
 RedQX1 iteration     8 Try339 RMS(Cart)=  0.00000367 RMS(Int)=  0.00084384 XScale=  0.99912754
 RedQX1 iteration     8 Try340 RMS(Cart)=  0.00000367 RMS(Int)=  0.00084256 XScale=  0.99912852
 RedQX1 iteration     8 Try341 RMS(Cart)=  0.00000367 RMS(Int)=  0.00084128 XScale=  0.99912951
 RedQX1 iteration     8 Try342 RMS(Cart)=  0.00000367 RMS(Int)=  0.00084000 XScale=  0.99913050
 RedQX1 iteration     8 Try343 RMS(Cart)=  0.00000367 RMS(Int)=  0.00083872 XScale=  0.99913149
 RedQX1 iteration     8 Try344 RMS(Cart)=  0.00000367 RMS(Int)=  0.00083745 XScale=  0.99913249
 RedQX1 iteration     8 Try345 RMS(Cart)=  0.00000367 RMS(Int)=  0.00083618 XScale=  0.99913350
 RedQX1 iteration     8 Try346 RMS(Cart)=  0.00000367 RMS(Int)=  0.00083491 XScale=  0.99913451
 RedQX1 iteration     8 Try347 RMS(Cart)=  0.00000367 RMS(Int)=  0.00083365 XScale=  0.99913553
 RedQX1 iteration     8 Try348 RMS(Cart)=  0.00000367 RMS(Int)=  0.00083239 XScale=  0.99913655
 RedQX1 iteration     8 Try349 RMS(Cart)=  0.00000367 RMS(Int)=  0.00083113 XScale=  0.99913758
 RedQX1 iteration     8 Try350 RMS(Cart)=  0.00000366 RMS(Int)=  0.00082987 XScale=  0.99913861
 RedQX1 iteration     8 Try351 RMS(Cart)=  0.00000366 RMS(Int)=  0.00082862 XScale=  0.99913965
 RedQX1 iteration     8 Try352 RMS(Cart)=  0.00000366 RMS(Int)=  0.00082737 XScale=  0.99914070
 RedQX1 iteration     8 Try353 RMS(Cart)=  0.00000366 RMS(Int)=  0.00082612 XScale=  0.99914175
 RedQX1 iteration     8 Try354 RMS(Cart)=  0.00000366 RMS(Int)=  0.00082487 XScale=  0.99914281
 RedQX1 iteration     8 Try355 RMS(Cart)=  0.00000366 RMS(Int)=  0.00082363 XScale=  0.99914388
 RedQX1 iteration     8 Try356 RMS(Cart)=  0.00000366 RMS(Int)=  0.00082239 XScale=  0.99914494
 RedQX1 iteration     8 Try357 RMS(Cart)=  0.00000366 RMS(Int)=  0.00082115 XScale=  0.99914602
 RedQX1 iteration     8 Try358 RMS(Cart)=  0.00000366 RMS(Int)=  0.00081992 XScale=  0.99914710
 RedQX1 iteration     8 Try359 RMS(Cart)=  0.00000366 RMS(Int)=  0.00081869 XScale=  0.99914819
 RedQX1 iteration     8 Try360 RMS(Cart)=  0.00000366 RMS(Int)=  0.00081746 XScale=  0.99914928
 RedQX1 iteration     8 Try361 RMS(Cart)=  0.00000366 RMS(Int)=  0.00081623 XScale=  0.99915038
 RedQX1 iteration     8 Try362 RMS(Cart)=  0.00000366 RMS(Int)=  0.00081501 XScale=  0.99915149
 RedQX1 iteration     8 Try363 RMS(Cart)=  0.00000366 RMS(Int)=  0.00081379 XScale=  0.99915260
 RedQX1 iteration     8 Try364 RMS(Cart)=  0.00000366 RMS(Int)=  0.00081257 XScale=  0.99915372
 RedQX1 iteration     8 Try365 RMS(Cart)=  0.00000366 RMS(Int)=  0.00081136 XScale=  0.99915485
 RedQX1 iteration     8 Try366 RMS(Cart)=  0.00000366 RMS(Int)=  0.00081015 XScale=  0.99915598
 RedQX1 iteration     8 Try367 RMS(Cart)=  0.00000366 RMS(Int)=  0.00080894 XScale=  0.99915711
 RedQX1 iteration     8 Try368 RMS(Cart)=  0.00000366 RMS(Int)=  0.00080774 XScale=  0.99915826
 RedQX1 iteration     8 Try369 RMS(Cart)=  0.00000366 RMS(Int)=  0.00080654 XScale=  0.99915941
 RedQX1 iteration     8 Try370 RMS(Cart)=  0.00000366 RMS(Int)=  0.00080534 XScale=  0.99916056
 RedQX1 iteration     8 Try371 RMS(Cart)=  0.00000366 RMS(Int)=  0.00080414 XScale=  0.99916173
 RedQX1 iteration     8 Try372 RMS(Cart)=  0.00000366 RMS(Int)=  0.00080295 XScale=  0.99916289
 RedQX1 iteration     8 Try373 RMS(Cart)=  0.00000366 RMS(Int)=  0.00080176 XScale=  0.99916407
 RedQX1 iteration     8 Try374 RMS(Cart)=  0.00000366 RMS(Int)=  0.00080057 XScale=  0.99916525
 RedQX1 iteration     8 Try375 RMS(Cart)=  0.00000366 RMS(Int)=  0.00079939 XScale=  0.99916644
 RedQX1 iteration     8 Try376 RMS(Cart)=  0.00000366 RMS(Int)=  0.00079821 XScale=  0.99916764
 RedQX1 iteration     8 Try377 RMS(Cart)=  0.00000366 RMS(Int)=  0.00079703 XScale=  0.99916884
 RedQX1 iteration     8 Try378 RMS(Cart)=  0.00000366 RMS(Int)=  0.00079586 XScale=  0.99917005
 RedQX1 iteration     8 Try379 RMS(Cart)=  0.00000366 RMS(Int)=  0.00079469 XScale=  0.99917126
 RedQX1 iteration     8 Try380 RMS(Cart)=  0.00000366 RMS(Int)=  0.00079352 XScale=  0.99917248
 RedQX1 iteration     8 Try381 RMS(Cart)=  0.00000366 RMS(Int)=  0.00079235 XScale=  0.99917371
 RedQX1 iteration     8 Try382 RMS(Cart)=  0.00000366 RMS(Int)=  0.00079119 XScale=  0.99917495
 RedQX1 iteration     8 Try383 RMS(Cart)=  0.00000366 RMS(Int)=  0.00079004 XScale=  0.99917619
 RedQX1 iteration     8 Try384 RMS(Cart)=  0.00000366 RMS(Int)=  0.00078888 XScale=  0.99917744
 RedQX1 iteration     8 Try385 RMS(Cart)=  0.00000366 RMS(Int)=  0.00078773 XScale=  0.99917869
 RedQX1 iteration     8 Try386 RMS(Cart)=  0.00000366 RMS(Int)=  0.00078658 XScale=  0.99917995
 RedQX1 iteration     8 Try387 RMS(Cart)=  0.00000366 RMS(Int)=  0.00078543 XScale=  0.99918122
 RedQX1 iteration     8 Try388 RMS(Cart)=  0.00000366 RMS(Int)=  0.00078429 XScale=  0.99918250
 RedQX1 iteration     8 Try389 RMS(Cart)=  0.00000366 RMS(Int)=  0.00078315 XScale=  0.99918378
 RedQX1 iteration     8 Try390 RMS(Cart)=  0.00000366 RMS(Int)=  0.00078202 XScale=  0.99918508
 RedQX1 iteration     8 Try391 RMS(Cart)=  0.00000366 RMS(Int)=  0.00078089 XScale=  0.99918637
 RedQX1 iteration     8 Try392 RMS(Cart)=  0.00000366 RMS(Int)=  0.00077976 XScale=  0.99918768
 RedQX1 iteration     8 Try393 RMS(Cart)=  0.00000366 RMS(Int)=  0.00077863 XScale=  0.99918899
 RedQX1 iteration     8 Try394 RMS(Cart)=  0.00000366 RMS(Int)=  0.00077751 XScale=  0.99919031
 RedQX1 iteration     8 Try395 RMS(Cart)=  0.00000366 RMS(Int)=  0.00077639 XScale=  0.99919164
 RedQX1 iteration     8 Try396 RMS(Cart)=  0.00000366 RMS(Int)=  0.00077528 XScale=  0.99919297
 RedQX1 iteration     8 Try397 RMS(Cart)=  0.00000366 RMS(Int)=  0.00077417 XScale=  0.99919431
 RedQX1 iteration     8 Try398 RMS(Cart)=  0.00000366 RMS(Int)=  0.00077306 XScale=  0.99919566
 RedQX1 iteration     8 Try399 RMS(Cart)=  0.00000366 RMS(Int)=  0.00077195 XScale=  0.99919702
 RedQX1 iteration     8 Try400 RMS(Cart)=  0.00000366 RMS(Int)=  0.00077085 XScale=  0.99919838
 RedQX1 iteration     8 Try401 RMS(Cart)=  0.00000366 RMS(Int)=  0.00076975 XScale=  0.99919975
 RedQX1 iteration     8 Try402 RMS(Cart)=  0.00000366 RMS(Int)=  0.00076866 XScale=  0.99920113
 RedQX1 iteration     8 Try403 RMS(Cart)=  0.00000366 RMS(Int)=  0.00076757 XScale=  0.99920252
 RedQX1 iteration     8 Try404 RMS(Cart)=  0.00000366 RMS(Int)=  0.00076648 XScale=  0.99920391
 RedQX1 iteration     8 Try405 RMS(Cart)=  0.00000366 RMS(Int)=  0.00076539 XScale=  0.99920532
 RedQX1 iteration     8 Try406 RMS(Cart)=  0.00000366 RMS(Int)=  0.00076431 XScale=  0.99920672
 RedQX1 iteration     8 Try407 RMS(Cart)=  0.00000366 RMS(Int)=  0.00076324 XScale=  0.99920814
 RedQX1 iteration     8 Try408 RMS(Cart)=  0.00000366 RMS(Int)=  0.00076216 XScale=  0.99920957
 RedQX1 iteration     8 Try409 RMS(Cart)=  0.00000366 RMS(Int)=  0.00076109 XScale=  0.99921100
 RedQX1 iteration     8 Try410 RMS(Cart)=  0.00000366 RMS(Int)=  0.00076003 XScale=  0.99921244
 RedQX1 iteration     8 Try411 RMS(Cart)=  0.00000366 RMS(Int)=  0.00075896 XScale=  0.99921389
 RedQX1 iteration     8 Try412 RMS(Cart)=  0.00000366 RMS(Int)=  0.00075791 XScale=  0.99921535
 RedQX1 iteration     8 Try413 RMS(Cart)=  0.00000366 RMS(Int)=  0.00075685 XScale=  0.99921681
 RedQX1 iteration     8 Try414 RMS(Cart)=  0.00000366 RMS(Int)=  0.00075580 XScale=  0.99921829
 RedQX1 iteration     8 Try415 RMS(Cart)=  0.00000366 RMS(Int)=  0.00075475 XScale=  0.99921977
 RedQX1 iteration     8 Try416 RMS(Cart)=  0.00000366 RMS(Int)=  0.00075371 XScale=  0.99922126
 RedQX1 iteration     8 Try417 RMS(Cart)=  0.00000366 RMS(Int)=  0.00075266 XScale=  0.99922276
 RedQX1 iteration     8 Try418 RMS(Cart)=  0.00000366 RMS(Int)=  0.00075163 XScale=  0.99922426
 RedQX1 iteration     8 Try419 RMS(Cart)=  0.00000366 RMS(Int)=  0.00075059 XScale=  0.99922578
 RedQX1 iteration     8 Try420 RMS(Cart)=  0.00000366 RMS(Int)=  0.00074956 XScale=  0.99922730
 RedQX1 iteration     8 Try421 RMS(Cart)=  0.00000366 RMS(Int)=  0.00074854 XScale=  0.99922883
 RedQX1 iteration     8 Try422 RMS(Cart)=  0.00000366 RMS(Int)=  0.00074752 XScale=  0.99923037
 RedQX1 iteration     8 Try423 RMS(Cart)=  0.00000366 RMS(Int)=  0.00074650 XScale=  0.99923192
 RedQX1 iteration     8 Try424 RMS(Cart)=  0.00000366 RMS(Int)=  0.00074548 XScale=  0.99923348
 RedQX1 iteration     8 Try425 RMS(Cart)=  0.00000366 RMS(Int)=  0.00074447 XScale=  0.99923505
 RedQX1 iteration     8 Try426 RMS(Cart)=  0.00000366 RMS(Int)=  0.00074347 XScale=  0.99923662
 RedQX1 iteration     8 Try427 RMS(Cart)=  0.00000366 RMS(Int)=  0.00074246 XScale=  0.99923820
 RedQX1 iteration     8 Try428 RMS(Cart)=  0.00000366 RMS(Int)=  0.00074146 XScale=  0.99923980
 RedQX1 iteration     8 Try429 RMS(Cart)=  0.00000366 RMS(Int)=  0.00074047 XScale=  0.99924140
 RedQX1 iteration     8 Try430 RMS(Cart)=  0.00000366 RMS(Int)=  0.00073948 XScale=  0.99924301
 RedQX1 iteration     8 Try431 RMS(Cart)=  0.00000366 RMS(Int)=  0.00073849 XScale=  0.99924463
 RedQX1 iteration     8 Try432 RMS(Cart)=  0.00000366 RMS(Int)=  0.00073751 XScale=  0.99924626
 RedQX1 iteration     8 Try433 RMS(Cart)=  0.00000366 RMS(Int)=  0.00073653 XScale=  0.99924789
 RedQX1 iteration     8 Try434 RMS(Cart)=  0.00000366 RMS(Int)=  0.00073555 XScale=  0.99924954
 RedQX1 iteration     8 Try435 RMS(Cart)=  0.00000366 RMS(Int)=  0.00073458 XScale=  0.99925120
 RedQX1 iteration     8 Try436 RMS(Cart)=  0.00000366 RMS(Int)=  0.00073361 XScale=  0.99925286
 RedQX1 iteration     8 Try437 RMS(Cart)=  0.00000366 RMS(Int)=  0.00073265 XScale=  0.99925454
 RedQX1 iteration     8 Try438 RMS(Cart)=  0.00000366 RMS(Int)=  0.00073169 XScale=  0.99925622
 RedQX1 iteration     8 Try439 RMS(Cart)=  0.00000366 RMS(Int)=  0.00073073 XScale=  0.99925792
 RedQX1 iteration     8 Try440 RMS(Cart)=  0.00000366 RMS(Int)=  0.00072978 XScale=  0.99925962
 RedQX1 iteration     8 Try441 RMS(Cart)=  0.00000366 RMS(Int)=  0.00072883 XScale=  0.99926133
 RedQX1 iteration     8 Try442 RMS(Cart)=  0.00000366 RMS(Int)=  0.00072789 XScale=  0.99926305
 RedQX1 iteration     8 Try443 RMS(Cart)=  0.00000366 RMS(Int)=  0.00072695 XScale=  0.99926479
 RedQX1 iteration     8 Try444 RMS(Cart)=  0.00000366 RMS(Int)=  0.00072602 XScale=  0.99926653
 RedQX1 iteration     8 Try445 RMS(Cart)=  0.00000366 RMS(Int)=  0.00072508 XScale=  0.99926828
 RedQX1 iteration     8 Try446 RMS(Cart)=  0.00000366 RMS(Int)=  0.00072416 XScale=  0.99927004
 RedQX1 iteration     8 Try447 RMS(Cart)=  0.00000366 RMS(Int)=  0.00072323 XScale=  0.99927181
 RedQX1 iteration     8 Try448 RMS(Cart)=  0.00000366 RMS(Int)=  0.00072232 XScale=  0.99927360
 RedQX1 iteration     8 Try449 RMS(Cart)=  0.00000366 RMS(Int)=  0.00072140 XScale=  0.99927539
 RedQX1 iteration     8 Try450 RMS(Cart)=  0.00000366 RMS(Int)=  0.00072049 XScale=  0.99927719
 RedQX1 iteration     8 Try451 RMS(Cart)=  0.00000366 RMS(Int)=  0.00071959 XScale=  0.99927900
 RedQX1 iteration     8 Try452 RMS(Cart)=  0.00000366 RMS(Int)=  0.00071868 XScale=  0.99928083
 RedQX1 iteration     8 Try453 RMS(Cart)=  0.00000366 RMS(Int)=  0.00071779 XScale=  0.99928266
 RedQX1 iteration     8 Try454 RMS(Cart)=  0.00000366 RMS(Int)=  0.00071689 XScale=  0.99928450
 RedQX1 iteration     8 Try455 RMS(Cart)=  0.00000366 RMS(Int)=  0.00071600 XScale=  0.99928636
 RedQX1 iteration     8 Try456 RMS(Cart)=  0.00000366 RMS(Int)=  0.00071512 XScale=  0.99928822
 RedQX1 iteration     8 Try457 RMS(Cart)=  0.00000366 RMS(Int)=  0.00071424 XScale=  0.99929010
 RedQX1 iteration     8 Try458 RMS(Cart)=  0.00000365 RMS(Int)=  0.00071336 XScale=  0.99929199
 RedQX1 iteration     8 Try459 RMS(Cart)=  0.00000365 RMS(Int)=  0.00071249 XScale=  0.99929388
 RedQX1 iteration     8 Try460 RMS(Cart)=  0.00000365 RMS(Int)=  0.00071162 XScale=  0.99929579
 RedQX1 iteration     8 Try461 RMS(Cart)=  0.00000365 RMS(Int)=  0.00071076 XScale=  0.99929771
 RedQX1 iteration     8 Try462 RMS(Cart)=  0.00000365 RMS(Int)=  0.00070990 XScale=  0.99929964
 RedQX1 iteration     8 Try463 RMS(Cart)=  0.00000365 RMS(Int)=  0.00070905 XScale=  0.99930158
 RedQX1 iteration     8 Try464 RMS(Cart)=  0.00000365 RMS(Int)=  0.00070820 XScale=  0.99930354
 RedQX1 iteration     8 Try465 RMS(Cart)=  0.00000365 RMS(Int)=  0.00070735 XScale=  0.99930550
 RedQX1 iteration     8 Try466 RMS(Cart)=  0.00000365 RMS(Int)=  0.00070651 XScale=  0.99930748
 RedQX1 iteration     8 Try467 RMS(Cart)=  0.00000365 RMS(Int)=  0.00070567 XScale=  0.99930947
 RedQX1 iteration     8 Try468 RMS(Cart)=  0.00000365 RMS(Int)=  0.00070484 XScale=  0.99931146
 RedQX1 iteration     8 Try469 RMS(Cart)=  0.00000365 RMS(Int)=  0.00070401 XScale=  0.99931348
 RedQX1 iteration     8 Try470 RMS(Cart)=  0.00000365 RMS(Int)=  0.00070319 XScale=  0.99931550
 RedQX1 iteration     8 Try471 RMS(Cart)=  0.00000365 RMS(Int)=  0.00070237 XScale=  0.99931753
 RedQX1 iteration     8 Try472 RMS(Cart)=  0.00000365 RMS(Int)=  0.00070156 XScale=  0.99931958
 RedQX1 iteration     8 Try473 RMS(Cart)=  0.00000365 RMS(Int)=  0.00070075 XScale=  0.99932164
 RedQX1 iteration     8 Try474 RMS(Cart)=  0.00000365 RMS(Int)=  0.00069994 XScale=  0.99932371
 RedQX1 iteration     8 Try475 RMS(Cart)=  0.00000365 RMS(Int)=  0.00069914 XScale=  0.99932579
 RedQX1 iteration     8 Try476 RMS(Cart)=  0.00000365 RMS(Int)=  0.00069835 XScale=  0.99932789
 RedQX1 iteration     8 Try477 RMS(Cart)=  0.00000365 RMS(Int)=  0.00069756 XScale=  0.99932999
 RedQX1 iteration     8 Try478 RMS(Cart)=  0.00000365 RMS(Int)=  0.00069677 XScale=  0.99933211
 RedQX1 iteration     8 Try479 RMS(Cart)=  0.00000365 RMS(Int)=  0.00069599 XScale=  0.99933425
 RedQX1 iteration     8 Try480 RMS(Cart)=  0.00000365 RMS(Int)=  0.00069521 XScale=  0.99933639
 RedQX1 iteration     8 Try481 RMS(Cart)=  0.00000365 RMS(Int)=  0.00069444 XScale=  0.99933855
 RedQX1 iteration     8 Try482 RMS(Cart)=  0.00000365 RMS(Int)=  0.00069367 XScale=  0.99934072
 RedQX1 iteration     8 Try483 RMS(Cart)=  0.00000365 RMS(Int)=  0.00069291 XScale=  0.99934291
 RedQX1 iteration     8 Try484 RMS(Cart)=  0.00000365 RMS(Int)=  0.00069215 XScale=  0.99934510
 RedQX1 iteration     8 Try485 RMS(Cart)=  0.00000365 RMS(Int)=  0.00069140 XScale=  0.99934731
 RedQX1 iteration     8 Try486 RMS(Cart)=  0.00000365 RMS(Int)=  0.00069065 XScale=  0.99934954
 RedQX1 iteration     8 Try487 RMS(Cart)=  0.00000365 RMS(Int)=  0.00068990 XScale=  0.99935178
 RedQX1 iteration     8 Try488 RMS(Cart)=  0.00000365 RMS(Int)=  0.00068916 XScale=  0.99935403
 RedQX1 iteration     8 Try489 RMS(Cart)=  0.00000365 RMS(Int)=  0.00068843 XScale=  0.99935629
 RedQX1 iteration     8 Try490 RMS(Cart)=  0.00000365 RMS(Int)=  0.00068770 XScale=  0.99935857
 RedQX1 iteration     8 Try491 RMS(Cart)=  0.00000365 RMS(Int)=  0.00068697 XScale=  0.99936086
 RedQX1 iteration     8 Try492 RMS(Cart)=  0.00000365 RMS(Int)=  0.00068625 XScale=  0.99936317
 RedQX1 iteration     8 Try493 RMS(Cart)=  0.00000365 RMS(Int)=  0.00068554 XScale=  0.99936549
 RedQX1 iteration     8 Try494 RMS(Cart)=  0.00000365 RMS(Int)=  0.00068483 XScale=  0.99936783
 RedQX1 iteration     8 Try495 RMS(Cart)=  0.00000365 RMS(Int)=  0.00068412 XScale=  0.99937018
 RedQX1 iteration     8 Try496 RMS(Cart)=  0.00000365 RMS(Int)=  0.00068342 XScale=  0.99937254
 RedQX1 iteration     8 Try497 RMS(Cart)=  0.00000365 RMS(Int)=  0.00068273 XScale=  0.99937492
 RedQX1 iteration     8 Try498 RMS(Cart)=  0.00000365 RMS(Int)=  0.00068204 XScale=  0.99937731
 RedQX1 iteration     8 Try499 RMS(Cart)=  0.00000365 RMS(Int)=  0.00068135 XScale=  0.99937972
 RedQX1 iteration     8 Try500 RMS(Cart)=  0.00000365 RMS(Int)=  0.00068067 XScale=  0.99938215
 RedQX1 iteration     8 Try501 RMS(Cart)=  0.00000365 RMS(Int)=  0.00067999 XScale=  0.99938458
 RedQX1 iteration     8 Try502 RMS(Cart)=  0.00000365 RMS(Int)=  0.00067932 XScale=  0.99938704
 RedQX1 iteration     8 Try503 RMS(Cart)=  0.00000365 RMS(Int)=  0.00067866 XScale=  0.99938951
 RedQX1 iteration     8 Try504 RMS(Cart)=  0.00000365 RMS(Int)=  0.00067799 XScale=  0.99939199
 RedQX1 iteration     8 Try505 RMS(Cart)=  0.00000365 RMS(Int)=  0.00067734 XScale=  0.99939450
 RedQX1 iteration     8 Try506 RMS(Cart)=  0.00000365 RMS(Int)=  0.00067669 XScale=  0.99939701
 RedQX1 iteration     8 Try507 RMS(Cart)=  0.00000365 RMS(Int)=  0.00067604 XScale=  0.99939955
 RedQX1 iteration     8 Try508 RMS(Cart)=  0.00000365 RMS(Int)=  0.00067540 XScale=  0.99940209
 RedQX1 iteration     8 Try509 RMS(Cart)=  0.00000365 RMS(Int)=  0.00067476 XScale=  0.99940466
 RedQX1 iteration     8 Try510 RMS(Cart)=  0.00000365 RMS(Int)=  0.00067413 XScale=  0.99940724
 RedQX1 iteration     8 Try511 RMS(Cart)=  0.00000365 RMS(Int)=  0.00067351 XScale=  0.99940984
 RedQX1 iteration     8 Try512 RMS(Cart)=  0.00000365 RMS(Int)=  0.00067289 XScale=  0.99941246
 RedQX1 iteration     8 Try513 RMS(Cart)=  0.00000365 RMS(Int)=  0.00067227 XScale=  0.99941509
 RedQX1 iteration     8 Try514 RMS(Cart)=  0.00000365 RMS(Int)=  0.00067166 XScale=  0.99941774
 RedQX1 iteration     8 Try515 RMS(Cart)=  0.00000365 RMS(Int)=  0.00067106 XScale=  0.99942041
 RedQX1 iteration     8 Try516 RMS(Cart)=  0.00000365 RMS(Int)=  0.00067046 XScale=  0.99942309
 RedQX1 iteration     8 Try517 RMS(Cart)=  0.00000365 RMS(Int)=  0.00066986 XScale=  0.99942580
 RedQX1 iteration     8 Try518 RMS(Cart)=  0.00000365 RMS(Int)=  0.00066927 XScale=  0.99942852
 RedQX1 iteration     8 Try519 RMS(Cart)=  0.00000365 RMS(Int)=  0.00066869 XScale=  0.99943125
 RedQX1 iteration     8 Try520 RMS(Cart)=  0.00000365 RMS(Int)=  0.00066811 XScale=  0.99943401
 RedQX1 iteration     8 Try521 RMS(Cart)=  0.00000365 RMS(Int)=  0.00066753 XScale=  0.99943679
 RedQX1 iteration     8 Try522 RMS(Cart)=  0.00000365 RMS(Int)=  0.00066696 XScale=  0.99943958
 RedQX1 iteration     8 Try523 RMS(Cart)=  0.00000365 RMS(Int)=  0.00066640 XScale=  0.99944239
 RedQX1 iteration     8 Try524 RMS(Cart)=  0.00000364 RMS(Int)=  0.00066584 XScale=  0.99944523
 RedQX1 iteration     8 Try525 RMS(Cart)=  0.00000364 RMS(Int)=  0.00066529 XScale=  0.99944808
 RedQX1 iteration     8 Try526 RMS(Cart)=  0.00000364 RMS(Int)=  0.00066474 XScale=  0.99945095
 RedQX1 iteration     8 Try527 RMS(Cart)=  0.00000364 RMS(Int)=  0.00066420 XScale=  0.99945384
 RedQX1 iteration     8 Try528 RMS(Cart)=  0.00000364 RMS(Int)=  0.00066366 XScale=  0.99945675
 RedQX1 iteration     8 Try529 RMS(Cart)=  0.00000364 RMS(Int)=  0.00066313 XScale=  0.99945968
 RedQX1 iteration     8 Try530 RMS(Cart)=  0.00000364 RMS(Int)=  0.00066260 XScale=  0.99946263
 RedQX1 iteration     8 Try531 RMS(Cart)=  0.00000364 RMS(Int)=  0.00066208 XScale=  0.99946560
 RedQX1 iteration     8 Try532 RMS(Cart)=  0.00000364 RMS(Int)=  0.00066156 XScale=  0.99946859
 RedQX1 iteration     8 Try533 RMS(Cart)=  0.00000364 RMS(Int)=  0.00066105 XScale=  0.99947160
 RedQX1 iteration     8 Try534 RMS(Cart)=  0.00000364 RMS(Int)=  0.00066055 XScale=  0.99947464
 RedQX1 iteration     8 Try535 RMS(Cart)=  0.00000364 RMS(Int)=  0.00066005 XScale=  0.99947770
 RedQX1 iteration     8 Try536 RMS(Cart)=  0.00000364 RMS(Int)=  0.00065955 XScale=  0.99948077
 RedQX1 iteration     8 Try537 RMS(Cart)=  0.00000364 RMS(Int)=  0.00065906 XScale=  0.99948387
 RedQX1 iteration     8 Try538 RMS(Cart)=  0.00000364 RMS(Int)=  0.00065858 XScale=  0.99948700
 RedQX1 iteration     8 Try539 RMS(Cart)=  0.00000364 RMS(Int)=  0.00065810 XScale=  0.99949014
 RedQX1 iteration     8 Try540 RMS(Cart)=  0.00000364 RMS(Int)=  0.00065763 XScale=  0.99949331
 RedQX1 iteration     8 Try541 RMS(Cart)=  0.00000364 RMS(Int)=  0.00065716 XScale=  0.99949650
 RedQX1 iteration     8 Try542 RMS(Cart)=  0.00000364 RMS(Int)=  0.00065670 XScale=  0.99949971
 RedQX1 iteration     8 Try543 RMS(Cart)=  0.00000364 RMS(Int)=  0.00065624 XScale=  0.99950295
 RedQX1 iteration     8 Try544 RMS(Cart)=  0.00000364 RMS(Int)=  0.00065579 XScale=  0.99950621
 RedQX1 iteration     8 Try545 RMS(Cart)=  0.00000364 RMS(Int)=  0.00065534 XScale=  0.99950950
 RedQX1 iteration     8 Try546 RMS(Cart)=  0.00000364 RMS(Int)=  0.00065490 XScale=  0.99951281
 RedQX1 iteration     8 Try547 RMS(Cart)=  0.00000364 RMS(Int)=  0.00065447 XScale=  0.99951615
 RedQX1 iteration     8 Try548 RMS(Cart)=  0.00000364 RMS(Int)=  0.00065404 XScale=  0.99951951
 RedQX1 iteration     8 Try549 RMS(Cart)=  0.00000364 RMS(Int)=  0.00065361 XScale=  0.99952290
 RedQX1 iteration     8 Try550 RMS(Cart)=  0.00000364 RMS(Int)=  0.00065319 XScale=  0.99952631
 RedQX1 iteration     8 Try551 RMS(Cart)=  0.00000364 RMS(Int)=  0.00065278 XScale=  0.99952975
 RedQX1 iteration     8 Try552 RMS(Cart)=  0.00000364 RMS(Int)=  0.00065237 XScale=  0.99953322
 RedQX1 iteration     8 Try553 RMS(Cart)=  0.00000364 RMS(Int)=  0.00065197 XScale=  0.99953672
 RedQX1 iteration     8 Try554 RMS(Cart)=  0.00000364 RMS(Int)=  0.00065157 XScale=  0.99954024
 RedQX1 iteration     8 Try555 RMS(Cart)=  0.00000364 RMS(Int)=  0.00065118 XScale=  0.99954379
 RedQX1 iteration     8 Try556 RMS(Cart)=  0.00000364 RMS(Int)=  0.00065080 XScale=  0.99954737
 RedQX1 iteration     8 Try557 RMS(Cart)=  0.00000364 RMS(Int)=  0.00065042 XScale=  0.99955098
 RedQX1 iteration     8 Try558 RMS(Cart)=  0.00000364 RMS(Int)=  0.00065004 XScale=  0.99955461
 RedQX1 iteration     8 Try559 RMS(Cart)=  0.00000364 RMS(Int)=  0.00064967 XScale=  0.99955828
 RedQX1 iteration     8 Try560 RMS(Cart)=  0.00000364 RMS(Int)=  0.00064931 XScale=  0.99956198
 RedQX1 iteration     8 Try561 RMS(Cart)=  0.00000364 RMS(Int)=  0.00064895 XScale=  0.99956570
 RedQX1 iteration     8 Try562 RMS(Cart)=  0.00000364 RMS(Int)=  0.00064860 XScale=  0.99956946
 RedQX1 iteration     8 Try563 RMS(Cart)=  0.00000364 RMS(Int)=  0.00064825 XScale=  0.99957326
 RedQX1 iteration     8 Try564 RMS(Cart)=  0.00000364 RMS(Int)=  0.00064791 XScale=  0.99957708
 RedQX1 iteration     8 Try565 RMS(Cart)=  0.00000364 RMS(Int)=  0.00064758 XScale=  0.99958093
 RedQX1 iteration     8 Try566 RMS(Cart)=  0.00000364 RMS(Int)=  0.00064725 XScale=  0.99958482
 RedQX1 iteration     8 Try567 RMS(Cart)=  0.00000364 RMS(Int)=  0.00064692 XScale=  0.99958875
 RedQX1 iteration     8 Try568 RMS(Cart)=  0.00000364 RMS(Int)=  0.00064660 XScale=  0.99959271
 RedQX1 iteration     8 Try569 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064629 XScale=  0.99959670
 RedQX1 iteration     8 Try570 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064598 XScale=  0.99960073
 RedQX1 iteration     8 Try571 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064568 XScale=  0.99960480
 RedQX1 iteration     8 Try572 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064538 XScale=  0.99960890
 RedQX1 iteration     8 Try573 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064509 XScale=  0.99961304
 RedQX1 iteration     8 Try574 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064481 XScale=  0.99961722
 RedQX1 iteration     8 Try575 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064453 XScale=  0.99962144
 RedQX1 iteration     8 Try576 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064425 XScale=  0.99962570
 RedQX1 iteration     8 Try577 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064398 XScale=  0.99963000
 RedQX1 iteration     8 Try578 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064372 XScale=  0.99963434
 RedQX1 iteration     8 Try579 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064346 XScale=  0.99963873
 RedQX1 iteration     8 Try580 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064321 XScale=  0.99964316
 RedQX1 iteration     8 Try581 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064297 XScale=  0.99964763
 RedQX1 iteration     8 Try582 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064273 XScale=  0.99965215
 RedQX1 iteration     8 Try583 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064249 XScale=  0.99965672
 RedQX1 iteration     8 Try584 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064226 XScale=  0.99966133
 RedQX1 iteration     8 Try585 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064204 XScale=  0.99966600
 RedQX1 iteration     8 Try586 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064182 XScale=  0.99967071
 RedQX1 iteration     8 Try587 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064161 XScale=  0.99967548
 RedQX1 iteration     8 Try588 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064140 XScale=  0.99968030
 RedQX1 iteration     8 Try589 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064120 XScale=  0.99968517
 RedQX1 iteration     8 Try590 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064100 XScale=  0.99969010
 RedQX1 iteration     8 Try591 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064081 XScale=  0.99969509
 RedQX1 iteration     8 Try592 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064063 XScale=  0.99970014
 RedQX1 iteration     8 Try593 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064045 XScale=  0.99970524
 RedQX1 iteration     8 Try594 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064027 XScale=  0.99971041
 RedQX1 iteration     8 Try595 RMS(Cart)=  0.00000363 RMS(Int)=  0.00064011 XScale=  0.99971565
 RedQX1 iteration     8 Try596 RMS(Cart)=  0.00000363 RMS(Int)=  0.00063994 XScale=  0.99972095
 RedQX1 iteration     8 Try597 RMS(Cart)=  0.00000363 RMS(Int)=  0.00063979 XScale=  0.99972632
 RedQX1 iteration     8 Try598 RMS(Cart)=  0.00000363 RMS(Int)=  0.00063963 XScale=  0.99973177
 RedQX1 iteration     8 Try599 RMS(Cart)=  0.00000363 RMS(Int)=  0.00063949 XScale=  0.99973728
 RedQX1 iteration     8 Try600 RMS(Cart)=  0.00000363 RMS(Int)=  0.00063935 XScale=  0.99974288
 RedQX1 iteration     8 Try601 RMS(Cart)=  0.00000363 RMS(Int)=  0.00063921 XScale=  0.99974855
 RedQX1 iteration     8 Try602 RMS(Cart)=  0.00000363 RMS(Int)=  0.00063908 XScale=  0.99975431
 RedQX1 iteration     8 Try603 RMS(Cart)=  0.00000363 RMS(Int)=  0.00063896 XScale=  0.99976015
 RedQX1 iteration     8 Try604 RMS(Cart)=  0.00000363 RMS(Int)=  0.00063884 XScale=  0.99976609
 RedQX1 iteration     8 Try605 RMS(Cart)=  0.00000363 RMS(Int)=  0.00063873 XScale=  0.99977212
 RedQX1 iteration     8 Try606 RMS(Cart)=  0.00000363 RMS(Int)=  0.00063862 XScale=  0.99977824
 RedQX1 iteration     8 Try607 RMS(Cart)=  0.00000363 RMS(Int)=  0.00063851 XScale=  0.99978448
 RedQX1 iteration     8 Try608 RMS(Cart)=  0.00000363 RMS(Int)=  0.00063842 XScale=  0.99979082
 RedQX1 iteration     8 Try609 RMS(Cart)=  0.00000363 RMS(Int)=  0.00063832 XScale=  0.99979728
 RedQX1 iteration     8 Try610 RMS(Cart)=  0.00000363 RMS(Int)=  0.00063824 XScale=  0.99980386
 RedQX1 iteration     8 Try611 RMS(Cart)=  0.00000363 RMS(Int)=  0.00063816 XScale=  0.99981057
 RedQX1 iteration     8 Try612 RMS(Cart)=  0.00000363 RMS(Int)=  0.00063808 XScale=  0.99981741
 RedQX1 iteration     8 Try613 RMS(Cart)=  0.00000363 RMS(Int)=  0.00063801 XScale=  0.99982441
 RedQX1 iteration     8 Try614 RMS(Cart)=  0.00000363 RMS(Int)=  0.00063794 XScale=  0.99983157
 RedQX1 iteration     8 Try615 RMS(Cart)=  0.00000364 RMS(Int)=  0.00063788 XScale=  0.99983890
 RedQX1 iteration     8 Try616 RMS(Cart)=  0.00000364 RMS(Int)=  0.00063782 XScale=  0.99984642
 RedQX1 iteration     8 Try617 RMS(Cart)=  0.00000364 RMS(Int)=  0.00063777 XScale=  0.99985415
 RedQX1 iteration     8 Try618 RMS(Cart)=  0.00000365 RMS(Int)=  0.00063773 XScale=  0.99986212
 RedQX1 iteration     8 Try619 RMS(Cart)=  0.00000365 RMS(Int)=  0.00063768 XScale=  0.99987034
 RedQX1 iteration     8 Try620 RMS(Cart)=  0.00000366 RMS(Int)=  0.00063765 XScale=  0.99987887
 RedQX1 iteration     8 Try621 RMS(Cart)=  0.00000367 RMS(Int)=  0.00063761 XScale=  0.99988776
 RedQX1 iteration     8 Try622 RMS(Cart)=  0.00000368 RMS(Int)=  0.00063759 XScale=  0.99989708
 RedQX1 iteration     8 Try623 RMS(Cart)=  0.00000371 RMS(Int)=  0.00063756 XScale=  0.99990696
 RedQX1 iteration     8 Try624 RMS(Cart)=  0.00000375 RMS(Int)=  0.00063754 XScale=  0.99991765
 RedQX1 iteration     8 Try625 RMS(Cart)=  0.00000389 RMS(Int)=  0.00063752 XScale=  0.99992981
 RedQX1 iteration     8 Try626 RMS(Cart)=  0.00000070 RMS(Int)=  0.00063752 XScale=  0.99993100
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00063752 XScale=  0.99993100
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00003841 RMS(Int)=  0.00005115 XScale=  5.05168042
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00003843 RMS(Int)=  0.00003894 XScale=  2.52690972
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00003847 RMS(Int)=  0.00002702 XScale=  1.68535824
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00003854 RMS(Int)=  0.00001605 XScale=  1.26460767
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00003870 RMS(Int)=  0.00000992 XScale=  1.01213701
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000170 RMS(Int)=  0.00000989 XScale=  1.01223758
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440  -0.00014   0.00000   0.00000  -0.00001  -8.41440
    Y1        1.14105   0.01175   0.00000   0.00000   0.00001   1.14106
    Z1        1.49735  -0.00420   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383  -0.00520   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114   0.00594   0.00000   0.00000   0.00000   8.99114
    Z7        3.25691   0.00869   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00324   0.00000   0.00000  -0.00002  10.67112
   Y14        1.10936   0.00297   0.00000   0.00000  -0.00001   1.10936
   Z14        4.16560   0.00616   0.00000   0.00000   0.00000   4.16561
   X47       -5.76905   0.00252   0.00000   0.00000   0.00002  -5.76903
   Y47       -3.52321  -0.01778   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750   0.02894   0.00000   0.00000   0.00000   6.28750
    R1        2.90666   0.01900   0.02532   0.03431   0.05996   2.96662
    R2        2.02126   0.00359  -0.00150   0.02582   0.02432   2.04559
    R3        2.03102   0.01606   0.01803   0.02688   0.04491   2.07593
    R4        2.03067   0.01551   0.01733   0.02613   0.04346   2.07413
    R5        2.92437   0.01400   0.02077   0.01596   0.03664   2.96102
    R6        2.02987   0.01416   0.01572   0.02441   0.04013   2.07000
    R7        2.02940   0.01323   0.01477   0.02248   0.03725   2.06665
    R8        2.89421   0.01704   0.02398   0.02351   0.04737   2.94158
    R9        2.02970   0.01386   0.01539   0.02385   0.03925   2.06895
   R10        2.03010   0.01471   0.01619   0.02584   0.04203   2.07214
   R11        2.38680   0.05333   0.03496   0.06304   0.09771   2.48451
   R12        2.39454   0.03206   0.02213   0.03357   0.05431   2.44885
   R13        4.50572  -0.02241  -0.05109  -0.05618  -0.10645   4.39927
   R14        4.84040  -0.01012  -0.02967  -0.05180  -0.08229   4.75811
   R15        2.91144   0.02063   0.02694   0.03842   0.06539   2.97682
   R16        2.03067   0.01559   0.01733   0.02658   0.04392   2.07459
   R17        2.02932   0.01314   0.01463   0.02289   0.03752   2.06684
   R18        2.02975   0.01402   0.01549   0.02427   0.03976   2.06951
   R19        2.82994   0.00768   0.00983   0.01427   0.02420   2.85414
   R20        2.02852   0.01171   0.01302   0.02007   0.03310   2.06162
   R21        2.03003   0.01439   0.01604   0.02455   0.04059   2.07062
   R22        2.56904   0.02955   0.02550   0.04016   0.06560   2.63464
   R23        2.61865   0.01550   0.01459   0.02220   0.03677   2.65542
   R24        2.61020   0.02672   0.02357   0.04216   0.06579   2.67599
   R25        2.02673   0.00897   0.00946   0.01728   0.02673   2.05346
   R26        2.51444   0.04110   0.03497   0.04873   0.08380   2.59823
   R27        1.89432   0.00960   0.00919   0.01423   0.02342   1.91774
   R28        2.50524   0.02277   0.01843   0.03052   0.04903   2.55427
   R29        2.02429   0.00417   0.00457   0.00738   0.01195   2.03625
   R30        3.90971   0.00235   0.00534   0.00706   0.01246   3.92217
   R31        2.91282   0.02343   0.03270   0.03383   0.06631   2.97914
   R32        2.02991   0.01401   0.01581   0.02368   0.03949   2.06940
   R33        2.02956   0.01356   0.01512   0.02343   0.03855   2.06811
   R34        2.02948   0.01369   0.01493   0.02375   0.03868   2.06816
   R35        2.83280   0.01095   0.01372   0.01735   0.03152   2.86432
   R36        2.02973   0.01384   0.01544   0.02356   0.03900   2.06873
   R37        2.02972   0.01383   0.01543   0.02356   0.03899   2.06871
   R38        2.57216   0.02741   0.02445   0.03252   0.05802   2.63018
   R39        2.60738   0.02073   0.01920   0.03150   0.05038   2.65776
   R40        2.60334   0.02297   0.02035   0.03154   0.05262   2.65596
   R41        2.02417   0.00400   0.00432   0.00729   0.01161   2.03578
   R42        2.51384   0.04312   0.03606   0.05419   0.08970   2.60353
   R43        1.89465   0.01031   0.00985   0.01536   0.02520   1.91985
   R44        2.50824   0.02050   0.01679   0.02669   0.04345   2.55169
   R45        2.02472   0.00490   0.00544   0.00844   0.01387   2.03860
   R46        3.74464   0.00696   0.01147   0.01894   0.03104   3.77568
   R47        2.22140  -0.07146  -0.09254  -0.19850  -0.29113   1.93027
   R48        2.58892  -0.07428  -0.11340  -0.26776  -0.38007   2.20884
   R49        3.51312   0.03994   0.06057   0.07848   0.13867   3.65179
   R50        2.02914   0.01480   0.01426   0.03293   0.04719   2.07633
   R51        2.03090   0.01592   0.01778   0.02762   0.04541   2.07630
   R52        2.03003   0.01446   0.01604   0.02366   0.03971   2.06973
   R53        2.90549  -0.00301  -0.00937   0.01403   0.00486   2.91035
   R54        2.02237   0.00822   0.00071   0.04447   0.04519   2.06755
   R55        2.03011   0.01377   0.01621   0.02038   0.03658   2.06669
   R56        2.91700   0.00803   0.01364   0.00236   0.01686   2.93386
   R57        2.03084   0.01616   0.01767   0.02879   0.04646   2.07730
   R58        2.02953   0.01360   0.01505   0.02360   0.03865   2.06818
   R59        2.90274  -0.01181  -0.01487  -0.02472  -0.03934   2.86340
   R60        2.38035   0.00947   0.00463   0.01390   0.01880   2.39915
   R61        2.74016  -0.07052  -0.07548  -0.14125  -0.21672   2.52343
   R62        4.96042  -0.02084  -0.04309  -0.11897  -0.16187   4.79855
   R63        1.89652   0.01319   0.01360   0.01632   0.02992   1.92644
   R64        1.89603   0.01290   0.01260   0.01828   0.03088   1.92690
    A1        1.90133  -0.00468  -0.01861   0.04442   0.02557   1.92690
    A2        1.91772   0.00666   0.01417   0.00000   0.01406   1.93178
    A3        1.91473   0.00459   0.00819   0.00814   0.01610   1.93083
    A4        1.91390   0.00033   0.00655  -0.02980  -0.02338   1.89053
    A5        1.90841  -0.00265  -0.00444  -0.00552  -0.01032   1.89809
    A6        1.90769  -0.00426  -0.00589  -0.01717  -0.02317   1.88453
    A7        1.97749  -0.00503  -0.01055   0.00973  -0.00141   1.97608
    A8        1.85398   0.00526   0.01175   0.00062   0.01242   1.86640
    A9        1.85418   0.00564   0.01216   0.01406   0.02638   1.88057
   A10        1.84711  -0.00004  -0.00200   0.00777   0.00587   1.85298
   A11        1.85360   0.00421   0.01099  -0.00568   0.00529   1.85888
   A12        2.08239  -0.01080  -0.02402  -0.02568  -0.04976   2.03263
   A13        2.00929   0.00872   0.01842   0.00844   0.02602   2.03530
   A14        1.84980   0.00580   0.01093   0.01999   0.03017   1.87997
   A15        1.84684   0.00176   0.00503   0.00362   0.00928   1.85612
   A16        1.84195  -0.00245  -0.00476   0.00943   0.00366   1.84561
   A17        1.84259  -0.00256  -0.00348  -0.01672  -0.02046   1.82213
   A18        2.08199  -0.01073  -0.02481  -0.02489  -0.04990   2.03209
   A19        2.08515   0.00258   0.00225   0.00262   0.00594   2.09109
   A20        2.04499  -0.00231  -0.00790  -0.00656  -0.01375   2.03125
   A21        2.15291  -0.00032   0.00556   0.00362   0.00704   2.15995
   A22        1.93316  -0.02134  -0.02271  -0.03767  -0.06130   1.87185
   A23        1.89129  -0.00703  -0.01056  -0.02446  -0.03903   1.85227
   A24        1.91901   0.00927   0.01675   0.01723   0.03364   1.95264
   A25        1.91378   0.00368   0.00630   0.00686   0.01298   1.92676
   A26        1.91484   0.00466   0.00841   0.00882   0.01697   1.93181
   A27        1.90448  -0.00686  -0.01231  -0.01321  -0.02578   1.87870
   A28        1.90567  -0.00592  -0.00993  -0.01130  -0.02166   1.88401
   A29        1.90593  -0.00502  -0.00940  -0.00876  -0.01826   1.88768
   A30        1.99493  -0.00932  -0.00896  -0.02173  -0.03020   1.96474
   A31        1.85232   0.00865   0.01569   0.01868   0.03438   1.88670
   A32        1.85054   0.00707   0.01213   0.01553   0.02773   1.87827
   A33        1.84539   0.00184   0.00183   0.00492   0.00701   1.85240
   A34        1.84760   0.00416   0.00626   0.01128   0.01776   1.86536
   A35        2.07997  -0.01388  -0.02885  -0.03210  -0.06113   2.01884
   A36        2.28062   0.00113   0.00130   0.00782   0.00905   2.28967
   A37        2.15364   0.00351   0.00794  -0.00178   0.00637   2.16001
   A38        1.84890  -0.00464  -0.00925  -0.00601  -0.01540   1.83350
   A39        1.87927   0.01107   0.01684   0.01273   0.02959   1.90886
   A40        2.20329  -0.00395  -0.00576  -0.00254  -0.00840   2.19488
   A41        2.20062  -0.00713  -0.01109  -0.01010  -0.02130   2.17932
   A42        1.90537  -0.00023   0.00011   0.00104   0.00107   1.90644
   A43        2.18763  -0.00111  -0.00261  -0.00084  -0.00343   2.18420
   A44        2.19019   0.00133   0.00250  -0.00019   0.00233   2.19251
   A45        1.89828   0.00401   0.00819   0.00744   0.01565   1.91393
   A46        2.19182  -0.00300  -0.00535  -0.00824  -0.01362   2.17821
   A47        2.19308  -0.00101  -0.00284   0.00084  -0.00203   2.19105
   A48        1.89287  -0.01021  -0.01586  -0.01508  -0.03090   1.86197
   A49        2.12238   0.00540   0.00564   0.02186   0.02721   2.14958
   A50        2.26695   0.00487   0.01051  -0.00763   0.00304   2.26999
   A51        1.91770   0.00780   0.01413   0.01409   0.02795   1.94565
   A52        1.91476   0.00457   0.00826   0.00773   0.01580   1.93056
   A53        1.91400   0.00366   0.00673   0.00572   0.01229   1.92629
   A54        1.90549  -0.00575  -0.01028  -0.00972  -0.02030   1.88520
   A55        1.90566  -0.00560  -0.00994  -0.00988  -0.02004   1.88562
   A56        1.90611  -0.00485  -0.00905  -0.00823  -0.01737   1.88874
   A57        1.96806  -0.00861  -0.01085  -0.01586  -0.02525   1.94281
   A58        1.85664   0.00667   0.01304   0.00601   0.01900   1.87564
   A59        1.85552   0.00630   0.01079   0.01930   0.02978   1.88529
   A60        1.85342   0.00385   0.00660   0.00802   0.01446   1.86788
   A61        1.85359   0.00404   0.00694   0.01148   0.01829   1.87188
   A62        2.08036  -0.01337  -0.02807  -0.03105  -0.05900   2.02136
   A63        2.28623   0.00055   0.00159  -0.00196   0.00116   2.28739
   A64        2.15062   0.00608   0.00943   0.01347   0.02134   2.17196
   A65        1.84622  -0.00663  -0.01102  -0.01137  -0.02240   1.82382
   A66        1.88118   0.01260   0.01714   0.01931   0.03608   1.91726
   A67        2.20584  -0.00038   0.00110   0.00592   0.00707   2.21291
   A68        2.19616  -0.01222  -0.01825  -0.02515  -0.04335   2.15282
   A69        1.91089  -0.00069   0.00064   0.00012   0.00094   1.91183
   A70        2.18533  -0.00034  -0.00197   0.00095  -0.00116   2.18416
   A71        2.18697   0.00102   0.00132  -0.00102   0.00016   2.18713
   A72        1.89416   0.00211   0.00541   0.00319   0.00907   1.90322
   A73        2.19431  -0.00157  -0.00311  -0.00525  -0.00860   2.18571
   A74        2.19472  -0.00053  -0.00230   0.00207  -0.00047   2.19425
   A75        1.89233  -0.00738  -0.01212  -0.01133  -0.02385   1.86849
   A76        2.07879  -0.00190  -0.00275  -0.00318  -0.00390   2.07489
   A77        2.25973   0.00928   0.01408   0.02204   0.03426   2.29398
   A78        1.37567   0.01776   0.02689   0.06083   0.08986   1.46553
   A79        1.91258   0.00684   0.02046   0.00575   0.02626   1.93884
   A80        1.88229  -0.00047  -0.00040  -0.01634  -0.02170   1.86059
   A81        2.58941  -0.00495  -0.01619  -0.02350  -0.03822   2.55120
   A82        2.56501   0.01771   0.02176   0.02572   0.05028   2.61529
   A83        1.90802  -0.00379  -0.00523  -0.01207  -0.01762   1.89039
   A84        1.90534  -0.00551  -0.01059  -0.00732  -0.01796   1.88738
   A85        1.91702   0.00687   0.01277   0.00998   0.02256   1.93958
   A86        1.90754  -0.00345  -0.00619  -0.00633  -0.01257   1.89497
   A87        1.91269   0.00339   0.00411   0.01648   0.02040   1.93308
   A88        1.91316   0.00239   0.00504  -0.00095   0.00404   1.91719
   A89        1.89633  -0.01116  -0.02860   0.04593   0.01657   1.91290
   A90        1.90053  -0.01102  -0.02021  -0.01257  -0.03281   1.86772
   A91        1.95663   0.04159   0.09199  -0.04418   0.04948   2.00611
   A92        1.91563   0.00600   0.00999   0.00291   0.01267   1.92830
   A93        1.89258  -0.01524  -0.03611   0.03183  -0.00585   1.88673
   A94        1.90198  -0.01031  -0.01731  -0.02304  -0.04064   1.86134
   A95        1.91698   0.00283   0.01269  -0.02104  -0.00797   1.90901
   A96        1.89844  -0.00836  -0.02438   0.03344   0.00877   1.90722
   A97        1.93084   0.01717   0.04041  -0.03031   0.00994   1.94078
   A98        1.91106   0.00145   0.00085   0.00833   0.00913   1.92019
   A99        1.90693  -0.00453  -0.00740  -0.00736  -0.01514   1.89180
   A100       1.89941  -0.00874  -0.02246   0.01775  -0.00461   1.89479
   A101       2.10589   0.00919   0.01507   0.00039   0.01516   2.12105
   A102       2.08866  -0.00814  -0.00750  -0.02839  -0.03587   2.05279
   A103       2.08863  -0.00106  -0.00757   0.02801   0.02045   2.10908
   A104       2.31393   0.00994   0.02523  -0.04007  -0.01447   2.29946
   A105       2.31762  -0.02949  -0.04923  -0.07196  -0.12122   2.19640
   A106       2.19366  -0.01142  -0.01928  -0.02673  -0.04604   2.14762
   A107       1.77190   0.04090   0.06851   0.09869   0.16717   1.93907
   A108       1.80583   0.00080   0.00041   0.00623   0.00630   1.81213
   A109       1.70699  -0.00005  -0.00473   0.02479   0.01973   1.72672
   A110       1.99657   0.00197   0.01129  -0.03336  -0.02231   1.97426
   A111       2.22519   0.00333   0.00876   0.01006   0.01826   2.24345
   A112       1.80675  -0.00499  -0.00864  -0.01948  -0.02636   1.78039
   A113       1.92434  -0.00009  -0.00369   0.00684   0.00189   1.92622
    D1        0.00810   0.00457   0.01620  -0.03701  -0.02080  -0.01270
    D2        2.02859   0.00511   0.01550  -0.02205  -0.00666   2.02193
    D3       -2.02039  -0.00135   0.00091  -0.04411  -0.04329  -2.06368
    D4       -2.08890   0.00302   0.01099  -0.02795  -0.01690  -2.10580
    D5       -0.06841   0.00355   0.01028  -0.01299  -0.00276  -0.07116
    D6        2.16579  -0.00290  -0.00430  -0.03505  -0.03938   2.12641
    D7        2.09659   0.00123   0.00439  -0.01187  -0.00735   2.08924
    D8       -2.16611   0.00177   0.00368   0.00309   0.00680  -2.15931
    D9        0.06809  -0.00469  -0.01090  -0.01897  -0.02983   0.03826
   D10       -0.90611  -0.00284  -0.00493  -0.03727  -0.04244  -0.94854
   D11        1.12259   0.00279   0.00638  -0.00770  -0.00118   1.12141
   D12       -2.93364  -0.00561  -0.01390  -0.02367  -0.03782  -2.97146
   D13       -2.93067  -0.00653  -0.01236  -0.04793  -0.06041  -2.99108
   D14       -0.90197  -0.00091  -0.00105  -0.01837  -0.01915  -0.92112
   D15        1.32498  -0.00930  -0.02133  -0.03434  -0.05579   1.26919
   D16        1.12273   0.00394   0.01106  -0.01853  -0.00767   1.11506
   D17       -3.13175   0.00956   0.02236   0.01104   0.03359  -3.09817
   D18       -0.90480   0.00117   0.00209  -0.00493  -0.00305  -0.90785
   D19       -0.44906   0.00045  -0.00227   0.00699   0.00452  -0.44455
   D20        2.70963   0.00341   0.00438   0.02757   0.03126   2.74089
   D21       -2.48223  -0.00981  -0.02251  -0.02847  -0.05080  -2.53303
   D22        0.67646  -0.00685  -0.01586  -0.00790  -0.02406   0.65240
   D23        1.58089   0.00566   0.01154   0.00498   0.01627   1.59716
   D24       -1.54360   0.00862   0.01820   0.02555   0.04301  -1.50059
   D25        2.79336   0.01169   0.02502   0.04072   0.06454   2.85790
   D26       -0.36644   0.00851   0.01781   0.01870   0.03551  -0.33093
   D27       -2.79927  -0.00869  -0.01967  -0.03562  -0.05574  -2.85500
   D28        0.36015  -0.00563  -0.01269  -0.01416  -0.02780   0.33235
   D29        0.16698  -0.00691  -0.01913  -0.02106  -0.03973   0.12725
   D30       -0.17010   0.00284   0.00469   0.00825   0.01256  -0.15754
   D31       -0.00035  -0.00011  -0.00071   0.00068  -0.00005  -0.00040
   D32        2.02637   0.00266   0.00681   0.00693   0.01356   2.03993
   D33       -2.02864  -0.00470  -0.01136  -0.01135  -0.02266  -2.05130
   D34       -2.09430   0.00029   0.00018   0.00196   0.00213  -2.09218
   D35       -0.06758   0.00306   0.00770   0.00821   0.01574  -0.05184
   D36        2.16059  -0.00430  -0.01047  -0.01007  -0.02048   2.14011
   D37        2.09573   0.00129   0.00266   0.00303   0.00581   2.10154
   D38       -2.16073   0.00406   0.01018   0.00928   0.01942  -2.14131
   D39        0.06744  -0.00330  -0.00799  -0.00900  -0.01680   0.05064
   D40        2.39504   0.00014   0.00173  -0.00643  -0.00468   2.39036
   D41       -0.75320  -0.00075  -0.00202   0.00097  -0.00102  -0.75422
   D42        0.36430  -0.00660  -0.01382  -0.02073  -0.03458   0.32972
   D43       -2.78394  -0.00750  -0.01757  -0.01334  -0.03093  -2.81486
   D44       -1.85815   0.00643   0.01579   0.00809   0.02386  -1.83430
   D45        1.27679   0.00554   0.01204   0.01549   0.02751   1.30430
   D46        3.12845  -0.00171  -0.00886   0.02704   0.01830  -3.13643
   D47       -0.00953  -0.00056  -0.00164   0.00011  -0.00158  -0.01111
   D48       -0.00737  -0.00095  -0.00564   0.02062   0.01510   0.00774
   D49        3.13784   0.00019   0.00158  -0.00632  -0.00477   3.13306
   D50       -3.12394   0.00053   0.00461  -0.02082  -0.01602  -3.13996
   D51        0.01629   0.00021   0.00190  -0.00810  -0.00614   0.01015
   D52        0.01241  -0.00017   0.00167  -0.01494  -0.01311  -0.00070
   D53       -3.13054  -0.00049  -0.00105  -0.00223  -0.00323  -3.13377
   D54       -0.00011   0.00165   0.00767  -0.01956  -0.01192  -0.01203
   D55        3.09806   0.00298   0.01406  -0.03840  -0.02438   3.07368
   D56        3.13787   0.00052   0.00047   0.00734   0.00777  -3.13754
   D57       -0.04714   0.00185   0.00685  -0.01150  -0.00469  -0.05183
   D58       -0.01276   0.00111   0.00295   0.00284   0.00582  -0.00694
   D59        3.12532  -0.00070  -0.00408   0.01497   0.01081   3.13613
   D60        3.13020   0.00143   0.00567  -0.00990  -0.00411   3.12608
   D61       -0.01491  -0.00038  -0.00136   0.00223   0.00087  -0.01403
   D62        0.00798  -0.00176  -0.00662   0.01016   0.00352   0.01150
   D63       -3.08542  -0.00320  -0.01344   0.03012   0.01645  -3.06897
   D64       -3.13010   0.00006   0.00041  -0.00196  -0.00148  -3.13158
   D65        0.05969  -0.00138  -0.00640   0.01800   0.01145   0.07114
   D66        3.01173   0.00280   0.00030   0.04966   0.04924   3.06096
   D67        0.71403  -0.00116  -0.00742   0.02513   0.01709   0.73111
   D68       -1.31891  -0.00177  -0.00471   0.01557   0.01233  -1.30659
   D69       -0.18355   0.00404   0.00738   0.02643   0.03296  -0.15059
   D70       -2.48125   0.00009  -0.00034   0.00190   0.00081  -2.48044
   D71        1.76899  -0.00052   0.00237  -0.00765  -0.00395   1.76505
   D72       -0.00001  -0.00018  -0.00001  -0.00454  -0.00451  -0.00452
   D73       -2.02476  -0.00432  -0.01021  -0.00947  -0.01977  -2.04453
   D74        2.02427   0.00397   0.00924   0.01266   0.02189   2.04616
   D75        2.09499   0.00044   0.00119  -0.00291  -0.00160   2.09340
   D76        0.07024  -0.00370  -0.00901  -0.00783  -0.01685   0.05339
   D77       -2.16392   0.00459   0.01044   0.01429   0.02480  -2.13911
   D78       -2.09474  -0.00042  -0.00068  -0.00470  -0.00536  -2.10010
   D79        2.16370  -0.00456  -0.01088  -0.00963  -0.02062   2.14308
   D80       -0.07046   0.00372   0.00857   0.01250   0.02104  -0.04942
   D81       -0.54405  -0.00054  -0.00230   0.01346   0.01083  -0.53322
   D82        2.57861  -0.00026  -0.00255   0.02474   0.02201   2.60062
   D83        1.48263   0.00530   0.01174   0.01721   0.02889   1.51152
   D84       -1.67790   0.00558   0.01150   0.02849   0.04007  -1.63783
   D85       -2.56947  -0.00605  -0.01385  -0.00843  -0.02253  -2.59200
   D86        0.55318  -0.00577  -0.01410   0.00285  -0.01135   0.54183
   D87        3.12811  -0.00220  -0.00842   0.03158   0.02338  -3.13169
   D88       -0.01070  -0.00113  -0.00285   0.00225  -0.00084  -0.01154
   D89        0.00299  -0.00254  -0.00835   0.02158   0.01352   0.01650
   D90       -3.13583  -0.00147  -0.00279  -0.00775  -0.01070   3.13666
   D91       -3.13044   0.00188   0.00742  -0.02865  -0.02130   3.13144
   D92        0.00867   0.00061   0.00246  -0.00945  -0.00698   0.00169
   D93       -0.00371   0.00214   0.00729  -0.01979  -0.01248  -0.01619
   D94        3.13540   0.00086   0.00233  -0.00058   0.00184   3.13724
   D95       -0.00128   0.00213   0.00672  -0.01617  -0.00971  -0.01099
   D96       -2.83287   0.00031   0.00627  -0.04203  -0.03519  -2.86807
   D97        3.13755   0.00109   0.00120   0.01302   0.01361  -3.13202
   D98        0.30596  -0.00073   0.00075  -0.01284  -0.01188   0.29408
   D99        0.00299  -0.00082  -0.00316   0.01015   0.00707   0.01006
   D100      -3.13973  -0.00156  -0.00541   0.01736   0.01213  -3.12760
   D101      -3.13612   0.00046   0.00180  -0.00908  -0.00728   3.13979
   D102       0.00435  -0.00028  -0.00044  -0.00187  -0.00222   0.00214
   D103      -0.00106  -0.00079  -0.00218   0.00368   0.00154   0.00048
   D104       2.78800  -0.00191  -0.00646   0.02605   0.02008   2.80807
   D105      -3.14153  -0.00006   0.00006  -0.00353  -0.00355   3.13811
   D106      -0.35247  -0.00117  -0.00421   0.01884   0.01499  -0.33749
   D107       0.98154  -0.00238  -0.00325   0.00774   0.00448   0.98602
   D108       2.92026   0.00012  -0.00455   0.05311   0.04866   2.96891
   D109      -1.10638  -0.00283  -0.01237   0.05016   0.03715  -1.06923
   D110      -1.77573  -0.00059   0.00246  -0.01604  -0.01380  -1.78952
   D111       0.16299   0.00191   0.00116   0.02933   0.03039   0.19337
   D112       2.41954  -0.00105  -0.00665   0.02638   0.01888   2.43841
   D113      -0.00138  -0.00220  -0.00277  -0.00705  -0.00927  -0.01065
   D114       1.83377   0.00215   0.00266  -0.00594  -0.00311   1.83065
   D115       0.00430   0.00303   0.00857   0.01173   0.02189   0.02619
   D116      -1.86626  -0.00915  -0.02049  -0.01288  -0.03168  -1.89794
   D117      -2.03985  -0.00560  -0.00794  -0.02647  -0.03479  -2.07465
   D118       2.25950  -0.00824  -0.00851  -0.06203  -0.07128   2.18822
   D119       0.04872  -0.00343   0.00105  -0.04910  -0.04932  -0.00060
   D120      -0.57089   0.01575   0.02727   0.03677   0.06450  -0.50638
   D121      -2.55472   0.01310   0.02670   0.00121   0.02802  -2.52670
   D122       1.51768   0.01791   0.03625   0.01414   0.04998   1.56766
   D123       3.13631  -0.00289  -0.00669  -0.00433  -0.01149   3.12481
   D124       1.05043   0.00280   0.01034  -0.02736  -0.01703   1.03340
   D125      -1.05550  -0.00340  -0.01273   0.03824   0.02577  -1.02974
   D126      -1.05049  -0.00118  -0.00271  -0.00271  -0.00575  -1.05624
   D127      -3.13637   0.00451   0.01432  -0.02574  -0.01128   3.13553
   D128       1.04088  -0.00169  -0.00875   0.03985   0.03151   1.07240
   D129       1.04292  -0.00185  -0.00467  -0.00090  -0.00597   1.03695
   D130      -1.04296   0.00384   0.01236  -0.02393  -0.01151  -1.05447
   D131       3.13430  -0.00236  -0.01071   0.04166   0.03128  -3.11760
   D132      -0.58455  -0.00230  -0.00461  -0.01457  -0.01944  -0.60399
   D133      -2.67585  -0.00065   0.00157  -0.03257  -0.03115  -2.70700
   D134       1.52196   0.00494   0.01961  -0.05695  -0.03714   1.48482
   D135       1.50902  -0.00053  -0.00627   0.03626   0.02973   1.53875
   D136      -0.58229   0.00112  -0.00009   0.01826   0.01802  -0.56426
   D137      -2.66766   0.00671   0.01796  -0.00611   0.01203  -2.65563
   D138      -2.68964  -0.00813  -0.02600   0.04503   0.01893  -2.67071
   D139       1.50224  -0.00648  -0.01982   0.02703   0.00722   1.50947
   D140      -0.58313  -0.00089  -0.00178   0.00265   0.00123  -0.58190
   D141       1.91287  -0.01387  -0.04993   0.11139   0.06037   1.97325
   D142      -1.22906  -0.01347  -0.05060   0.13614   0.08492  -1.14414
   D143      -2.25784  -0.00241  -0.01377   0.06125   0.04691  -2.21092
   D144       0.88342  -0.00201  -0.01444   0.08600   0.07146   0.95488
   D145      -0.17192  -0.00853  -0.03073   0.07757   0.04643  -0.12549
   D146       2.96933  -0.00812  -0.03140   0.10232   0.07098   3.04031
   D147       0.17496  -0.02228  -0.07446   0.12618   0.05285   0.22781
   D148      -2.96630  -0.02268  -0.07379   0.10144   0.02753  -2.93877
   D149       3.14031  -0.00126  -0.00256  -0.01389  -0.01672   3.12359
   D150      -0.00043  -0.00028  -0.00087  -0.00074  -0.00188  -0.00231
   D151      -0.00162  -0.00086  -0.00323   0.01060   0.00764   0.00603
   D152       3.14083   0.00013  -0.00154   0.02376   0.02249  -3.11987
   D153      -0.05614  -0.00762  -0.03302   0.12175   0.08935   0.03321
   D154       1.89586  -0.00873  -0.03258   0.10303   0.07265   1.96851
   D155      -1.95930  -0.00858  -0.03117   0.10543   0.07633  -1.88297
         Item               Value     Threshold  Converged?
 Maximum Force            0.074046     0.000450     NO 
 RMS     Force            0.012537     0.000300     NO 
 Maximum Displacement     0.875021     0.001800     NO 
 RMS     Displacement     0.148388     0.001200     NO 
 Predicted change in Energy=-1.284936D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.510284    0.579470    0.809730
      2          6           0       -5.561738    0.233830   -0.303582
      3          6           0       -5.142114   -0.986658   -1.192127
      4          6           0       -3.744882   -0.905503   -1.873465
      5          8           0       -3.206786    0.267735   -2.123505
      6          8           0       -3.200943   -2.033152   -2.207872
      7          6           0       -1.628715    4.846857    1.484775
      8          6           0       -1.718692    4.115915    0.092262
      9          6           0       -0.625891    3.090470   -0.095880
     10          6           0       -0.660257    1.796655   -0.614176
     11          7           0        0.717684    3.308086    0.253405
     12          6           0        1.451198    2.184419   -0.046177
     13          7           0        0.640150    1.237932   -0.569012
     14          6           0        5.584776    0.869921    2.224580
     15          6           0        6.129852    0.008188    1.022237
     16          6           0        5.024521   -0.331737    0.042371
     17          6           0        3.660851   -0.532009    0.236001
     18          7           0        5.213221   -0.506611   -1.340324
     19          6           0        4.009749   -0.819096   -1.933746
     20          7           0        3.045149   -0.840900   -0.989091
     21          1           0       -3.676371   -0.109460    0.768171
     22          1           0       -4.964997    0.511403    1.807419
     23          1           0       -4.130810    1.601087    0.679420
     24          1           0       -6.482790   -0.064356    0.208902
     25          1           0       -5.633730    1.095482   -0.973195
     26          1           0       -5.107672   -1.871366   -0.548091
     27          1           0       -5.851513   -1.018513   -2.027657
     28          1           0       -0.783146    4.483829    2.083473
     29          1           0       -2.541300    4.678085    2.063516
     30          1           0       -1.506287    5.926470    1.347756
     31          1           0       -2.660011    3.565479    0.058600
     32          1           0       -1.582974    4.872382   -0.688732
     33          1           0       -1.544480    1.283305   -0.982170
     34          1           0        1.082913    4.159056    0.668521
     35          1           0        2.511484    2.080921    0.115574
     36          1           0        4.511897    1.064965    2.124125
     37          1           0        5.747041    0.351691    3.174744
     38          1           0        6.101808    1.833543    2.267788
     39          1           0        6.494498   -0.937969    1.434846
     40          1           0        6.868720    0.609135    0.482478
     41          1           0        3.128430   -0.486103    1.171402
     42          1           0        6.102974   -0.425620   -1.823977
     43          1           0        3.866931   -1.017569   -2.984450
     44          8           0       -0.049674   -0.818987   -2.709356
     45          1           0       -0.764763   -1.541870   -2.612116
     46          1           0       -0.943687   -0.085344   -2.539759
     47          6           0       -3.061602   -1.697024    3.492280
     48          1           0       -2.637385   -2.684073    3.722539
     49          1           0       -2.814771   -1.014285    4.316995
     50          1           0       -4.150776   -1.798370    3.437383
     51          6           0       -2.518654   -1.157432    2.155891
     52          1           0       -2.969319   -0.183436    1.943074
     53          1           0       -2.791389   -1.882252    1.383675
     54          6           0       -0.975520   -0.999192    2.092235
     55          1           0       -0.598414   -0.700554    3.080659
     56          1           0       -0.720784   -0.237904    1.348366
     57          6           0       -0.307022   -2.300830    1.698765
     58          8           0        0.299325   -2.427227    0.590531
     59          7           0       -0.400888   -3.326519    2.548640
     60          1           0       -0.013613   -4.258465    2.404643
     61          1           0       -0.895297   -3.267917    3.438505
     62         30           0        1.055785   -0.717324   -1.127599
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1829235      0.0923583      0.0849851
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2892.8197698138 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19487 LenP2D=   72864.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.78D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999074    0.041884    0.001936   -0.009670 Ang=   4.93 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.30535903     A.U. after   13 cycles
            NFock= 13  Conv=0.81D-08     -V/T= 1.9699
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19487 LenP2D=   72864.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.023605473   -0.007314985   -0.001660178
      3        6           0.012030637    0.019250660    0.006946862
      4        6           0.006052396   -0.004201994   -0.006847734
      5        8           0.016579837   -0.001637008    0.009240312
      6        8           0.009842033    0.008281249    0.007606717
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.017197216   -0.003833323    0.016017521
      9        6           0.001564712   -0.008793786   -0.002790630
     10        6          -0.000583932    0.008159803    0.006739968
     11        7           0.003146071   -0.005664419   -0.003519627
     12        6          -0.005480660    0.001439421    0.000498717
     13        7          -0.005284032    0.002915273    0.004036138
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.023571248    0.008278196    0.002187908
     16        6          -0.007599297    0.001362502   -0.002318055
     17        6           0.009977830   -0.000896399   -0.000327320
     18        7          -0.004993510   -0.003958480   -0.001587791
     19        6           0.002814619    0.000439107    0.007945009
     20        7           0.007719944    0.002198377   -0.000768172
     21        1          -0.013234461    0.010063116   -0.016816852
     22        1           0.000570664    0.000223162    0.001189200
     23        1           0.001065951    0.000275710    0.000454718
     24        1          -0.007027146    0.009568554   -0.007363473
     25        1          -0.012203437    0.001037222    0.003116074
     26        1          -0.008240502   -0.005986818   -0.009740131
     27        1          -0.004623390   -0.013086173    0.002821805
     28        1          -0.001440702    0.000356568    0.001798295
     29        1           0.000388590    0.000739247    0.000923157
     30        1          -0.000794757    0.000159510    0.001284735
     31        1          -0.002968679    0.007304293   -0.011130580
     32        1          -0.012651249   -0.002273898   -0.004618351
     33        1           0.000248279   -0.002204977   -0.002383028
     34        1           0.000043773   -0.001175947   -0.001485276
     35        1           0.000093195    0.001094328    0.000359867
     36        1           0.000672253    0.001008787    0.001365898
     37        1           0.000013619    0.001097116    0.000560287
     38        1          -0.000318349    0.000004847    0.001098927
     39        1           0.012224942    0.002810470   -0.004679672
     40        1           0.008841934   -0.009393068    0.002472756
     41        1          -0.002519504   -0.001870864   -0.001331375
     42        1          -0.001660906   -0.000941744    0.000182471
     43        1           0.001151035    0.000771935   -0.000023920
     44        8          -0.100859827    0.025416513    0.027408300
     45        1           0.013082521   -0.012876141   -0.018089492
     46        1           0.042093127   -0.021349075   -0.022971263
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.005823113   -0.000292462    0.002387317
     49        1          -0.001459193   -0.001013835    0.001062277
     50        1           0.000047041   -0.001324732    0.001517958
     51        6           0.011015205   -0.008506005    0.014471715
     52        1           0.013776618   -0.016173499    0.013135726
     53        1          -0.006516803    0.005786891   -0.006848703
     54        6          -0.000309714   -0.003907629    0.008296879
     55        1           0.000841959    0.004521611   -0.000889277
     56        1           0.002126686   -0.001400585    0.002108255
     57        6          -0.000321308    0.014942705   -0.004934807
     58        8           0.018278100    0.015010611   -0.027685984
     59        7          -0.003956622   -0.031159300    0.030878248
     60        1           0.003059404    0.008172357   -0.012753928
     61        1           0.001711457    0.008600938   -0.007069392
     62       30           0.001039275   -0.005490516    0.021499603
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.100859827 RMS     0.011938676

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.059238264 RMS     0.008939996
 Search for a local minimum.
 Step number   3 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 DE= -9.64D-02 DEPred=-1.28D-01 R= 7.50D-01
 TightC=F SS=  1.41D+00  RLast= 8.39D-01 DXNew= 8.4853D-01 2.5180D+00
 Trust test= 7.50D-01 RLast= 8.39D-01 DXMaxT set to 8.49D-01
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00237   0.00253   0.00286   0.00322   0.00333
     Eigenvalues ---    0.00349   0.00368   0.00403   0.00505   0.00758
     Eigenvalues ---    0.00766   0.00767   0.00887   0.00927   0.01019
     Eigenvalues ---    0.01293   0.01642   0.01664   0.01884   0.01966
     Eigenvalues ---    0.02130   0.02275   0.02310   0.02328   0.02342
     Eigenvalues ---    0.02358   0.02497   0.02530   0.02591   0.02726
     Eigenvalues ---    0.02736   0.02870   0.03266   0.03408   0.03848
     Eigenvalues ---    0.03861   0.03982   0.04083   0.04265   0.04538
     Eigenvalues ---    0.04594   0.04809   0.05023   0.05216   0.05296
     Eigenvalues ---    0.05425   0.05451   0.05481   0.05520   0.05566
     Eigenvalues ---    0.05568   0.05576   0.05586   0.05597   0.05693
     Eigenvalues ---    0.06002   0.06198   0.06794   0.07185   0.07974
     Eigenvalues ---    0.08041   0.08292   0.08510   0.08971   0.09014
     Eigenvalues ---    0.09249   0.09662   0.11247   0.11558   0.11974
     Eigenvalues ---    0.12187   0.12372   0.12548   0.12633   0.12975
     Eigenvalues ---    0.13038   0.14458   0.15203   0.15928   0.15985
     Eigenvalues ---    0.15996   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16286   0.16437   0.18665
     Eigenvalues ---    0.20913   0.21608   0.21793   0.21999   0.22052
     Eigenvalues ---    0.22478   0.22653   0.22702   0.22808   0.23421
     Eigenvalues ---    0.23775   0.24298   0.24503   0.24768   0.24946
     Eigenvalues ---    0.24969   0.25064   0.27909   0.28306   0.28327
     Eigenvalues ---    0.28521   0.28995   0.29119   0.29534   0.30061
     Eigenvalues ---    0.32505   0.32779   0.34924   0.36545   0.37165
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.39518   0.43453   0.43699   0.47054   0.47287
     Eigenvalues ---    0.47649   0.47675   0.47688   0.48431   0.50551
     Eigenvalues ---    0.51045   0.51933   0.58469   0.59616   0.59893
     Eigenvalues ---    0.62713   0.76454   0.77422   0.801951000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.00070716D-01 EMin= 2.36826381D-03
 Quartic linear search produced a step of  0.21027.
 Iteration  1 RMS(Cart)=  0.16772473 RMS(Int)=  0.02090430
 Iteration  2 RMS(Cart)=  0.07531647 RMS(Int)=  0.00353251
 Iteration  3 RMS(Cart)=  0.00650138 RMS(Int)=  0.00146946
 Iteration  4 RMS(Cart)=  0.00000071 RMS(Int)=  0.00146946
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440  -0.00187   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.01094   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735  -0.01454   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383  -0.00213   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114   0.00237   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690   0.00900   0.00000   0.00000   0.00000   3.25690
   X14       10.67112   0.00028   0.00000   0.00000   0.00000  10.67112
   Y14        1.10936   0.00055   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561   0.00351   0.00000   0.00000   0.00000   4.16561
   X47       -5.76903   0.01219   0.00000   0.00000   0.00000  -5.76903
   Y47       -3.52321  -0.01930   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750   0.02300   0.00000   0.00000   0.00000   6.28750
    R1        2.96662  -0.00708   0.01261  -0.01914  -0.00483   2.96179
    R2        2.04559  -0.01522   0.00511  -0.01485  -0.01027   2.03532
    R3        2.07593   0.00081   0.00944   0.00048   0.00943   2.08536
    R4        2.07413   0.00062   0.00914   0.00026   0.00956   2.08369
    R5        2.96102  -0.00050   0.00770  -0.01236  -0.00462   2.95640
    R6        2.07000  -0.00008   0.00844  -0.00067   0.00778   2.07778
    R7        2.06665  -0.00030   0.00783  -0.00146   0.00638   2.07303
    R8        2.94158   0.00254   0.00996  -0.00701   0.00286   2.94444
    R9        2.06895  -0.00030   0.00825  -0.00120   0.00707   2.07602
   R10        2.07214   0.00043   0.00884   0.00093   0.00978   2.08192
   R11        2.48451  -0.00212   0.02055   0.00325   0.02354   2.50805
   R12        2.44885  -0.00598   0.01142  -0.00761   0.00248   2.45133
   R13        4.39927  -0.01335  -0.02238  -0.11501  -0.13683   4.26244
   R14        4.75811  -0.01227  -0.01730  -0.11466  -0.13243   4.62568
   R15        2.97682  -0.00498   0.01375  -0.01759  -0.00370   2.97312
   R16        2.07459  -0.00030   0.00923  -0.00149   0.00765   2.08224
   R17        2.06684   0.00003   0.00789  -0.00017   0.00848   2.07532
   R18        2.06951  -0.00003   0.00836  -0.00045   0.00719   2.07670
   R19        2.85414  -0.00205   0.00509  -0.00765  -0.00261   2.85153
   R20        2.06162  -0.00026   0.00696  -0.00110   0.00586   2.06748
   R21        2.07062  -0.00032   0.00854  -0.00148   0.00705   2.07767
   R22        2.63464  -0.01157   0.01379  -0.01958  -0.00483   2.62981
   R23        2.65542  -0.00052   0.00773  -0.00194   0.00527   2.66069
   R24        2.67599  -0.00380   0.01383  -0.00393   0.01038   2.68637
   R25        2.05346   0.00162   0.00562   0.00513   0.01075   2.06421
   R26        2.59823  -0.00823   0.01762  -0.01787  -0.00102   2.59721
   R27        1.91774  -0.00161   0.00492  -0.00326   0.00166   1.91940
   R28        2.55427  -0.00525   0.01031  -0.00709   0.00323   2.55750
   R29        2.03625   0.00000   0.00251   0.00005   0.00257   2.03881
   R30        3.92217  -0.00413   0.00262  -0.02342  -0.02044   3.90173
   R31        2.97914   0.00037   0.01394  -0.01190   0.00160   2.98074
   R32        2.06940  -0.00056   0.00830  -0.00221   0.00722   2.07662
   R33        2.06811  -0.00011   0.00810  -0.00066   0.00785   2.07596
   R34        2.06816  -0.00005   0.00813  -0.00040   0.00643   2.07458
   R35        2.86432  -0.00156   0.00663  -0.00520   0.00238   2.86670
   R36        2.06873  -0.00018   0.00820  -0.00117   0.00703   2.07576
   R37        2.06871  -0.00036   0.00820  -0.00157   0.00663   2.07534
   R38        2.63018  -0.00935   0.01220  -0.01557  -0.00119   2.62899
   R39        2.65776  -0.00160   0.01059  -0.00400   0.00593   2.66369
   R40        2.65596  -0.00357   0.01106  -0.00366   0.00895   2.66491
   R41        2.03578   0.00008   0.00244   0.00045   0.00289   2.03867
   R42        2.60353  -0.00777   0.01886  -0.01647   0.00129   2.60483
   R43        1.91985  -0.00163   0.00530  -0.00324   0.00206   1.92191
   R44        2.55169  -0.00533   0.00914  -0.00815   0.00092   2.55261
   R45        2.03860  -0.00023   0.00292  -0.00069   0.00223   2.04083
   R46        3.77568   0.00250   0.00653   0.01510   0.02286   3.79854
   R47        1.93027  -0.01309  -0.06122  -0.07570  -0.13654   1.79373
   R48        2.20884  -0.05924  -0.07992  -0.31170  -0.39087   1.81797
   R49        3.65179   0.01942   0.02916   0.04965   0.07796   3.72974
   R50        2.07633  -0.00150   0.00992   0.00349   0.01266   2.08899
   R51        2.07630  -0.00009   0.00955  -0.00058   0.01008   2.08638
   R52        2.06973  -0.00004   0.00835  -0.00179   0.00451   2.07424
   R53        2.91035  -0.01485   0.00102  -0.01505  -0.01077   2.89958
   R54        2.06755  -0.02193   0.00950  -0.01952  -0.00999   2.05756
   R55        2.06669   0.00328   0.00769   0.00357   0.01129   2.07799
   R56        2.93386   0.00142   0.00355   0.00071   0.00649   2.94035
   R57        2.07730   0.00042   0.00977   0.00132   0.01110   2.08840
   R58        2.06818  -0.00184   0.00813  -0.00445   0.00369   2.07187
   R59        2.86340   0.00063  -0.00827   0.00179  -0.00664   2.85676
   R60        2.39915   0.01503   0.00395   0.02515   0.02996   2.42911
   R61        2.52343   0.01800  -0.04557   0.02775  -0.01781   2.50562
   R62        4.79855  -0.02113  -0.03404  -0.15920  -0.19201   4.60654
   R63        1.92644  -0.00383   0.00629  -0.01085  -0.00454   1.92190
   R64        1.92690  -0.00689   0.00649  -0.01398  -0.00748   1.91942
    A1        1.92690  -0.02308   0.00538  -0.05667  -0.05150   1.87540
    A2        1.93178   0.00669   0.00296   0.02188   0.02453   1.95631
    A3        1.93083   0.00364   0.00338   0.00911   0.01155   1.94238
    A4        1.89053   0.01011  -0.00492   0.02249   0.01860   1.90913
    A5        1.89809   0.00469  -0.00217   0.00378   0.00162   1.89972
    A6        1.88453  -0.00143  -0.00487   0.00074  -0.00425   1.88027
    A7        1.97608  -0.01549  -0.00030  -0.03159  -0.03240   1.94368
    A8        1.86640   0.00743   0.00261   0.01994   0.02249   1.88889
    A9        1.88057   0.00554   0.00555   0.02135   0.02758   1.90815
   A10        1.85298   0.00179   0.00123   0.00471   0.00633   1.85930
   A11        1.85888   0.00865   0.00111   0.02605   0.02753   1.88642
   A12        2.03263  -0.00945  -0.01046  -0.04425  -0.05485   1.97778
   A13        2.03530   0.00969   0.00547   0.01031   0.01486   2.05016
   A14        1.87997   0.00195   0.00634   0.01715   0.02269   1.90266
   A15        1.85612   0.00100   0.00195   0.01532   0.01800   1.87412
   A16        1.84561  -0.00331   0.00077   0.00183   0.00219   1.84780
   A17        1.82213  -0.00141  -0.00430   0.00330  -0.00139   1.82075
   A18        2.03209  -0.00795  -0.01049  -0.05130  -0.06185   1.97024
   A19        2.09109   0.00509   0.00125   0.00223   0.00487   2.09597
   A20        2.03125  -0.00428  -0.00289  -0.00263  -0.00475   2.02650
   A21        2.15995  -0.00094   0.00148  -0.00033  -0.00132   2.15862
   A22        1.87185  -0.00167  -0.01289  -0.00048  -0.01505   1.85680
   A23        1.85227  -0.00103  -0.00821  -0.02122  -0.03299   1.81928
   A24        1.95264   0.00240   0.00707   0.00485   0.01183   1.96447
   A25        1.92676   0.00072   0.00273   0.00000   0.00225   1.92901
   A26        1.93181   0.00124   0.00357   0.00276   0.00660   1.93840
   A27        1.87870  -0.00195  -0.00542  -0.00466  -0.01056   1.86814
   A28        1.88401  -0.00114  -0.00455   0.00033  -0.00383   1.88018
   A29        1.88768  -0.00152  -0.00384  -0.00376  -0.00764   1.88004
   A30        1.96474  -0.00054  -0.00635  -0.00269  -0.00924   1.95549
   A31        1.88670   0.00396   0.00723   0.01733   0.02534   1.91204
   A32        1.87827   0.00228   0.00583   0.01045   0.01565   1.89392
   A33        1.85240   0.00077   0.00147   0.00875   0.01030   1.86270
   A34        1.86536   0.00202   0.00373   0.01374   0.01757   1.88293
   A35        2.01884  -0.00871  -0.01285  -0.04861  -0.06142   1.95743
   A36        2.28967  -0.00256   0.00190  -0.00284   0.00038   2.29005
   A37        2.16001   0.00192   0.00134  -0.00582  -0.00600   2.15401
   A38        1.83350   0.00065  -0.00324   0.00863   0.00557   1.83907
   A39        1.90886  -0.00117   0.00622  -0.01457  -0.00896   1.89990
   A40        2.19488   0.00323  -0.00177   0.01781   0.01617   2.21105
   A41        2.17932  -0.00198  -0.00448  -0.00279  -0.00713   2.17219
   A42        1.90644   0.00043   0.00023   0.00215   0.00238   1.90882
   A43        2.18420   0.00031  -0.00072   0.00331   0.00256   2.18676
   A44        2.19251  -0.00072   0.00049  -0.00536  -0.00490   2.18761
   A45        1.91393  -0.00219   0.00329  -0.01074  -0.00698   1.90695
   A46        2.17821  -0.00007  -0.00286  -0.00084  -0.00400   2.17421
   A47        2.19105   0.00226  -0.00043   0.01160   0.01088   2.20193
   A48        1.86197   0.00233  -0.00650   0.01473   0.00805   1.87002
   A49        2.14958  -0.00580   0.00572  -0.00669   0.00194   2.15152
   A50        2.26999   0.00368   0.00064  -0.00665  -0.00896   2.26103
   A51        1.94565   0.00212   0.00588   0.00410   0.00943   1.95508
   A52        1.93056   0.00094   0.00332   0.00049   0.00368   1.93424
   A53        1.92629   0.00075   0.00258  -0.00017   0.00322   1.92951
   A54        1.88520  -0.00122  -0.00427  -0.00017  -0.00553   1.87967
   A55        1.88562  -0.00143  -0.00421  -0.00182  -0.00597   1.87965
   A56        1.88874  -0.00135  -0.00365  -0.00267  -0.00574   1.88300
   A57        1.94281  -0.00169  -0.00531   0.00924   0.00653   1.94933
   A58        1.87564   0.00398   0.00400   0.01529   0.01917   1.89481
   A59        1.88529   0.00192   0.00626   0.00292   0.00752   1.89281
   A60        1.86788   0.00190   0.00304   0.01068   0.01283   1.88071
   A61        1.87188   0.00235   0.00385   0.00928   0.01239   1.88428
   A62        2.02136  -0.00857  -0.01241  -0.04652  -0.05850   1.96286
   A63        2.28739  -0.00117   0.00024   0.00364   0.00721   2.29460
   A64        2.17196   0.00101   0.00449  -0.00890  -0.00762   2.16433
   A65        1.82382   0.00016  -0.00471   0.00526   0.00042   1.82424
   A66        1.91726  -0.00038   0.00759  -0.00766  -0.00091   1.91635
   A67        2.21291   0.00338   0.00149   0.01687   0.01871   2.23162
   A68        2.15282  -0.00296  -0.00911  -0.00885  -0.01762   2.13519
   A69        1.91183   0.00012   0.00020  -0.00002   0.00051   1.91234
   A70        2.18416   0.00066  -0.00024   0.00509   0.00462   2.18878
   A71        2.18713  -0.00075   0.00003  -0.00487  -0.00507   2.18207
   A72        1.90322  -0.00059   0.00191  -0.00277   0.00005   1.90327
   A73        2.18571  -0.00096  -0.00181  -0.00548  -0.00774   2.17797
   A74        2.19425   0.00155  -0.00010   0.00825   0.00770   2.20195
   A75        1.86849   0.00077  -0.00501   0.00566   0.00008   1.86857
   A76        2.07489  -0.00730  -0.00082  -0.01272  -0.00960   2.06529
   A77        2.29398   0.00626   0.00720   0.00486   0.00851   2.30249
   A78        1.46553   0.01332   0.01889   0.08827   0.10943   1.57496
   A79        1.93884   0.01777   0.00552   0.07238   0.07782   2.01665
   A80        1.86059   0.00049  -0.00456  -0.02289  -0.03801   1.82258
   A81        2.55120  -0.01726  -0.00804  -0.07629  -0.08225   2.46895
   A82        2.61529   0.00984   0.01057   0.02470   0.03627   2.65156
   A83        1.89039  -0.00272  -0.00371  -0.00907  -0.01342   1.87697
   A84        1.88738  -0.00473  -0.00378  -0.01531  -0.01719   1.87020
   A85        1.93958   0.00676   0.00474   0.02236   0.02627   1.96585
   A86        1.89497  -0.00190  -0.00264  -0.00754  -0.00950   1.88547
   A87        1.93308   0.00170   0.00429   0.01355   0.01598   1.94906
   A88        1.91719   0.00051   0.00085  -0.00533  -0.00433   1.91287
   A89        1.91290  -0.02035   0.00348  -0.03672  -0.03257   1.88033
   A90        1.86772  -0.01225  -0.00690  -0.00516  -0.01541   1.85231
   A91        2.00611   0.05816   0.01040   0.09776   0.11196   2.11808
   A92        1.92830   0.00846   0.00266  -0.00469  -0.00259   1.92571
   A93        1.88673  -0.02335  -0.00123  -0.05109  -0.05283   1.83390
   A94        1.86134  -0.01024  -0.00855   0.00018  -0.01089   1.85044
   A95        1.90901   0.00327  -0.00168   0.03346   0.03278   1.94179
   A96        1.90722  -0.01807   0.00184  -0.04920  -0.04667   1.86054
   A97        1.94078   0.03161   0.00209   0.04299   0.04114   1.98193
   A98        1.92019   0.00203   0.00192  -0.01285  -0.01109   1.90910
   A99        1.89180  -0.00960  -0.00318  -0.00272  -0.00679   1.88500
   A100       1.89479  -0.00921  -0.00097  -0.01190  -0.01096   1.88383
   A101       2.12105   0.00166   0.00319   0.00685   0.01379   2.13484
   A102       2.05279   0.00658  -0.00754   0.00079  -0.00870   2.04409
   A103       2.10908  -0.00817   0.00430  -0.00756  -0.00516   2.10392
   A104       2.29946   0.02393  -0.00304   0.06409   0.06935   2.36880
   A105       2.19640  -0.01345  -0.02549  -0.05039  -0.07592   2.12048
   A106       2.14762  -0.00186  -0.00968  -0.00499  -0.01471   2.13291
   A107       1.93907   0.01530   0.03515   0.05525   0.09036   2.02943
   A108       1.81213   0.00401   0.00132   0.01219   0.01104   1.82317
   A109       1.72672  -0.01210   0.00415  -0.03118  -0.02637   1.70035
   A110       1.97426   0.01212  -0.00469   0.03787   0.03611   2.01037
   A111       2.24345   0.00557   0.00384   0.01067   0.01478   2.25823
   A112       1.78039  -0.00859  -0.00554  -0.00907  -0.01094   1.76945
   A113       1.92622   0.00229   0.00040  -0.00992  -0.01405   1.91217
    D1       -0.01270   0.00729  -0.00437   0.03264   0.02853   0.01583
    D2        2.02193   0.00558  -0.00140   0.03347   0.03197   2.05391
    D3       -2.06368   0.00205  -0.00910   0.00504  -0.00387  -2.06755
    D4       -2.10580   0.00534  -0.00355   0.02721   0.02368  -2.08211
    D5       -0.07116   0.00363  -0.00058   0.02804   0.02712  -0.04404
    D6        2.12641   0.00010  -0.00828  -0.00039  -0.00872   2.11769
    D7        2.08924   0.00042  -0.00155   0.00620   0.00480   2.09404
    D8       -2.15931  -0.00129   0.00143   0.00702   0.00824  -2.15107
    D9        0.03826  -0.00482  -0.00627  -0.02140  -0.02760   0.01066
   D10       -0.94854  -0.00058  -0.00892  -0.00973  -0.01892  -0.96747
   D11        1.12141   0.00279  -0.00025   0.01196   0.01145   1.13286
   D12       -2.97146  -0.00502  -0.00795  -0.03047  -0.03896  -3.01042
   D13       -2.99108  -0.00231  -0.01270  -0.01977  -0.03242  -3.02350
   D14       -0.92112   0.00106  -0.00403   0.00192  -0.00205  -0.92317
   D15        1.26919  -0.00676  -0.01173  -0.04050  -0.05245   1.21674
   D16        1.11506   0.00303  -0.00161   0.01539   0.01373   1.12879
   D17       -3.09817   0.00640   0.00706   0.03709   0.04410  -3.05407
   D18       -0.90785  -0.00141  -0.00064  -0.00534  -0.00631  -0.91416
   D19       -0.44455  -0.00199   0.00095  -0.01301  -0.01294  -0.45748
   D20        2.74089   0.00130   0.00657   0.00488   0.01018   2.75107
   D21       -2.53303  -0.00795  -0.01068  -0.04250  -0.05330  -2.58633
   D22        0.65240  -0.00466  -0.00506  -0.02460  -0.03018   0.62222
   D23        1.59716   0.00353   0.00342   0.01393   0.01696   1.61412
   D24       -1.50059   0.00682   0.00904   0.03182   0.04008  -1.46051
   D25        2.85790   0.01262   0.01357   0.07598   0.08748   2.94538
   D26       -0.33093   0.00900   0.00747   0.05665   0.06246  -0.26848
   D27       -2.85500  -0.01057  -0.01172  -0.06579  -0.07684  -2.93185
   D28        0.33235  -0.00729  -0.00585  -0.04719  -0.05297   0.27938
   D29        0.12725  -0.01101  -0.00835  -0.07222  -0.08030   0.04695
   D30       -0.15754   0.00067   0.00264  -0.00319   0.00045  -0.15709
   D31       -0.00040  -0.00044  -0.00001  -0.00333  -0.00427  -0.00467
   D32        2.03993   0.00269   0.00285   0.01681   0.01916   2.05909
   D33       -2.05130  -0.00405  -0.00476  -0.02525  -0.03049  -2.08179
   D34       -2.09218  -0.00005   0.00045  -0.00065  -0.00027  -2.09244
   D35       -0.05184   0.00308   0.00331   0.01950   0.02316  -0.02868
   D36        2.14011  -0.00366  -0.00431  -0.02257  -0.02648   2.11362
   D37        2.10154   0.00059   0.00122   0.00226   0.00356   2.10510
   D38       -2.14131   0.00372   0.00408   0.02241   0.02699  -2.11432
   D39        0.05064  -0.00303  -0.00353  -0.01966  -0.02266   0.02798
   D40        2.39036   0.00130  -0.00098   0.00681   0.00705   2.39741
   D41       -0.75422  -0.00042  -0.00022  -0.00355  -0.00277  -0.75700
   D42        0.32972  -0.00369  -0.00727  -0.01823  -0.02514   0.30458
   D43       -2.81486  -0.00542  -0.00650  -0.02859  -0.03497  -2.84983
   D44       -1.83430   0.00506   0.00502   0.02673   0.03211  -1.80219
   D45        1.30430   0.00333   0.00578   0.01637   0.02229   1.32659
   D46       -3.13643  -0.00465   0.00385  -0.02446  -0.02130   3.12545
   D47       -0.01111   0.00054  -0.00033   0.00517   0.00507  -0.00604
   D48        0.00774  -0.00317   0.00318  -0.01553  -0.01278  -0.00505
   D49        3.13306   0.00202  -0.00100   0.01411   0.01358  -3.13654
   D50       -3.13996   0.00306  -0.00337   0.01657   0.01373  -3.12623
   D51        0.01015   0.00104  -0.00129   0.00496   0.00389   0.01404
   D52       -0.00070   0.00171  -0.00276   0.00849   0.00606   0.00537
   D53       -3.13377  -0.00031  -0.00068  -0.00312  -0.00377  -3.13755
   D54       -0.01203   0.00348  -0.00251   0.01694   0.01501   0.00298
   D55        3.07368   0.00735  -0.00513   0.04057   0.03661   3.11029
   D56       -3.13754  -0.00172   0.00163  -0.01261  -0.01090   3.13475
   D57       -0.05183   0.00216  -0.00099   0.01102   0.01069  -0.04113
   D58       -0.00694   0.00044   0.00122   0.00194   0.00326  -0.00368
   D59        3.13613  -0.00248   0.00227  -0.01459  -0.01265   3.12348
   D60        3.12608   0.00248  -0.00086   0.01368   0.01315   3.13924
   D61       -0.01403  -0.00045   0.00018  -0.00286  -0.00276  -0.01679
   D62        0.01150  -0.00237   0.00074  -0.01137  -0.01106   0.00044
   D63       -3.06897  -0.00619   0.00346  -0.03729  -0.03501  -3.10398
   D64       -3.13158   0.00058  -0.00031   0.00530   0.00516  -3.12643
   D65        0.07114  -0.00324   0.00241  -0.02062  -0.01879   0.05234
   D66        3.06096  -0.00264   0.01035  -0.03058  -0.02233   3.03863
   D67        0.73111  -0.00479   0.00359  -0.03284  -0.03093   0.70018
   D68       -1.30659  -0.00543   0.00259  -0.01882  -0.01334  -1.31993
   D69       -0.15059   0.00205   0.00693  -0.00028   0.00514  -0.14545
   D70       -2.48044  -0.00010   0.00017  -0.00254  -0.00347  -2.48391
   D71        1.76505  -0.00075  -0.00083   0.01148   0.01412   1.77917
   D72       -0.00452   0.00003  -0.00095   0.00157   0.00168  -0.00284
   D73       -2.04453  -0.00370  -0.00416  -0.02554  -0.02953  -2.07406
   D74        2.04616   0.00309   0.00460   0.01988   0.02535   2.07150
   D75        2.09340   0.00053  -0.00034   0.00441   0.00351   2.09690
   D76        0.05339  -0.00320  -0.00354  -0.02270  -0.02771   0.02568
   D77       -2.13911   0.00359   0.00522   0.02272   0.02717  -2.11194
   D78       -2.10010  -0.00006  -0.00113   0.00128   0.00080  -2.09930
   D79        2.14308  -0.00379  -0.00434  -0.02582  -0.03042   2.11266
   D80       -0.04942   0.00300   0.00442   0.01960   0.02446  -0.02496
   D81       -0.53322  -0.00140   0.00228  -0.01465  -0.01357  -0.54679
   D82        2.60062  -0.00142   0.00463  -0.01534  -0.01207   2.58855
   D83        1.51152   0.00359   0.00607   0.01514   0.02129   1.53281
   D84       -1.63783   0.00358   0.00843   0.01445   0.02280  -1.61503
   D85       -2.59200  -0.00420  -0.00474  -0.02897  -0.03419  -2.62619
   D86        0.54183  -0.00421  -0.00239  -0.02966  -0.03268   0.50915
   D87       -3.13169  -0.00362   0.00492  -0.02497  -0.02034   3.13115
   D88       -0.01154  -0.00115  -0.00018  -0.00668  -0.00667  -0.01821
   D89        0.01650  -0.00361   0.00284  -0.02432  -0.02159  -0.00509
   D90        3.13666  -0.00114  -0.00225  -0.00604  -0.00792   3.12873
   D91        3.13144   0.00326  -0.00448   0.02360   0.01957  -3.13217
   D92        0.00169   0.00081  -0.00147   0.00672   0.00540   0.00709
   D93       -0.01619   0.00324  -0.00262   0.02307   0.02077   0.00458
   D94        3.13724   0.00079   0.00039   0.00619   0.00660  -3.13934
   D95       -0.01099   0.00267  -0.00204   0.01687   0.01480   0.00381
   D96       -2.86807   0.00214  -0.00740   0.02217   0.01597  -2.85210
   D97       -3.13202   0.00021   0.00286  -0.00104   0.00151  -3.13052
   D98        0.29408  -0.00032  -0.00250   0.00426   0.00268   0.29676
   D99        0.01006  -0.00173   0.00149  -0.01368  -0.01246  -0.00240
   D100      -3.12760  -0.00268   0.00255  -0.01633  -0.01376  -3.14135
   D101       3.13979   0.00073  -0.00153   0.00332   0.00173   3.14152
   D102       0.00214  -0.00022  -0.00047   0.00067   0.00043   0.00257
   D103       0.00048  -0.00056   0.00032  -0.00182  -0.00131  -0.00082
   D104       2.80807  -0.00325   0.00422  -0.01204  -0.00720   2.80087
   D105       3.13811   0.00038  -0.00075   0.00081  -0.00003   3.13808
   D106      -0.33749  -0.00230   0.00315  -0.00941  -0.00592  -0.34341
   D107       0.98602   0.00465   0.00094  -0.00089   0.00046   0.98648
   D108       2.96891  -0.00518   0.01023  -0.02666  -0.01714   2.95178
   D109      -1.06923  -0.00674   0.00781  -0.04330  -0.03892  -1.10816
   D110      -1.78952   0.00598  -0.00290   0.00704   0.00492  -1.78461
   D111       0.19337  -0.00385   0.00639  -0.01873  -0.01268   0.18069
   D112       2.43841  -0.00541   0.00397  -0.03537  -0.03447   2.40395
   D113      -0.01065  -0.00027  -0.00195   0.00499   0.00302  -0.00763
   D114       1.83065   0.00514  -0.00065   0.01300   0.01434   1.84499
   D115       0.02619   0.00575   0.00460   0.03431   0.04065   0.06684
   D116      -1.89794  -0.01651  -0.00666  -0.06589  -0.06869  -1.96663
   D117      -2.07465  -0.01091  -0.00732  -0.04529  -0.05453  -2.12918
   D118       2.18822  -0.00799  -0.01499  -0.03832  -0.05259   2.13563
   D119      -0.00060  -0.00247  -0.01037  -0.02208  -0.03220  -0.03280
   D120      -0.50638   0.00938   0.01356   0.06559   0.07606  -0.43033
   D121      -2.52670   0.01230   0.00589   0.07256   0.07800  -2.44870
   D122       1.56766   0.01782   0.01051   0.08880   0.09839   1.66605
   D123       3.12481  -0.00274  -0.00242  -0.01149  -0.01323   3.11158
   D124       1.03340   0.00563  -0.00358   0.01760   0.01550   1.04890
   D125      -1.02974  -0.00776   0.00542  -0.03739  -0.03048  -1.06022
   D126      -1.05624  -0.00053  -0.00121   0.00106  -0.00109  -1.05733
   D127       3.13553   0.00784  -0.00237   0.03015   0.02765  -3.12001
   D128       1.07240  -0.00554   0.00663  -0.02484  -0.01834   1.05406
   D129       1.03695  -0.00147  -0.00126  -0.00315  -0.00560   1.03135
   D130      -1.05447   0.00690  -0.00242   0.02594   0.02313  -1.03133
   D131      -3.11760  -0.00649   0.00658  -0.02905  -0.02285  -3.14045
   D132      -0.60399  -0.00159  -0.00409  -0.01679  -0.02158  -0.62557
   D133      -2.70700   0.00502  -0.00655   0.00865   0.00131  -2.70569
   D134       1.48482   0.00839  -0.00781   0.02839   0.02062   1.50544
   D135       1.53875  -0.00584   0.00625  -0.03626  -0.03071   1.50803
   D136      -0.56426   0.00076   0.00379  -0.01082  -0.00782  -0.57209
   D137      -2.65563   0.00413   0.00253   0.00892   0.01149  -2.64414
   D138      -2.67071  -0.01359   0.00398  -0.06829  -0.06488  -2.73559
   D139       1.50947  -0.00698   0.00152  -0.04286  -0.04199   1.46748
   D140      -0.58190  -0.00361   0.00026  -0.02311  -0.02268  -0.60458
   D141       1.97325  -0.01831   0.01269  -0.12361  -0.11296   1.86029
   D142      -1.14414  -0.02142   0.01786  -0.12737  -0.10968  -1.25382
   D143      -2.21092  -0.00112   0.00986  -0.05776  -0.04976  -2.26068
   D144       0.95488  -0.00424   0.01503  -0.06152  -0.04648   0.90840
   D145      -0.12549  -0.00946   0.00976  -0.08154  -0.07285  -0.19834
   D146       3.04031  -0.01257   0.01492  -0.08530  -0.06958   2.97073
   D147       0.22781  -0.03991   0.01111  -0.18363  -0.16809   0.05972
   D148      -2.93877  -0.03649   0.00579  -0.17963  -0.17151  -3.11028
   D149       3.12359   0.00058  -0.00352  -0.00729  -0.01167   3.11191
   D150      -0.00231   0.00146  -0.00039   0.00398   0.00271   0.00039
   D151       0.00603  -0.00265   0.00161  -0.01123  -0.00874  -0.00271
   D152      -3.11987  -0.00177   0.00473   0.00004   0.00564  -3.11423
   D153       0.03321  -0.02114   0.01879  -0.10168  -0.07841  -0.04520
   D154       1.96851  -0.01640   0.01528  -0.07769  -0.05728   1.91123
   D155      -1.88297  -0.01439   0.01605  -0.07864  -0.05726  -1.94023
         Item               Value     Threshold  Converged?
 Maximum Force            0.059052     0.000450     NO 
 RMS     Force            0.008847     0.000300     NO 
 Maximum Displacement     1.147816     0.001800     NO 
 RMS     Displacement     0.233338     0.001200     NO 
 Predicted change in Energy=-7.895938D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.534803    0.367454    0.895197
      2          6           0       -5.527152    0.318076   -0.316940
      3          6           0       -5.120651   -0.792193   -1.341435
      4          6           0       -3.675169   -0.740926   -1.920854
      5          8           0       -3.025935    0.414671   -1.988318
      6          8           0       -3.206893   -1.857388   -2.386610
      7          6           0       -1.812427    4.721272    1.671506
      8          6           0       -1.909502    4.015375    0.268802
      9          6           0       -0.796839    3.018000    0.058564
     10          6           0       -0.804998    1.735754   -0.482210
     11          7           0        0.545488    3.270309    0.400472
     12          6           0        1.313052    2.179527    0.068842
     13          7           0        0.521333    1.224297   -0.471834
     14          6           0        5.563035    1.012346    2.165696
     15          6           0        6.107434    0.201926    0.926808
     16          6           0        4.993648   -0.168053   -0.034370
     17          6           0        3.648322   -0.450694    0.179283
     18          7           0        5.162982   -0.288305   -1.428551
     19          6           0        3.960139   -0.623195   -2.012540
     20          7           0        3.017240   -0.727945   -1.050986
     21          1           0       -3.779974   -0.381839    0.725430
     22          1           0       -5.041402    0.166210    1.854688
     23          1           0       -4.046935    1.353204    0.973305
     24          1           0       -6.521514    0.043631    0.063656
     25          1           0       -5.512740    1.283562   -0.837555
     26          1           0       -5.216951   -1.775330   -0.860762
     27          1           0       -5.771777   -0.680711   -2.223112
     28          1           0       -0.954139    4.366722    2.264601
     29          1           0       -2.715960    4.525676    2.264333
     30          1           0       -1.714960    5.810167    1.559760
     31          1           0       -2.848572    3.457808    0.203719
     32          1           0       -1.827720    4.782544   -0.514504
     33          1           0       -1.672818    1.195264   -0.866851
     34          1           0        0.892172    4.125540    0.824782
     35          1           0        2.380744    2.116383    0.210469
     36          1           0        4.476464    1.167270    2.111407
     37          1           0        5.778410    0.482944    3.103866
     38          1           0        6.038719    2.000314    2.219148
     39          1           0        6.559745   -0.730705    1.290394
     40          1           0        6.825162    0.833596    0.386477
     41          1           0        3.118062   -0.475963    1.118452
     42          1           0        6.036437   -0.148100   -1.930320
     43          1           0        3.810703   -0.776808   -3.071024
     44          8           0       -0.186094   -0.714649   -2.697027
     45          1           0       -0.820062   -1.420981   -2.709621
     46          1           0       -0.883536   -0.087076   -2.484350
     47          6           0       -2.953648   -1.938011    3.476273
     48          1           0       -2.830633   -3.036398    3.455676
     49          1           0       -2.668322   -1.590042    4.484474
     50          1           0       -4.021866   -1.729161    3.334474
     51          6           0       -2.141571   -1.232226    2.382307
     52          1           0       -2.343950   -0.164889    2.455475
     53          1           0       -2.511525   -1.626551    1.424804
     54          6           0       -0.590951   -1.347003    2.323673
     55          1           0       -0.152719   -1.376095    3.337789
     56          1           0       -0.230549   -0.455513    1.796966
     57          6           0       -0.103231   -2.562636    1.568885
     58          8           0        0.419408   -2.480164    0.397400
     59          7           0       -0.264403   -3.741807    2.153382
     60          1           0        0.016082   -4.605021    1.694543
     61          1           0       -0.695527   -3.838244    3.067990
     62         30           0        1.009365   -0.671859   -1.127148
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1808557      0.0936766      0.0860052
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2895.0248626108 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19525 LenP2D=   72857.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.76D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999409   -0.031186   -0.006951   -0.012649 Ang=  -3.94 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.36113064     A.U. after   13 cycles
            NFock= 13  Conv=0.60D-08     -V/T= 1.9699
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19525 LenP2D=   72857.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.015744841   -0.009851707   -0.000138359
      3        6           0.008138908    0.012525034    0.002657985
      4        6           0.005595611    0.002807055   -0.008086719
      5        8           0.004487338   -0.015584531    0.008079879
      6        8           0.010822606    0.010328346    0.008920444
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.012980555   -0.002376418    0.012052974
      9        6           0.002173709   -0.006919440   -0.002583476
     10        6           0.004612321    0.006204481    0.005969066
     11        7           0.003549270   -0.004603012   -0.003061206
     12        6          -0.007344272    0.003113910   -0.000789871
     13        7          -0.005442260    0.001057501    0.004736140
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.017322151    0.006130819    0.002131724
     16        6          -0.004323431   -0.000527610   -0.003165869
     17        6           0.006301797    0.000563818   -0.003095962
     18        7          -0.005779534   -0.001986194   -0.001127438
     19        6           0.003370897    0.000066483    0.009092474
     20        7           0.007788664    0.001883121   -0.000904443
     21        1           0.005991508   -0.003013426    0.001570152
     22        1           0.001717912    0.000233672   -0.002868696
     23        1          -0.000369344   -0.003406998   -0.000077888
     24        1          -0.001452887    0.008516897   -0.005155381
     25        1          -0.007487190   -0.000680733    0.002207874
     26        1          -0.005298530   -0.000120943   -0.007507546
     27        1          -0.003148384   -0.009206096    0.002689088
     28        1          -0.002878007    0.000764403   -0.000880882
     29        1           0.002226760    0.000990792   -0.000830289
     30        1          -0.000928250   -0.002056975    0.000809653
     31        1          -0.000142116    0.005588038   -0.006740281
     32        1          -0.008325881   -0.002978963   -0.001497322
     33        1           0.000381166   -0.000373219   -0.002827781
     34        1          -0.000815722   -0.001704968   -0.001709050
     35        1          -0.000934151    0.000451973    0.000034689
     36        1           0.002759696   -0.000226185    0.000302648
     37        1          -0.000209688    0.001901662   -0.001910340
     38        1          -0.001009084   -0.001898819    0.000361602
     39        1           0.007119479    0.003917253   -0.003330480
     40        1           0.004389656   -0.007375207    0.002184177
     41        1          -0.000297775   -0.001143056   -0.001401806
     42        1          -0.002233327   -0.000696160    0.001302595
     43        1           0.000477368    0.000583744    0.000961814
     44        8           0.017424571    0.000205503    0.018387317
     45        1          -0.027786484   -0.057706092   -0.021260192
     46        1          -0.024424033    0.054303104   -0.004396245
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.001392405    0.003447616   -0.000176380
     49        1          -0.001883003   -0.000876857   -0.002567120
     50        1           0.001897566   -0.000302705   -0.000038520
     51        6          -0.001708968   -0.005857758   -0.007746665
     52        1          -0.004313333    0.002597233   -0.004363768
     53        1           0.000267054    0.008601471    0.000366624
     54        6           0.003254500   -0.001017339    0.011576600
     55        1          -0.001546484    0.004111825   -0.002400546
     56        1           0.002803332   -0.002491561    0.002320415
     57        6           0.003166064    0.022343721   -0.015061676
     58        8           0.008860420    0.017647941   -0.012470725
     59        7          -0.004845133   -0.032801170    0.014838301
     60        1           0.000147748    0.003516992   -0.002600025
     61        1           0.001011073    0.002821334   -0.002722056
     62       30          -0.001923886   -0.009340057    0.016633379
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.057706092 RMS     0.009148018

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.047885506 RMS     0.005198422
 Search for a local minimum.
 Step number   4 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    3    4
 DE= -5.58D-02 DEPred=-7.90D-02 R= 7.06D-01
 TightC=F SS=  1.41D+00  RLast= 7.66D-01 DXNew= 1.4270D+00 2.2982D+00
 Trust test= 7.06D-01 RLast= 7.66D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00237   0.00247   0.00285   0.00322   0.00333
     Eigenvalues ---    0.00353   0.00365   0.00474   0.00549   0.00766
     Eigenvalues ---    0.00769   0.00775   0.00878   0.00917   0.01013
     Eigenvalues ---    0.01281   0.01644   0.01666   0.01846   0.01970
     Eigenvalues ---    0.02066   0.02290   0.02312   0.02330   0.02350
     Eigenvalues ---    0.02360   0.02497   0.02530   0.02597   0.02726
     Eigenvalues ---    0.02736   0.02845   0.02961   0.03285   0.03701
     Eigenvalues ---    0.03850   0.03902   0.03973   0.04067   0.04395
     Eigenvalues ---    0.04477   0.04670   0.04922   0.05165   0.05227
     Eigenvalues ---    0.05273   0.05320   0.05366   0.05404   0.05443
     Eigenvalues ---    0.05525   0.05527   0.05549   0.05569   0.05770
     Eigenvalues ---    0.06011   0.06280   0.06986   0.07425   0.07850
     Eigenvalues ---    0.08544   0.09053   0.09162   0.09323   0.09333
     Eigenvalues ---    0.09568   0.09916   0.11467   0.11781   0.11933
     Eigenvalues ---    0.12633   0.12695   0.12740   0.13027   0.13085
     Eigenvalues ---    0.13860   0.15206   0.15694   0.15948   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16198   0.16337   0.18556   0.18737
     Eigenvalues ---    0.20823   0.21726   0.21797   0.21873   0.22342
     Eigenvalues ---    0.22356   0.22668   0.22782   0.23342   0.23472
     Eigenvalues ---    0.23971   0.24456   0.24512   0.24937   0.24959
     Eigenvalues ---    0.25031   0.27750   0.28085   0.28317   0.28505
     Eigenvalues ---    0.28994   0.29102   0.29226   0.29582   0.30342
     Eigenvalues ---    0.32523   0.32788   0.34804   0.36710   0.37186
     Eigenvalues ---    0.37226   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37291
     Eigenvalues ---    0.39515   0.43445   0.43733   0.47062   0.47381
     Eigenvalues ---    0.47614   0.47688   0.47688   0.47990   0.49592
     Eigenvalues ---    0.50751   0.51117   0.58476   0.59573   0.59846
     Eigenvalues ---    0.63219   0.76513   0.77241   0.798661000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.65778966D-02 EMin= 2.36825914D-03
 Quartic linear search produced a step of  0.00921.
 Iteration  1 RMS(Cart)=  0.11458130 RMS(Int)=  0.00603198
 Iteration  2 RMS(Cart)=  0.01365002 RMS(Int)=  0.00042379
 Iteration  3 RMS(Cart)=  0.00006011 RMS(Int)=  0.00042311
 New curvilinear step failed, DQL= 1.16D-07 SP=-3.61D-01.
 ITry= 1 IFail=1 DXMaxC= 5.33D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10506869 RMS(Int)=  0.00410112
 Iteration  2 RMS(Cart)=  0.00901356 RMS(Int)=  0.00034455
 Iteration  3 RMS(Cart)=  0.00003216 RMS(Int)=  0.00034434
 New curvilinear step failed, DQL= 4.61D-08 SP=-3.59D-01.
 ITry= 2 IFail=1 DXMaxC= 4.80D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09566043 RMS(Int)=  0.00246249
 Iteration  2 RMS(Cart)=  0.00491918 RMS(Int)=  0.00027399
 Iteration  3 RMS(Cart)=  0.00001488 RMS(Int)=  0.00027394
 New curvilinear step failed, DQL= 1.03D-05 SP=-5.53D-04.
 ITry= 3 IFail=1 DXMaxC= 4.28D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08528706 RMS(Int)=  0.00161899
 Iteration  2 RMS(Cart)=  0.00313949 RMS(Int)=  0.00021190
 Iteration  3 RMS(Cart)=  0.00000408 RMS(Int)=  0.00021190
 New curvilinear step failed, DQL= 3.12D-05 SP=-5.05D-05.
 ITry= 4 IFail=1 DXMaxC= 3.75D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07326303 RMS(Int)=  0.00120053
 Iteration  2 RMS(Cart)=  0.00232042 RMS(Int)=  0.00015819
 Iteration  3 RMS(Cart)=  0.00000158 RMS(Int)=  0.00015819
 Iteration  4 RMS(Cart)=  0.00000339 RMS(Int)=  0.00015820
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00015820
 ITry= 5 IFail=0 DXMaxC= 3.22D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00832   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106  -0.00529   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735  -0.00174   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00138   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114  -0.00095   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690   0.00105   0.00000   0.00000   0.00000   3.25690
   X14       10.67112  -0.00121   0.00000   0.00000   0.00000  10.67112
   Y14        1.10936   0.00238   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561   0.00172   0.00000   0.00000   0.00000   4.16561
   X47       -5.76903  -0.00459   0.00000   0.00000   0.00000  -5.76903
   Y47       -3.52321   0.00395   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750  -0.00634   0.00000   0.00000   0.00000   6.28750
    R1        2.96179  -0.00030  -0.00004  -0.00049  -0.00036   2.96143
    R2        2.03532   0.00589  -0.00009   0.01036   0.00628   2.04160
    R3        2.08536  -0.00333   0.00009  -0.00721  -0.00435   2.08101
    R4        2.08369  -0.00313   0.00009  -0.00666  -0.00393   2.07976
    R5        2.95640  -0.00520  -0.00004  -0.01572  -0.00933   2.94706
    R6        2.07778  -0.00207   0.00007  -0.00455  -0.00266   2.07512
    R7        2.07303  -0.00215   0.00006  -0.00478  -0.00281   2.07022
    R8        2.94444  -0.00690   0.00003  -0.02102  -0.01245   2.93199
    R9        2.07602  -0.00219   0.00007  -0.00485  -0.00284   2.07317
   R10        2.08192  -0.00183   0.00009  -0.00387  -0.00223   2.07968
   R11        2.50805  -0.01142   0.00022  -0.01552  -0.00912   2.49893
   R12        2.45133  -0.00677   0.00002  -0.00949  -0.00546   2.44587
   R13        4.26244  -0.01495  -0.00126  -0.25247  -0.15286   4.10958
   R14        4.62568  -0.01278  -0.00122  -0.19841  -0.12003   4.50565
   R15        2.97312  -0.00172  -0.00003  -0.00363  -0.00239   2.97072
   R16        2.08224  -0.00293   0.00007  -0.00647  -0.00386   2.07838
   R17        2.07532  -0.00245   0.00008  -0.00516  -0.00292   2.07240
   R18        2.07670  -0.00223   0.00007  -0.00500  -0.00288   2.07383
   R19        2.85153  -0.00019  -0.00002  -0.00016  -0.00024   2.85129
   R20        2.06748  -0.00184   0.00005  -0.00408  -0.00240   2.06508
   R21        2.07767  -0.00214   0.00006  -0.00477  -0.00280   2.07488
   R22        2.62981  -0.00633  -0.00004  -0.01200  -0.00728   2.62254
   R23        2.66069  -0.00356   0.00005  -0.00724  -0.00433   2.65637
   R24        2.68637  -0.00499   0.00010  -0.00917  -0.00544   2.68093
   R25        2.06421   0.00091   0.00010   0.00240   0.00154   2.06575
   R26        2.59721  -0.00914  -0.00001  -0.01771  -0.01071   2.58650
   R27        1.91940  -0.00245   0.00002  -0.00497  -0.00297   1.91643
   R28        2.55750  -0.00494   0.00003  -0.00917  -0.00549   2.55201
   R29        2.03881  -0.00097   0.00002  -0.00209  -0.00123   2.03758
   R30        3.90173  -0.00078  -0.00019  -0.00066  -0.00070   3.90104
   R31        2.98074  -0.00459   0.00001  -0.01164  -0.00692   2.97381
   R32        2.07662  -0.00276   0.00007  -0.00595  -0.00337   2.07325
   R33        2.07596  -0.00262   0.00007  -0.00566  -0.00332   2.07264
   R34        2.07458  -0.00211   0.00006  -0.00486  -0.00302   2.07156
   R35        2.86670  -0.00354   0.00002  -0.01033  -0.00603   2.86067
   R36        2.07576  -0.00197   0.00006  -0.00437  -0.00256   2.07320
   R37        2.07534  -0.00200   0.00006  -0.00448  -0.00263   2.07272
   R38        2.62899  -0.00730  -0.00001  -0.01486  -0.00871   2.62028
   R39        2.66369  -0.00530   0.00005  -0.01007  -0.00604   2.65766
   R40        2.66491  -0.00454   0.00008  -0.00993  -0.00569   2.65922
   R41        2.03867  -0.00104   0.00003  -0.00221  -0.00130   2.03737
   R42        2.60483  -0.00984   0.00001  -0.01812  -0.01094   2.59388
   R43        1.92191  -0.00264   0.00002  -0.00532  -0.00317   1.91874
   R44        2.55261  -0.00651   0.00001  -0.01129  -0.00678   2.54584
   R45        2.04083  -0.00107   0.00002  -0.00238  -0.00141   2.03942
   R46        3.79854   0.00232   0.00021   0.01110   0.00702   3.80556
   R47        1.79373   0.04789  -0.00126   0.13097   0.07739   1.87112
   R48        1.81797   0.03836  -0.00360   0.12740   0.07273   1.89070
   R49        3.72974   0.00737   0.00072   0.03675   0.02278   3.75252
   R50        2.08899  -0.00350   0.00012  -0.00760  -0.00456   2.08443
   R51        2.08638  -0.00311   0.00009  -0.00657  -0.00377   2.08261
   R52        2.07424  -0.00189   0.00004  -0.00461  -0.00280   2.07144
   R53        2.89958   0.00140  -0.00010   0.00538   0.00333   2.90292
   R54        2.05756   0.00271  -0.00009   0.00278   0.00158   2.05914
   R55        2.07799  -0.00311   0.00010  -0.00623  -0.00363   2.07435
   R56        2.94035   0.00279   0.00006   0.01038   0.00638   2.94674
   R57        2.08840  -0.00311   0.00010  -0.00661  -0.00387   2.08454
   R58        2.07187  -0.00198   0.00003  -0.00472  -0.00280   2.06907
   R59        2.85676   0.00461  -0.00006   0.01199   0.00706   2.86382
   R60        2.42911  -0.00264   0.00028   0.00083   0.00081   2.42992
   R61        2.50562   0.02821  -0.00016   0.06571   0.03926   2.54488
   R62        4.60654  -0.02509  -0.00177  -0.27734  -0.16808   4.43846
   R63        1.92190  -0.00174  -0.00004  -0.00461  -0.00281   1.91909
   R64        1.91942  -0.00314  -0.00007  -0.00742  -0.00452   1.91490
    A1        1.87540   0.00465  -0.00047   0.01351   0.00755   1.88295
    A2        1.95631  -0.00076   0.00023   0.00137   0.00111   1.95742
    A3        1.94238   0.00067   0.00011   0.00398   0.00251   1.94489
    A4        1.90913  -0.00170   0.00017  -0.00260  -0.00143   1.90770
    A5        1.89972  -0.00284   0.00001  -0.01397  -0.00846   1.89125
    A6        1.88027  -0.00018  -0.00004  -0.00299  -0.00175   1.87852
    A7        1.94368   0.00206  -0.00030   0.00717   0.00430   1.94797
    A8        1.88889   0.00088   0.00021   0.01742   0.01050   1.89939
    A9        1.90815   0.00129   0.00025   0.01649   0.01002   1.91816
   A10        1.85930   0.00011   0.00006   0.00426   0.00246   1.86177
   A11        1.88642   0.00019   0.00025   0.01079   0.00654   1.89296
   A12        1.97778  -0.00450  -0.00051  -0.05666  -0.03441   1.94336
   A13        2.05016  -0.00771   0.00014  -0.02960  -0.01715   2.03301
   A14        1.90266   0.00379   0.00021   0.02755   0.01673   1.91939
   A15        1.87412   0.00428   0.00017   0.02449   0.01476   1.88888
   A16        1.84780   0.00353   0.00002   0.01940   0.01161   1.85941
   A17        1.82075   0.00211  -0.00001   0.01414   0.00841   1.82916
   A18        1.97024  -0.00684  -0.00057  -0.06306  -0.03836   1.93188
   A19        2.09597  -0.00903   0.00004  -0.03534  -0.02115   2.07482
   A20        2.02650   0.00031  -0.00004   0.00494   0.00282   2.02932
   A21        2.15862   0.00867  -0.00001   0.03040   0.01831   2.17694
   A22        1.85680   0.00399  -0.00014   0.00657   0.00351   1.86031
   A23        1.81928   0.00602  -0.00030   0.01560   0.00963   1.82891
   A24        1.96447   0.00045   0.00011   0.00649   0.00408   1.96855
   A25        1.92901   0.00060   0.00002   0.00262   0.00160   1.93061
   A26        1.93840   0.00073   0.00006   0.00563   0.00346   1.94186
   A27        1.86814  -0.00079  -0.00010  -0.00733  -0.00452   1.86362
   A28        1.88018  -0.00017  -0.00004  -0.00064  -0.00045   1.87974
   A29        1.88004  -0.00097  -0.00007  -0.00790  -0.00491   1.87513
   A30        1.95549   0.00509  -0.00009   0.02754   0.01603   1.97152
   A31        1.91204   0.00029   0.00023   0.01025   0.00639   1.91842
   A32        1.89392   0.00078   0.00014   0.01172   0.00709   1.90102
   A33        1.86270  -0.00087   0.00009   0.00188   0.00115   1.86384
   A34        1.88293  -0.00049   0.00016   0.00759   0.00459   1.88752
   A35        1.95743  -0.00481  -0.00057  -0.05983  -0.03645   1.92097
   A36        2.29005  -0.00045   0.00000  -0.00004   0.00002   2.29008
   A37        2.15401   0.00033  -0.00006  -0.00059  -0.00053   2.15348
   A38        1.83907   0.00012   0.00005   0.00050   0.00040   1.83947
   A39        1.89990  -0.00030  -0.00008   0.00028   0.00001   1.89991
   A40        2.21105   0.00137   0.00015   0.00630   0.00392   2.21497
   A41        2.17219  -0.00109  -0.00007  -0.00677  -0.00413   2.16806
   A42        1.90882  -0.00051   0.00002  -0.00208  -0.00125   1.90757
   A43        2.18676   0.00025   0.00002   0.00076   0.00048   2.18724
   A44        2.18761   0.00025  -0.00005   0.00132   0.00075   2.18836
   A45        1.90695   0.00145  -0.00006   0.00474   0.00277   1.90972
   A46        2.17421  -0.00111  -0.00004  -0.00478  -0.00291   2.17130
   A47        2.20193  -0.00034   0.00010  -0.00011   0.00003   2.20195
   A48        1.87002  -0.00076   0.00007  -0.00343  -0.00194   1.86808
   A49        2.15152   0.00476   0.00002   0.01901   0.01148   2.16300
   A50        2.26103  -0.00396  -0.00008  -0.01500  -0.00923   2.25180
   A51        1.95508   0.00030   0.00009   0.00505   0.00302   1.95810
   A52        1.93424   0.00054   0.00003   0.00402   0.00243   1.93667
   A53        1.92951   0.00032   0.00003   0.00233   0.00150   1.93101
   A54        1.87967  -0.00023  -0.00005  -0.00237  -0.00157   1.87810
   A55        1.87965  -0.00033  -0.00005  -0.00358  -0.00218   1.87747
   A56        1.88300  -0.00068  -0.00005  -0.00617  -0.00365   1.87935
   A57        1.94933   0.00134   0.00006   0.00783   0.00503   1.95437
   A58        1.89481   0.00098   0.00018   0.01247   0.00757   1.90238
   A59        1.89281   0.00148   0.00007   0.01341   0.00787   1.90068
   A60        1.88071   0.00088   0.00012   0.01247   0.00743   1.88815
   A61        1.88428   0.00048   0.00011   0.01102   0.00656   1.89084
   A62        1.96286  -0.00521  -0.00054  -0.05797  -0.03523   1.92763
   A63        2.29460   0.00079   0.00007  -0.00070   0.00001   2.29461
   A64        2.16433  -0.00113  -0.00007  -0.00089  -0.00093   2.16341
   A65        1.82424   0.00034   0.00000   0.00161   0.00092   1.82516
   A66        1.91635  -0.00080  -0.00001  -0.00108  -0.00073   1.91562
   A67        2.23162   0.00158   0.00017   0.00853   0.00532   2.23694
   A68        2.13519  -0.00078  -0.00016  -0.00742  -0.00458   2.13061
   A69        1.91234  -0.00018   0.00000  -0.00179  -0.00102   1.91132
   A70        2.18878   0.00009   0.00004   0.00084   0.00052   2.18930
   A71        2.18207   0.00009  -0.00005   0.00094   0.00049   2.18255
   A72        1.90327   0.00134   0.00000   0.00315   0.00198   1.90525
   A73        2.17797  -0.00109  -0.00007  -0.00390  -0.00245   2.17551
   A74        2.20195  -0.00025   0.00007   0.00075   0.00048   2.20242
   A75        1.86857  -0.00070   0.00000  -0.00196  -0.00124   1.86733
   A76        2.06529   0.00138  -0.00009  -0.00038   0.00003   2.06531
   A77        2.30249  -0.00048   0.00008   0.00362   0.00196   2.30444
   A78        1.57496   0.01271   0.00101   0.08483   0.05120   1.62615
   A79        2.01665   0.00337   0.00072   0.04312   0.02653   2.04318
   A80        1.82258  -0.00421  -0.00035  -0.00240  -0.00245   1.82013
   A81        2.46895  -0.01900  -0.00076  -0.08483  -0.05184   2.41711
   A82        2.65156  -0.01148   0.00033  -0.04282  -0.02570   2.62585
   A83        1.87697  -0.00034  -0.00012   0.00021  -0.00002   1.87696
   A84        1.87020  -0.00036  -0.00016  -0.00694  -0.00419   1.86601
   A85        1.96585   0.00071   0.00024   0.00769   0.00483   1.97069
   A86        1.88547  -0.00042  -0.00009  -0.00477  -0.00294   1.88253
   A87        1.94906   0.00145   0.00015   0.00906   0.00545   1.95451
   A88        1.91287  -0.00115  -0.00004  -0.00624  -0.00380   1.90907
   A89        1.88033   0.00188  -0.00030   0.00119   0.00046   1.88080
   A90        1.85231   0.00454  -0.00014   0.01667   0.00972   1.86203
   A91        2.11808  -0.00880   0.00103  -0.00446  -0.00154   2.11654
   A92        1.92571  -0.00480  -0.00002  -0.03555  -0.02133   1.90438
   A93        1.83390   0.00434  -0.00049   0.00975   0.00534   1.83924
   A94        1.85044   0.00238  -0.00010   0.00677   0.00389   1.85434
   A95        1.94179   0.00280   0.00030   0.02184   0.01348   1.95527
   A96        1.86054   0.00114  -0.00043  -0.00651  -0.00431   1.85624
   A97        1.98193  -0.00539   0.00038  -0.00900  -0.00549   1.97644
   A98        1.90910  -0.00243  -0.00010  -0.01567  -0.00949   1.89961
   A99        1.88500   0.00363  -0.00006   0.02134   0.01276   1.89777
   A100       1.88383   0.00008  -0.00010  -0.01437  -0.00862   1.87521
   A101       2.13484  -0.00267   0.00013   0.00588   0.00405   2.13890
   A102       2.04409   0.00637  -0.00008   0.01281   0.00736   2.05144
   A103       2.10392  -0.00373  -0.00005  -0.01926  -0.01184   2.09208
   A104       2.36880   0.00195   0.00064   0.03786   0.02427   2.39308
   A105       2.12048  -0.00339  -0.00070  -0.02845  -0.01779   2.10269
   A106       2.13291  -0.00077  -0.00014  -0.00787  -0.00488   2.12803
   A107       2.02943   0.00413   0.00083   0.03584   0.02231   2.05174
   A108       1.82317   0.00000   0.00010   0.00268   0.00158   1.82475
   A109       1.70035   0.00241  -0.00024   0.01543   0.00904   1.70939
   A110       2.01037   0.00037   0.00033   0.01372   0.00887   2.01924
   A111       2.25823  -0.00021   0.00014  -0.00113  -0.00062   2.25761
   A112       1.76945   0.00129  -0.00010  -0.00524  -0.00313   1.76632
   A113       1.91217  -0.00359  -0.00013  -0.01971  -0.01227   1.89990
    D1        0.01583   0.00047   0.00026   0.00896   0.00569   0.02152
    D2        2.05391   0.00230   0.00029   0.02872   0.01762   2.07153
    D3       -2.06755  -0.00188  -0.00004  -0.01955  -0.01181  -2.07936
    D4       -2.08211   0.00000   0.00022   0.00253   0.00182  -2.08029
    D5       -0.04404   0.00182   0.00025   0.02229   0.01376  -0.03028
    D6        2.11769  -0.00235  -0.00008  -0.02598  -0.01568   2.10201
    D7        2.09404   0.00028   0.00004   0.00262   0.00153   2.09557
    D8       -2.15107   0.00211   0.00008   0.02238   0.01346  -2.13760
    D9        0.01066  -0.00207  -0.00025  -0.02589  -0.01597  -0.00531
   D10       -0.96747  -0.00169  -0.00017  -0.02150  -0.01319  -0.98066
   D11        1.13286   0.00062   0.00011   0.00560   0.00344   1.13630
   D12       -3.01042  -0.00282  -0.00036  -0.03962  -0.02418  -3.03460
   D13       -3.02350  -0.00392  -0.00030  -0.04890  -0.02972  -3.05322
   D14       -0.92317  -0.00161  -0.00002  -0.02180  -0.01309  -0.93626
   D15        1.21674  -0.00505  -0.00048  -0.06701  -0.04072   1.17602
   D16        1.12879   0.00127   0.00013   0.01007   0.00615   1.13494
   D17       -3.05407   0.00358   0.00041   0.03717   0.02278  -3.03129
   D18       -0.91416   0.00014  -0.00006  -0.00804  -0.00485  -0.91901
   D19       -0.45748  -0.00071  -0.00012  -0.00282  -0.00171  -0.45920
   D20        2.75107  -0.00029   0.00009  -0.00414  -0.00228   2.74879
   D21       -2.58633  -0.00336  -0.00049  -0.03460  -0.02126  -2.60759
   D22        0.62222  -0.00293  -0.00028  -0.03592  -0.02182   0.60040
   D23        1.61412   0.00181   0.00016   0.02149   0.01309   1.62721
   D24       -1.46051   0.00223   0.00037   0.02016   0.01253  -1.44799
   D25        2.94538   0.00448   0.00081   0.04625   0.02885   2.97423
   D26       -0.26848   0.00361   0.00058   0.04639   0.02866  -0.23981
   D27       -2.93185  -0.00306  -0.00071  -0.03850  -0.02393  -2.95577
   D28        0.27938  -0.00185  -0.00049  -0.03704  -0.02280   0.25657
   D29        0.04695  -0.00635  -0.00074  -0.07788  -0.04679   0.00015
   D30       -0.15709   0.00253   0.00000   0.04449   0.02670  -0.13039
   D31       -0.00467  -0.00020  -0.00004  -0.00376  -0.00232  -0.00699
   D32        2.05909   0.00207   0.00018   0.02234   0.01358   2.07267
   D33       -2.08179  -0.00318  -0.00028  -0.03750  -0.02282  -2.10461
   D34       -2.09244   0.00008   0.00000  -0.00058  -0.00039  -2.09284
   D35       -0.02868   0.00235   0.00021   0.02553   0.01551  -0.01318
   D36        2.11362  -0.00290  -0.00024  -0.03431  -0.02090   2.09273
   D37        2.10510   0.00042   0.00003   0.00395   0.00247   2.10757
   D38       -2.11432   0.00269   0.00025   0.03006   0.01837  -2.09595
   D39        0.02798  -0.00256  -0.00021  -0.02978  -0.01804   0.00995
   D40        2.39741  -0.00041   0.00006  -0.00247  -0.00140   2.39601
   D41       -0.75700  -0.00130  -0.00003  -0.01768  -0.01062  -0.76762
   D42        0.30458  -0.00316  -0.00023  -0.03220  -0.01954   0.28504
   D43       -2.84983  -0.00405  -0.00032  -0.04740  -0.02875  -2.87858
   D44       -1.80219   0.00328   0.00030   0.03337   0.02034  -1.78185
   D45        1.32659   0.00239   0.00021   0.01817   0.01112   1.33771
   D46        3.12545  -0.00073  -0.00020  -0.01419  -0.00872   3.11673
   D47       -0.00604   0.00076   0.00005   0.00689   0.00424  -0.00180
   D48       -0.00505   0.00003  -0.00012  -0.00102  -0.00074  -0.00578
   D49       -3.13654   0.00153   0.00013   0.02006   0.01222  -3.12431
   D50       -3.12623   0.00060   0.00013   0.00952   0.00584  -3.12038
   D51        0.01404   0.00014   0.00004   0.00346   0.00212   0.01617
   D52        0.00537  -0.00009   0.00006  -0.00235  -0.00135   0.00402
   D53       -3.13755  -0.00056  -0.00003  -0.00840  -0.00507   3.14057
   D54        0.00298   0.00004   0.00014   0.00403   0.00256   0.00554
   D55        3.11029   0.00099   0.00034   0.02003   0.01246   3.12274
   D56        3.13475  -0.00139  -0.00010  -0.01638  -0.00991   3.12483
   D57       -0.04113  -0.00044   0.00010  -0.00038  -0.00002  -0.04115
   D58       -0.00368   0.00012   0.00003   0.00500   0.00304  -0.00064
   D59        3.12348  -0.00040  -0.00012  -0.00592  -0.00365   3.11983
   D60        3.13924   0.00059   0.00012   0.01106   0.00676  -3.13719
   D61       -0.01679   0.00006  -0.00003   0.00014   0.00007  -0.01672
   D62        0.00044  -0.00010  -0.00010  -0.00548  -0.00340  -0.00296
   D63       -3.10398  -0.00137  -0.00032  -0.02375  -0.01453  -3.11850
   D64       -3.12643   0.00045   0.00005   0.00570   0.00346  -3.12297
   D65        0.05234  -0.00082  -0.00017  -0.01257  -0.00767   0.04467
   D66        3.03863  -0.00154  -0.00021  -0.01304  -0.00815   3.03049
   D67        0.70018  -0.00248  -0.00029  -0.02040  -0.01258   0.68759
   D68       -1.31993   0.00016  -0.00012  -0.01154  -0.00693  -1.32686
   D69       -0.14545  -0.00023   0.00005   0.00727   0.00433  -0.14113
   D70       -2.48391  -0.00117  -0.00003  -0.00009  -0.00011  -2.48402
   D71        1.77917   0.00147   0.00013   0.00877   0.00554   1.78471
   D72       -0.00284  -0.00006   0.00002  -0.00115  -0.00057  -0.00341
   D73       -2.07406  -0.00257  -0.00027  -0.02916  -0.01778  -2.09184
   D74        2.07150   0.00227   0.00023   0.02568   0.01576   2.08726
   D75        2.09690   0.00022   0.00003   0.00202   0.00116   2.09807
   D76        0.02568  -0.00229  -0.00026  -0.02599  -0.01604   0.00963
   D77       -2.11194   0.00255   0.00025   0.02885   0.01749  -2.09445
   D78       -2.09930  -0.00007   0.00001  -0.00158  -0.00085  -2.10016
   D79        2.11266  -0.00258  -0.00028  -0.02958  -0.01806   2.09460
   D80       -0.02496   0.00227   0.00023   0.02525   0.01548  -0.00949
   D81       -0.54679  -0.00010  -0.00013  -0.00178  -0.00131  -0.54810
   D82        2.58855   0.00023  -0.00011   0.00070   0.00018   2.58873
   D83        1.53281   0.00245   0.00020   0.02603   0.01585   1.54866
   D84       -1.61503   0.00277   0.00021   0.02851   0.01734  -1.59770
   D85       -2.62619  -0.00302  -0.00032  -0.02990  -0.01833  -2.64452
   D86        0.50915  -0.00269  -0.00030  -0.02742  -0.01684   0.49231
   D87        3.13115  -0.00021  -0.00019  -0.01139  -0.00705   3.12410
   D88       -0.01821  -0.00040  -0.00006  -0.00762  -0.00461  -0.02283
   D89       -0.00509  -0.00049  -0.00020  -0.01351  -0.00832  -0.01341
   D90        3.12873  -0.00068  -0.00007  -0.00974  -0.00589   3.12285
   D91       -3.13217   0.00022   0.00018   0.01030   0.00640  -3.12577
   D92        0.00709   0.00012   0.00005   0.00415   0.00255   0.00964
   D93        0.00458   0.00048   0.00019   0.01221   0.00755   0.01213
   D94       -3.13934   0.00038   0.00006   0.00607   0.00371  -3.13564
   D95        0.00381   0.00032   0.00014   0.01007   0.00618   0.00999
   D96       -2.85210  -0.00013   0.00015   0.00561   0.00362  -2.84847
   D97       -3.13052   0.00049   0.00001   0.00647   0.00387  -3.12665
   D98        0.29676   0.00003   0.00002   0.00201   0.00132   0.29807
   D99       -0.00240  -0.00030  -0.00011  -0.00644  -0.00401  -0.00641
   D100      -3.14135  -0.00011  -0.00013  -0.00710  -0.00439   3.13745
   D101       3.14152  -0.00019   0.00002  -0.00033  -0.00018   3.14133
   D102       0.00257  -0.00001   0.00000  -0.00098  -0.00056   0.00200
   D103      -0.00082  -0.00001  -0.00001  -0.00212  -0.00126  -0.00209
   D104       2.80087   0.00095  -0.00007   0.00203   0.00120   2.80207
   D105       3.13808  -0.00020   0.00000  -0.00146  -0.00088   3.13720
   D106      -0.34341   0.00077  -0.00005   0.00268   0.00158  -0.34183
   D107       0.98648  -0.00065   0.00000  -0.00624  -0.00371   0.98276
   D108       2.95178   0.00269  -0.00016   0.01787   0.01048   2.96226
   D109      -1.10816  -0.00159  -0.00036  -0.02019  -0.01279  -1.12094
   D110      -1.78461  -0.00134   0.00005  -0.01063  -0.00626  -1.79087
   D111       0.18069   0.00200  -0.00012   0.01348   0.00793   0.18863
   D112       2.40395  -0.00228  -0.00032  -0.02459  -0.01534   2.38861
   D113      -0.00763  -0.00174   0.00003  -0.04003  -0.02451  -0.03214
   D114       1.84499   0.00037   0.00013   0.00575   0.00449   1.84948
   D115       0.06684   0.00362   0.00037   0.06392   0.03927   0.10612
   D116      -1.96663  -0.00301  -0.00063  -0.00521  -0.00369  -1.97031
   D117      -2.12918  -0.00613  -0.00050  -0.03945  -0.02414  -2.15332
   D118       2.13563  -0.00837  -0.00048  -0.05761  -0.03486   2.10077
   D119      -0.03280  -0.00582  -0.00030  -0.02362  -0.01427  -0.04707
   D120      -0.43033   0.00745   0.00070   0.07103   0.04327  -0.38706
   D121      -2.44870   0.00521   0.00072   0.05287   0.03255  -2.41615
   D122       1.66605   0.00776   0.00091   0.08687   0.05314   1.71919
   D123       3.11158  -0.00190  -0.00012  -0.02311  -0.01396   3.09762
   D124       1.04890   0.00040   0.00014   0.00900   0.00560   1.05450
   D125      -1.06022  -0.00069  -0.00028  -0.01183  -0.00728  -1.06750
   D126      -1.05733  -0.00077  -0.00001  -0.01075  -0.00647  -1.06380
   D127      -3.12001   0.00153   0.00025   0.02136   0.01310  -3.10691
   D128       1.05406   0.00044  -0.00017   0.00053   0.00021   1.05427
   D129       1.03135  -0.00113  -0.00005  -0.01507  -0.00921   1.02214
   D130      -1.03133   0.00117   0.00021   0.01704   0.01036  -1.02097
   D131      -3.14045   0.00007  -0.00021  -0.00379  -0.00252   3.14021
   D132      -0.62557  -0.00108  -0.00020  -0.01901  -0.01169  -0.63726
   D133      -2.70569  -0.00040   0.00001  -0.00826  -0.00505  -2.71074
   D134       1.50544   0.00186   0.00019   0.01900   0.01146   1.51690
   D135       1.50803  -0.00084  -0.00028  -0.01184  -0.00738   1.50066
   D136      -0.57209  -0.00016  -0.00007  -0.00109  -0.00074  -0.57283
   D137      -2.64414   0.00210   0.00011   0.02617   0.01577  -2.62837
   D138      -2.73559  -0.00322  -0.00060  -0.04460  -0.02736  -2.76295
   D139       1.46748  -0.00254  -0.00039  -0.03385  -0.02072   1.44675
   D140      -0.60458  -0.00028  -0.00021  -0.00659  -0.00421  -0.60879
   D141       1.86029  -0.00560  -0.00104  -0.09201  -0.05635   1.80394
   D142      -1.25382  -0.00407  -0.00101  -0.06814  -0.04180  -1.29562
   D143      -2.26068  -0.00298  -0.00046  -0.05419  -0.03310  -2.29378
   D144       0.90840  -0.00146  -0.00043  -0.03032  -0.01856   0.88984
   D145      -0.19834  -0.00385  -0.00067  -0.06897  -0.04217  -0.24051
   D146       2.97073  -0.00233  -0.00064  -0.04510  -0.02762   2.94311
   D147       0.05972  -0.00529  -0.00155  -0.07552  -0.04653   0.01319
   D148      -3.11028  -0.00671  -0.00158  -0.09968  -0.06110   3.11180
   D149       3.11191  -0.00155  -0.00011  -0.02706  -0.01637   3.09555
   D150       0.00039  -0.00049   0.00002  -0.00747  -0.00448  -0.00409
   D151      -0.00271  -0.00007  -0.00008  -0.00404  -0.00248  -0.00519
   D152      -3.11423   0.00099   0.00005   0.01554   0.00940  -3.10483
   D153      -0.04520   0.00076  -0.00072   0.00605   0.00320  -0.04200
   D154       1.91123   0.00167  -0.00053   0.01171   0.00683   1.91806
   D155      -1.94023  -0.00019  -0.00053  -0.00806  -0.00498  -1.94521
         Item               Value     Threshold  Converged?
 Maximum Force            0.047923     0.000450     NO 
 RMS     Force            0.005236     0.000300     NO 
 Maximum Displacement     0.321708     0.001800     NO 
 RMS     Displacement     0.073058     0.001200     NO 
 Predicted change in Energy=-2.301485D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.527150    0.403053    0.875302
      2          6           0       -5.494579    0.348877   -0.356370
      3          6           0       -5.123007   -0.813078   -1.327913
      4          6           0       -3.672045   -0.818239   -1.877429
      5          8           0       -3.017616    0.327625   -1.963405
      6          8           0       -3.220490   -1.958179   -2.291966
      7          6           0       -1.831604    4.791095    1.545259
      8          6           0       -1.923770    4.016399    0.180467
      9          6           0       -0.818214    3.005250    0.001811
     10          6           0       -0.837833    1.705126   -0.483209
     11          7           0        0.527854    3.268353    0.309772
     12          6           0        1.283358    2.166113    0.013687
     13          7           0        0.485002    1.192573   -0.474785
     14          6           0        5.574324    1.146270    2.060308
     15          6           0        6.100123    0.290637    0.848749
     16          6           0        4.977840   -0.134374   -0.073989
     17          6           0        3.644966   -0.424832    0.174440
     18          7           0        5.126367   -0.312925   -1.461051
     19          6           0        3.921648   -0.678770   -2.007769
     20          7           0        2.997049   -0.753263   -1.030777
     21          1           0       -3.794094   -0.381570    0.756185
     22          1           0       -5.060158    0.261601    1.828497
     23          1           0       -3.998039    1.366582    0.929038
     24          1           0       -6.512896    0.146846    0.001479
     25          1           0       -5.446461    1.292867   -0.910193
     26          1           0       -5.271985   -1.779522   -0.830554
     27          1           0       -5.761501   -0.732742   -2.220671
     28          1           0       -0.978614    4.469813    2.160738
     29          1           0       -2.734773    4.625668    2.144926
     30          1           0       -1.737793    5.872463    1.383468
     31          1           0       -2.866422    3.466113    0.127676
     32          1           0       -1.862779    4.739039   -0.643927
     33          1           0       -1.709538    1.151071   -0.841147
     34          1           0        0.883387    4.139787    0.687478
     35          1           0        2.352932    2.109335    0.137758
     36          1           0        4.487199    1.289809    2.025368
     37          1           0        5.814691    0.663402    3.015308
     38          1           0        6.039293    2.138997    2.062891
     39          1           0        6.586977   -0.613576    1.234728
     40          1           0        6.812409    0.892519    0.271312
     41          1           0        3.127632   -0.422318    1.120340
     42          1           0        5.988625   -0.186043   -1.981966
     43          1           0        3.757878   -0.874499   -3.056375
     44          8           0       -0.244523   -0.848554   -2.628605
     45          1           0       -0.887862   -1.601215   -2.632902
     46          1           0       -0.954754   -0.169743   -2.439349
     47          6           0       -2.910935   -1.838931    3.490361
     48          1           0       -2.837289   -2.938577    3.445199
     49          1           0       -2.645387   -1.530015    4.514381
     50          1           0       -3.963704   -1.582716    3.324248
     51          6           0       -2.042881   -1.137548    2.434747
     52          1           0       -2.212651   -0.064920    2.524099
     53          1           0       -2.401833   -1.477849    1.454800
     54          6           0       -0.493312   -1.310875    2.415992
     55          1           0       -0.071276   -1.370114    3.433432
     56          1           0       -0.089871   -0.423732    1.916961
     57          6           0       -0.036560   -2.522298    1.628289
     58          8           0        0.465641   -2.431012    0.448082
     59          7           0       -0.218037   -3.733623    2.188058
     60          1           0        0.034838   -4.577545    1.682914
     61          1           0       -0.639837   -3.843464    3.102847
     62         30           0        0.983990   -0.718861   -1.073892
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1817706      0.0946316      0.0862837
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2902.0292407312 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19537 LenP2D=   73009.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.73D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999888    0.014409   -0.003518   -0.002208 Ang=   1.72 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.38343912     A.U. after   12 cycles
            NFock= 12  Conv=0.76D-08     -V/T= 1.9699
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19537 LenP2D=   73009.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.011077827   -0.009760158    0.000926086
      3        6           0.006231086    0.010021412    0.001665346
      4        6          -0.000071945    0.001817061   -0.006668896
      5        8           0.009827593   -0.013925284    0.005550133
      6        8           0.014163909    0.008769446    0.006976421
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.010268221   -0.001826132    0.009591861
      9        6           0.000043352   -0.002555450   -0.000822122
     10        6           0.001843746    0.003140265    0.003547145
     11        7           0.002205017   -0.001618616   -0.001465675
     12        6          -0.002485710    0.001590339   -0.001088295
     13        7          -0.004723164   -0.000919460    0.003950840
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.013608525    0.004852603    0.002060137
     16        6          -0.000429956   -0.000690150   -0.001043121
     17        6           0.002659397    0.000835796   -0.001117651
     18        7          -0.002341647   -0.000742510   -0.000824834
     19        6           0.001415768   -0.000632767    0.004295015
     20        7           0.004278064    0.001266189   -0.001268972
     21        1           0.004291664   -0.003130301    0.001909182
     22        1           0.000842091   -0.000252836   -0.001820210
     23        1          -0.000207034   -0.002014048   -0.000177604
     24        1          -0.001249844    0.006389481   -0.003012337
     25        1          -0.004499698    0.000169360    0.001317951
     26        1          -0.003585562   -0.000261926   -0.004549483
     27        1          -0.003037717   -0.005959952    0.001786791
     28        1          -0.001336470    0.000002022   -0.000776817
     29        1           0.001065129    0.000446063   -0.000618005
     30        1          -0.000435147   -0.001138068    0.000214769
     31        1          -0.000782444    0.003585799   -0.004637263
     32        1          -0.005642799   -0.001414395   -0.001330521
     33        1           0.001422289    0.000176621   -0.002155719
     34        1          -0.000505708   -0.000637386   -0.000892284
     35        1          -0.000456780    0.000144887    0.000126431
     36        1           0.001538862   -0.000224830   -0.000132430
     37        1          -0.000070379    0.000958523   -0.001063886
     38        1          -0.000384016   -0.000889582    0.000228576
     39        1           0.005146761    0.002187224   -0.002001763
     40        1           0.003505006   -0.004668389    0.001268928
     41        1          -0.000022078   -0.000824677   -0.000698054
     42        1          -0.001012600   -0.000405146    0.000759461
     43        1           0.000137499    0.000466550    0.000468331
     44        8          -0.021879841   -0.002851625    0.021904583
     45        1          -0.003160927   -0.019272557   -0.014017885
     46        1          -0.006859770    0.020361670   -0.012018349
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000269838    0.002139701   -0.000520891
     49        1          -0.000867295   -0.000132495   -0.001897624
     50        1           0.000864733    0.000103640   -0.000177561
     51        6          -0.001447406   -0.004111399   -0.006540511
     52        1          -0.003214311    0.003355679   -0.003302240
     53        1           0.000534814    0.006376983    0.000137882
     54        6           0.002536494   -0.002689184    0.008048767
     55        1          -0.002229035    0.002710124   -0.001400246
     56        1           0.003016399   -0.001415368    0.001585033
     57        6          -0.001770399    0.004029396   -0.006663504
     58        8           0.007307471    0.017470414   -0.009735530
     59        7          -0.000185034   -0.009478260    0.003400350
     60        1          -0.000025265    0.001696679   -0.001585019
     61        1           0.000429786    0.001701390   -0.000819195
     62       30          -0.005152988   -0.010539644    0.013419725
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.021904583 RMS     0.005352365

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.023942727 RMS     0.002888215
 Search for a local minimum.
 Step number   5 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    4    5
 DE= -2.23D-02 DEPred=-2.30D-02 R= 9.69D-01
 TightC=F SS=  1.41D+00  RLast= 3.85D-01 DXNew= 2.4000D+00 1.1558D+00
 Trust test= 9.69D-01 RLast= 3.85D-01 DXMaxT set to 1.43D+00
 ITU=  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00237   0.00246   0.00287   0.00322   0.00333
     Eigenvalues ---    0.00353   0.00384   0.00493   0.00578   0.00766
     Eigenvalues ---    0.00773   0.00787   0.00869   0.00923   0.01018
     Eigenvalues ---    0.01267   0.01638   0.01667   0.01703   0.01872
     Eigenvalues ---    0.01966   0.02252   0.02313   0.02328   0.02340
     Eigenvalues ---    0.02360   0.02498   0.02530   0.02597   0.02726
     Eigenvalues ---    0.02736   0.02822   0.02933   0.03182   0.03391
     Eigenvalues ---    0.03725   0.03777   0.03957   0.04025   0.04269
     Eigenvalues ---    0.04331   0.04648   0.04902   0.05106   0.05169
     Eigenvalues ---    0.05275   0.05305   0.05349   0.05372   0.05418
     Eigenvalues ---    0.05505   0.05529   0.05537   0.05542   0.05720
     Eigenvalues ---    0.05964   0.06223   0.07040   0.07481   0.07969
     Eigenvalues ---    0.08561   0.08844   0.09252   0.09310   0.09488
     Eigenvalues ---    0.09598   0.09863   0.11524   0.11781   0.12004
     Eigenvalues ---    0.12684   0.12733   0.12812   0.13008   0.13093
     Eigenvalues ---    0.13851   0.15206   0.15715   0.15978   0.15995
     Eigenvalues ---    0.15996   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16002   0.16260   0.16356   0.18580   0.19246
     Eigenvalues ---    0.20792   0.21663   0.21749   0.21783   0.22273
     Eigenvalues ---    0.22330   0.22664   0.22768   0.23299   0.23459
     Eigenvalues ---    0.23937   0.24431   0.24492   0.24898   0.24951
     Eigenvalues ---    0.25038   0.27839   0.28296   0.28328   0.28499
     Eigenvalues ---    0.28978   0.29107   0.29495   0.29951   0.32444
     Eigenvalues ---    0.32729   0.34672   0.35349   0.37123   0.37208
     Eigenvalues ---    0.37221   0.37226   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.38908
     Eigenvalues ---    0.43398   0.43654   0.46927   0.47302   0.47449
     Eigenvalues ---    0.47671   0.47688   0.47841   0.48694   0.50629
     Eigenvalues ---    0.51028   0.52995   0.58455   0.59563   0.59875
     Eigenvalues ---    0.62362   0.76285   0.77271   0.799151000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.63483029D-02 EMin= 2.36830093D-03
 Quartic linear search produced a step of  1.96219.
 Iteration  1 RMS(Cart)=  0.20171191 RMS(Int)=  0.03793310
 Iteration  2 RMS(Cart)=  0.04302322 RMS(Int)=  0.01854732
 Iteration  3 RMS(Cart)=  0.03417747 RMS(Int)=  0.00438520
 Iteration  4 RMS(Cart)=  0.01069065 RMS(Int)=  0.00170148
 New curvilinear step failed, DQL= 2.04D-04 SP=-5.00D-03.
 ITry= 1 IFail=1 DXMaxC= 1.02D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.19485586 RMS(Int)=  0.03508821
 Iteration  2 RMS(Cart)=  0.04221362 RMS(Int)=  0.01586827
 Iteration  3 RMS(Cart)=  0.03271072 RMS(Int)=  0.00270992
 Iteration  4 RMS(Cart)=  0.00580455 RMS(Int)=  0.00159910
 New curvilinear step failed, DQL= 5.93D-05 SP=-6.53D-02.
 ITry= 2 IFail=1 DXMaxC= 9.78D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.18797206 RMS(Int)=  0.03225325
 Iteration  2 RMS(Cart)=  0.04147729 RMS(Int)=  0.01323110
 Iteration  3 RMS(Cart)=  0.03149353 RMS(Int)=  0.00154228
 Iteration  4 RMS(Cart)=  0.00094034 RMS(Int)=  0.00150217
 New curvilinear step failed, DQL= 7.76D-06 SP=-1.69D-01.
 ITry= 3 IFail=1 DXMaxC= 9.38D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.18106709 RMS(Int)=  0.02942906
 Iteration  2 RMS(Cart)=  0.04080742 RMS(Int)=  0.01066441
 Iteration  3 RMS(Cart)=  0.02672898 RMS(Int)=  0.00141265
 Iteration  4 RMS(Cart)=  0.00017019 RMS(Int)=  0.00141047
 New curvilinear step failed, DQL= 1.12D-04 SP=-3.53D-03.
 ITry= 4 IFail=1 DXMaxC= 8.97D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.17414850 RMS(Int)=  0.02661712
 Iteration  2 RMS(Cart)=  0.04020441 RMS(Int)=  0.00823105
 Iteration  3 RMS(Cart)=  0.02133779 RMS(Int)=  0.00132474
 Iteration  4 RMS(Cart)=  0.00010461 RMS(Int)=  0.00132387
 New curvilinear step failed, DQL= 1.38D-04 SP=-1.56D-03.
 ITry= 5 IFail=1 DXMaxC= 8.57D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.16722504 RMS(Int)=  0.02381918
 Iteration  2 RMS(Cart)=  0.03896391 RMS(Int)=  0.00597722
 Iteration  3 RMS(Cart)=  0.01552080 RMS(Int)=  0.00124237
 Iteration  4 RMS(Cart)=  0.00004763 RMS(Int)=  0.00124220
 New curvilinear step failed, DQL= 1.27D-04 SP=-7.19D-04.
 ITry= 6 IFail=1 DXMaxC= 8.16D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.16030696 RMS(Int)=  0.02103808
 Iteration  2 RMS(Cart)=  0.03791390 RMS(Int)=  0.00387631
 Iteration  3 RMS(Cart)=  0.00988458 RMS(Int)=  0.00116529
 Iteration  4 RMS(Cart)=  0.00000926 RMS(Int)=  0.00116528
 New curvilinear step failed, DQL= 1.19D-04 SP=-1.34D-04.
 ITry= 7 IFail=1 DXMaxC= 7.74D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15340643 RMS(Int)=  0.01827809
 Iteration  2 RMS(Cart)=  0.03601218 RMS(Int)=  0.00212509
 Iteration  3 RMS(Cart)=  0.00489969 RMS(Int)=  0.00109288
 New curvilinear step failed, DQL= 4.11D-05 SP=-5.13D-02.
 ITry= 8 IFail=1 DXMaxC= 7.33D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14653794 RMS(Int)=  0.01554636
 Iteration  2 RMS(Cart)=  0.03385227 RMS(Int)=  0.00103135
 Iteration  3 RMS(Cart)=  0.00033391 RMS(Int)=  0.00102483
 New curvilinear step failed, DQL= 1.69D-06 SP=-3.78D-01.
 ITry= 9 IFail=1 DXMaxC= 6.91D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13971891 RMS(Int)=  0.01285596
 Iteration  2 RMS(Cart)=  0.02805568 RMS(Int)=  0.00096434
 Iteration  3 RMS(Cart)=  0.00023325 RMS(Int)=  0.00096084
 New curvilinear step failed, DQL= 1.04D-06 SP=-3.86D-01.
 ITry=10 IFail=1 DXMaxC= 6.48D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.04961034 RMS(Int)=  0.05626294 XScale=  5.00638342
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.04961470 RMS(Int)=  0.04231123 XScale=  2.50477619
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.04965622 RMS(Int)=  0.02852006 XScale=  1.66989232
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.04983405 RMS(Int)=  0.01511236 XScale=  1.25166815
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.05067988 RMS(Int)=  0.00432022 XScale=  0.99911424
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00770071 RMS(Int)=  0.00174894 XScale=  0.99636048
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00154014 RMS(Int)=  0.00360498 XScale=  0.99881662
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00030803 RMS(Int)=  0.00417477 XScale=  0.99906491
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00030846 RMS(Int)=  0.00403008 XScale=  0.99901606
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00030891 RMS(Int)=  0.00388625 XScale=  0.99896794
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00028420 RMS(Int)=  0.00389771 XScale=  0.99897197
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00005684 RMS(Int)=  0.00400352 XScale=  0.99900759
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00005685 RMS(Int)=  0.00397699 XScale=  0.99899914
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00005640 RMS(Int)=  0.00397721 XScale=  0.99899921
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00001128 RMS(Int)=  0.00399825 XScale=  0.99900593
 RedQX1 iteration     7 Try  2 RMS(Cart)=  0.00001128 RMS(Int)=  0.00399299 XScale=  0.99900427
 RedQX1 iteration     7 Try  3 RMS(Cart)=  0.00001128 RMS(Int)=  0.00398773 XScale=  0.99900261
 RedQX1 iteration     7 Try  4 RMS(Cart)=  0.00001128 RMS(Int)=  0.00398246 XScale=  0.99900095
 RedQX1 iteration     7 Try  5 RMS(Cart)=  0.00001128 RMS(Int)=  0.00397720 XScale=  0.99899929
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00001121 RMS(Int)=  0.00397724 XScale=  0.99899930
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000224 RMS(Int)=  0.00398142 XScale=  0.99900062
 RedQX1 iteration     9 Try  2 RMS(Cart)=  0.00000224 RMS(Int)=  0.00398037 XScale=  0.99900029
 RedQX1 iteration     9 Try  3 RMS(Cart)=  0.00000224 RMS(Int)=  0.00397933 XScale=  0.99899996
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00000224 RMS(Int)=  0.00397933 XScale=  0.99899996
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00000045 RMS(Int)=  0.00398016 XScale=  0.99900023
 RedQX1 iteration    11 Try  2 RMS(Cart)=  0.00000045 RMS(Int)=  0.00397995 XScale=  0.99900016
 RedQX1 iteration    11 Try  3 RMS(Cart)=  0.00000045 RMS(Int)=  0.00397974 XScale=  0.99900009
 RedQX1 iteration    11 Try  4 RMS(Cart)=  0.00000045 RMS(Int)=  0.00397954 XScale=  0.99900003
 RedQX1 iteration    11 Try  5 RMS(Cart)=  0.00000045 RMS(Int)=  0.00397933 XScale=  0.99899996
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00000045 RMS(Int)=  0.00397933 XScale=  0.99899996
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00000009 RMS(Int)=  0.00397949 XScale=  0.99900002
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00009968 RMS(Int)=  0.00011393 XScale=  5.03232954
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00010163 RMS(Int)=  0.00008787 XScale=  2.52339938
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00010437 RMS(Int)=  0.00006311 XScale=  1.68753671
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00010875 RMS(Int)=  0.00004162 XScale=  1.27000784
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00011841 RMS(Int)=  0.00003070 XScale=  1.01976028
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00001587 RMS(Int)=  0.00003037 XScale=  1.02094963
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000033 RMS(Int)=  0.00003037 XScale=  1.02097339
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00684   0.00000   0.00000   0.00006  -8.41435
    Y1        1.14106  -0.00501   0.00000   0.00000  -0.00004   1.14102
    Z1        1.49735   0.00049   0.00000   0.00000  -0.00004   1.49731
    X7       -2.79383   0.00163   0.00000   0.00000  -0.00003  -2.79386
    Y7        8.99114   0.00000   0.00000   0.00000   0.00007   8.99120
    Z7        3.25690   0.00163   0.00000   0.00000   0.00003   3.25693
   X14       10.67112  -0.00154   0.00000   0.00000  -0.00002  10.67110
   Y14        1.10936   0.00228   0.00000   0.00000  -0.00003   1.10933
   Z14        4.16561   0.00146   0.00000   0.00000  -0.00002   4.16559
   X47       -5.76903  -0.00423   0.00000   0.00000  -0.00001  -5.76904
   Y47       -3.52321   0.00451   0.00000   0.00000   0.00001  -3.52320
   Z47        6.28750  -0.00528   0.00000   0.00000   0.00003   6.28753
    R1        2.96143  -0.00159  -0.00071  -0.00699  -0.00021   2.96122
    R2        2.04160   0.00485   0.01231   0.00916   0.03888   2.08048
    R3        2.08101  -0.00194  -0.00854   0.00055   0.00816   2.08917
    R4        2.07976  -0.00181  -0.00772   0.00072  -0.00187   2.07789
    R5        2.94706  -0.00418  -0.01831  -0.00986  -0.01736   2.92971
    R6        2.07512  -0.00058  -0.00521   0.00446   0.01900   2.09412
    R7        2.07022  -0.00097  -0.00551   0.00236   0.00584   2.07606
    R8        2.93199  -0.00365  -0.02443  -0.00129  -0.01522   2.91677
    R9        2.07317  -0.00088  -0.00558   0.00301   0.00715   2.08033
   R10        2.07968  -0.00067  -0.00438   0.00355   0.00289   2.08257
   R11        2.49893  -0.00876  -0.01790  -0.00082  -0.01832   2.48060
   R12        2.44587  -0.00616  -0.01072  -0.00321  -0.00571   2.44016
   R13        4.10958  -0.01504  -0.29995  -0.28308  -0.58176   3.52782
   R14        4.50565  -0.01242  -0.23553  -0.24638  -0.47806   4.02759
   R15        2.97072  -0.00299  -0.00470  -0.01135  -0.01375   2.95697
   R16        2.07838  -0.00143  -0.00757   0.00213  -0.00406   2.07432
   R17        2.07240  -0.00128  -0.00573   0.00152  -0.00212   2.07028
   R18        2.07383  -0.00121  -0.00565   0.00135  -0.00203   2.07179
   R19        2.85129  -0.00117  -0.00047  -0.00557  -0.00473   2.84656
   R20        2.06508  -0.00046  -0.00470   0.00400   0.00049   2.06557
   R21        2.07488  -0.00068  -0.00548   0.00411   0.00215   2.07703
   R22        2.62254  -0.00276  -0.01428   0.00509  -0.00659   2.61595
   R23        2.65637  -0.00134  -0.00849   0.00363  -0.00415   2.65221
   R24        2.68093  -0.00300  -0.01068   0.00129  -0.00900   2.67193
   R25        2.06575  -0.00046   0.00302  -0.00242   0.00080   2.06655
   R26        2.58650  -0.00388  -0.02102   0.00774  -0.01149   2.57501
   R27        1.91643  -0.00110  -0.00582   0.00161  -0.00125   1.91518
   R28        2.55201  -0.00153  -0.01077   0.00592  -0.00255   2.54946
   R29        2.03758  -0.00045  -0.00241   0.00059  -0.00132   2.03626
   R30        3.90104  -0.00007  -0.00137   0.00185   0.00073   3.90176
   R31        2.97381  -0.00402  -0.01359  -0.00766  -0.01743   2.95638
   R32        2.07325  -0.00155  -0.00661   0.00104  -0.00478   2.06847
   R33        2.07264  -0.00139  -0.00651   0.00131  -0.00206   2.07058
   R34        2.07156  -0.00095  -0.00592   0.00222  -0.00050   2.07106
   R35        2.86067  -0.00245  -0.01182  -0.00436  -0.01172   2.84895
   R36        2.07320  -0.00059  -0.00502   0.00410   0.00132   2.07452
   R37        2.07272  -0.00063  -0.00516   0.00395   0.00251   2.07523
   R38        2.62028  -0.00279  -0.01709   0.00583  -0.00832   2.61196
   R39        2.65766  -0.00235  -0.01184   0.00396  -0.00457   2.65309
   R40        2.65922  -0.00152  -0.01116   0.00538  -0.00158   2.65764
   R41        2.03737  -0.00059  -0.00255  -0.00003  -0.00125   2.03612
   R42        2.59388  -0.00428  -0.02148   0.00819  -0.01199   2.58189
   R43        1.91874  -0.00129  -0.00623   0.00128  -0.00373   1.91501
   R44        2.54584  -0.00300  -0.01329   0.00273  -0.00882   2.53702
   R45        2.03942  -0.00054  -0.00277   0.00051   0.00005   2.03947
   R46        3.80556   0.00239   0.01377   0.01391   0.02961   3.83517
   R47        1.87112   0.00545   0.15185  -0.11231   0.04258   1.91369
   R48        1.89070   0.00268   0.14270  -0.13576   0.01383   1.90453
   R49        3.75252   0.00349   0.04470   0.01419   0.06563   3.81815
   R50        2.08443  -0.00209  -0.00894  -0.00140   0.00094   2.08538
   R51        2.08261  -0.00203  -0.00739  -0.00036   0.00414   2.08675
   R52        2.07144  -0.00075  -0.00550   0.00298   0.00445   2.07588
   R53        2.90292   0.00042   0.00654  -0.00390   0.01603   2.91894
   R54        2.05914   0.00319   0.00309   0.00631   0.01565   2.07479
   R55        2.07435  -0.00186  -0.00713   0.00071   0.01253   2.08688
   R56        2.94674   0.00076   0.01252   0.00043   0.02514   2.97188
   R57        2.08454  -0.00243  -0.00759  -0.00258  -0.00003   2.08451
   R58        2.06907  -0.00048  -0.00549   0.00440   0.01355   2.08262
   R59        2.86382   0.00131   0.01385  -0.00622   0.01463   2.87845
   R60        2.42992  -0.00468   0.00158  -0.00606  -0.00204   2.42787
   R61        2.54488   0.00583   0.07704  -0.04168   0.04459   2.58947
   R62        4.43846  -0.02394  -0.32980  -0.34052  -0.66873   3.76973
   R63        1.91909  -0.00056  -0.00551   0.00354   0.01137   1.93046
   R64        1.91490  -0.00112  -0.00888   0.00290  -0.00339   1.91151
    A1        1.88295   0.00404   0.01482   0.01484   0.03236   1.91531
    A2        1.95742  -0.00111   0.00218  -0.00739  -0.00513   1.95228
    A3        1.94489   0.00027   0.00493   0.00148  -0.00054   1.94435
    A4        1.90770  -0.00158  -0.00280  -0.00579  -0.00769   1.90001
    A5        1.89125  -0.00200  -0.01660  -0.00512  -0.02259   1.86866
    A6        1.87852   0.00024  -0.00344   0.00166   0.00215   1.88067
    A7        1.94797   0.00273   0.00843   0.01614   0.02162   1.96960
    A8        1.89939  -0.00042   0.02059  -0.00123   0.01300   1.91238
    A9        1.91816   0.00061   0.01965   0.00168   0.02476   1.94292
   A10        1.86177   0.00049   0.00483   0.01339   0.02265   1.88442
   A11        1.89296  -0.00061   0.01283  -0.00249   0.00920   1.90215
   A12        1.94336  -0.00282  -0.06752  -0.02747  -0.09588   1.84748
   A13        2.03301  -0.00432  -0.03365  -0.00606  -0.03289   2.00012
   A14        1.91939   0.00183   0.03283   0.00467   0.03655   1.95594
   A15        1.88888   0.00269   0.02896   0.00733   0.03351   1.92239
   A16        1.85941   0.00270   0.02279   0.01428   0.03607   1.89548
   A17        1.82916   0.00115   0.01650   0.00546   0.01801   1.84716
   A18        1.93188  -0.00443  -0.07528  -0.02807  -0.09965   1.83223
   A19        2.07482  -0.00389  -0.04150  -0.00067  -0.04295   2.03186
   A20        2.02932   0.00332   0.00554   0.02800   0.03682   2.06614
   A21        2.17694   0.00056   0.03593  -0.02650   0.00691   2.18385
   A22        1.86031   0.00233   0.00689   0.00018   0.00077   1.86108
   A23        1.82891   0.00363   0.01890  -0.00252   0.01956   1.84847
   A24        1.96855  -0.00039   0.00801  -0.00519   0.00188   1.97044
   A25        1.93061   0.00021   0.00314   0.00021   0.00461   1.93522
   A26        1.94186   0.00021   0.00679  -0.00004   0.00655   1.94841
   A27        1.86362  -0.00004  -0.00888   0.00163  -0.00832   1.85530
   A28        1.87974   0.00030  -0.00087   0.00300   0.00327   1.88301
   A29        1.87513  -0.00029  -0.00964   0.00076  -0.00922   1.86590
   A30        1.97152   0.00268   0.03145   0.00661   0.03607   2.00759
   A31        1.91842   0.00004   0.01253   0.00042   0.01080   1.92922
   A32        1.90102   0.00071   0.01392   0.00765   0.02096   1.92197
   A33        1.86384  -0.00019   0.00225   0.00555   0.00791   1.87175
   A34        1.88752  -0.00010   0.00901   0.00740   0.01480   1.90232
   A35        1.92097  -0.00333  -0.07153  -0.02894  -0.09987   1.82110
   A36        2.29008  -0.00050   0.00004  -0.00141  -0.00061   2.28947
   A37        2.15348   0.00036  -0.00103   0.00134  -0.00171   2.15178
   A38        1.83947   0.00013   0.00078  -0.00009   0.00162   1.84109
   A39        1.89991   0.00019   0.00003   0.00362   0.00335   1.90327
   A40        2.21497   0.00104   0.00769   0.00534   0.01263   2.22760
   A41        2.16806  -0.00125  -0.00811  -0.00936  -0.01786   2.15020
   A42        1.90757  -0.00059  -0.00244  -0.00283  -0.00643   1.90115
   A43        2.18724   0.00013   0.00095  -0.00063   0.00040   2.18764
   A44        2.18836   0.00046   0.00147   0.00343   0.00587   2.19423
   A45        1.90972   0.00078   0.00543   0.00285   0.00915   1.91887
   A46        2.17130  -0.00055  -0.00571  -0.00141  -0.00798   2.16332
   A47        2.20195  -0.00023   0.00005  -0.00139  -0.00144   2.20051
   A48        1.86808  -0.00051  -0.00381  -0.00350  -0.00768   1.86040
   A49        2.16300   0.00392   0.02252   0.01740   0.03971   2.20271
   A50        2.25180  -0.00339  -0.01812  -0.01347  -0.03179   2.22001
   A51        1.95810  -0.00023   0.00593  -0.00281   0.00204   1.96015
   A52        1.93667   0.00029   0.00476   0.00156   0.00758   1.94424
   A53        1.93101   0.00018   0.00295   0.00122   0.00419   1.93521
   A54        1.87810   0.00008  -0.00308   0.00103  -0.00323   1.87487
   A55        1.87747   0.00000  -0.00429   0.00028  -0.00301   1.87446
   A56        1.87935  -0.00034  -0.00716  -0.00128  -0.00857   1.87078
   A57        1.95437   0.00164   0.00988   0.00782   0.02078   1.97514
   A58        1.90238   0.00022   0.01485   0.00205   0.01362   1.91599
   A59        1.90068   0.00088   0.01545   0.00613   0.01996   1.92064
   A60        1.88815   0.00053   0.01459   0.00755   0.02104   1.90919
   A61        1.89084   0.00008   0.01288   0.00436   0.01494   1.90577
   A62        1.92763  -0.00345  -0.06913  -0.02874  -0.09605   1.83158
   A63        2.29461   0.00055   0.00002  -0.00119   0.00110   2.29571
   A64        2.16341  -0.00063  -0.00182   0.00240  -0.00102   2.16239
   A65        1.82516   0.00008   0.00181  -0.00121  -0.00008   1.82508
   A66        1.91562  -0.00031  -0.00142   0.00280   0.00082   1.91645
   A67        2.23694   0.00068   0.01044  -0.00032   0.01006   2.24699
   A68        2.13061  -0.00037  -0.00899  -0.00251  -0.01089   2.11973
   A69        1.91132  -0.00013  -0.00200  -0.00118  -0.00234   1.90898
   A70        2.18930  -0.00004   0.00102  -0.00077   0.00015   2.18945
   A71        2.18255   0.00017   0.00095   0.00196   0.00214   2.18469
   A72        1.90525   0.00097   0.00388   0.00244   0.00629   1.91153
   A73        2.17551  -0.00062  -0.00481  -0.00073  -0.00569   2.16983
   A74        2.20242  -0.00036   0.00094  -0.00171  -0.00060   2.20182
   A75        1.86733  -0.00061  -0.00243  -0.00284  -0.00507   1.86226
   A76        2.06531   0.00147   0.00005   0.00177   0.00418   2.06949
   A77        2.30444  -0.00065   0.00384   0.00335   0.00442   2.30887
   A78        1.62615   0.00945   0.10045   0.06535   0.16010   1.78625
   A79        2.04318   0.00158   0.05207   0.01497   0.06451   2.10770
   A80        1.82013  -0.00251  -0.00480   0.02097   0.00496   1.82509
   A81        2.41711  -0.01032  -0.10171  -0.03313  -0.13700   2.28012
   A82        2.62585  -0.00515  -0.05044   0.00387  -0.04662   2.57923
   A83        1.87696   0.00040  -0.00003   0.00628   0.00359   1.88054
   A84        1.86601   0.00028  -0.00822   0.00269  -0.00968   1.85633
   A85        1.97069  -0.00036   0.00949  -0.00491   0.01041   1.98110
   A86        1.88253   0.00002  -0.00577   0.00126   0.00179   1.88432
   A87        1.95451   0.00048   0.01069  -0.00155   0.00758   1.96209
   A88        1.90907  -0.00080  -0.00745  -0.00322  -0.01471   1.89436
   A89        1.88080   0.00278   0.00091   0.00699   0.01323   1.89403
   A90        1.86203   0.00466   0.01907   0.02031   0.03741   1.89944
   A91        2.11654  -0.01089  -0.00302  -0.03311  -0.03835   2.07819
   A92        1.90438  -0.00421  -0.04186  -0.02425  -0.06917   1.83520
   A93        1.83924   0.00466   0.01048   0.01767   0.02304   1.86227
   A94        1.85434   0.00289   0.00764   0.01011   0.02563   1.87997
   A95        1.95527   0.00171   0.02646  -0.00184   0.02965   1.98492
   A96        1.85624   0.00195  -0.00845   0.01192   0.00432   1.86055
   A97        1.97644  -0.00599  -0.01077  -0.01928  -0.04098   1.93546
   A98        1.89961  -0.00187  -0.01862  -0.00624  -0.02546   1.87416
   A99        1.89777   0.00350   0.02504   0.01440   0.03875   1.93652
   A100       1.87521   0.00066  -0.01691   0.00111  -0.00965   1.86556
   A101       2.13890  -0.00214   0.00795   0.00396   0.01450   2.15340
   A102       2.05144   0.00404   0.01443   0.00757   0.02195   2.07340
   A103       2.09208  -0.00193  -0.02323  -0.01174  -0.03813   2.05395
   A104       2.39308   0.00135   0.04763   0.03165   0.08651   2.47959
   A105       2.10269  -0.00173  -0.03492  -0.00667  -0.04014   2.06255
   A106       2.12803  -0.00066  -0.00958  -0.00451  -0.01499   2.11304
   A107       2.05174   0.00236   0.04378   0.01082   0.05320   2.10494
   A108       1.82475  -0.00088   0.00309  -0.00580  -0.00408   1.82067
   A109       1.70939   0.00376   0.01774   0.03198   0.04998   1.75937
   A110       2.01924  -0.00025   0.01741   0.01010   0.02931   2.04855
   A111       2.25761  -0.00093  -0.00121  -0.00967  -0.01214   2.24547
   A112       1.76632   0.00203  -0.00614   0.00096  -0.00636   1.75997
   A113       1.89990  -0.00372  -0.02408  -0.02358  -0.04792   1.85198
    D1        0.02152  -0.00030   0.01117  -0.01008   0.00403   0.02556
    D2        2.07153   0.00166   0.03458   0.01510   0.05434   2.12587
    D3       -2.07936  -0.00172  -0.02318  -0.01859  -0.04040  -2.11977
    D4       -2.08029  -0.00033   0.00358  -0.00817  -0.00482  -2.08511
    D5       -0.03028   0.00162   0.02699   0.01701   0.04548   0.01520
    D6        2.10201  -0.00175  -0.03077  -0.01669  -0.04926   2.05275
    D7        2.09557  -0.00005   0.00300  -0.00619  -0.00363   2.09194
    D8       -2.13760   0.00190   0.02641   0.01899   0.04667  -2.09093
    D9       -0.00531  -0.00148  -0.03134  -0.01471  -0.04807  -0.05338
   D10       -0.98066  -0.00173  -0.02588  -0.02510  -0.05583  -1.03649
   D11        1.13630   0.00020   0.00675  -0.00672  -0.00256   1.13374
   D12       -3.03460  -0.00245  -0.04745  -0.03366  -0.08201  -3.11661
   D13       -3.05322  -0.00306  -0.05832  -0.04088  -0.09953   3.13044
   D14       -0.93626  -0.00113  -0.02569  -0.02249  -0.04626  -0.98252
   D15        1.17602  -0.00377  -0.07989  -0.04944  -0.12571   1.05031
   D16        1.13494   0.00035   0.01206  -0.01449  -0.00355   1.13139
   D17       -3.03129   0.00227   0.04469   0.00389   0.04972  -2.98157
   D18       -0.91901  -0.00037  -0.00951  -0.02305  -0.02973  -0.94873
   D19       -0.45920  -0.00070  -0.00336  -0.00085  -0.00090  -0.46010
   D20        2.74879  -0.00054  -0.00447  -0.01285  -0.01477   2.73402
   D21       -2.60759  -0.00229  -0.04171  -0.01410  -0.05444  -2.66203
   D22        0.60040  -0.00213  -0.04282  -0.02610  -0.06831   0.53209
   D23        1.62721   0.00099   0.02568   0.00878   0.03451   1.66172
   D24       -1.44799   0.00115   0.02458  -0.00321   0.02063  -1.42735
   D25        2.97423   0.00346   0.05661   0.03629   0.09308   3.06731
   D26       -0.23981   0.00338   0.05624   0.05173   0.10903  -0.13078
   D27       -2.95577  -0.00282  -0.04695  -0.03753  -0.08619  -3.04196
   D28        0.25657  -0.00247  -0.04475  -0.05159  -0.09942   0.15715
   D29        0.00015  -0.00447  -0.09181  -0.07113  -0.15097  -0.15081
   D30       -0.13039   0.00202   0.05240   0.05873   0.11281  -0.01758
   D31       -0.00699  -0.00007  -0.00455  -0.00085  -0.00589  -0.01288
   D32        2.07267   0.00146   0.02665   0.01078   0.03707   2.10975
   D33       -2.10461  -0.00216  -0.04478  -0.01972  -0.06575  -2.17036
   D34       -2.09284   0.00010  -0.00077   0.00041   0.00026  -2.09258
   D35       -0.01318   0.00163   0.03043   0.01203   0.04322   0.03004
   D36        2.09273  -0.00199  -0.04100  -0.01846  -0.05961   2.03312
   D37        2.10757   0.00019   0.00484  -0.00067   0.00452   2.11209
   D38       -2.09595   0.00172   0.03604   0.01096   0.04748  -2.04847
   D39        0.00995  -0.00189  -0.03539  -0.01954  -0.05534  -0.04539
   D40        2.39601  -0.00055  -0.00276  -0.01091  -0.01490   2.38111
   D41       -0.76762  -0.00118  -0.02084  -0.02197  -0.04404  -0.81166
   D42        0.28504  -0.00209  -0.03834  -0.01919  -0.05743   0.22761
   D43       -2.87858  -0.00273  -0.05642  -0.03024  -0.08658  -2.96516
   D44       -1.78185   0.00197   0.03991   0.00796   0.04764  -1.73421
   D45        1.33771   0.00134   0.02182  -0.00310   0.01850   1.35621
   D46        3.11673  -0.00036  -0.01712  -0.00392  -0.02118   3.09555
   D47       -0.00180   0.00076   0.00831   0.01513   0.02458   0.02277
   D48       -0.00578   0.00018  -0.00144   0.00564   0.00413  -0.00166
   D49       -3.12431   0.00130   0.02399   0.02468   0.04988  -3.07443
   D50       -3.12038   0.00045   0.01147   0.00841   0.01993  -3.10046
   D51        0.01617   0.00008   0.00417   0.00170   0.00594   0.02211
   D52        0.00402  -0.00005  -0.00265  -0.00023  -0.00285   0.00117
   D53        3.14057  -0.00042  -0.00994  -0.00695  -0.01683   3.12374
   D54        0.00554  -0.00025   0.00503  -0.00911  -0.00398   0.00156
   D55        3.12274   0.00055   0.02444   0.00732   0.03263  -3.12782
   D56        3.12483  -0.00130  -0.01945  -0.02730  -0.04681   3.07802
   D57       -0.04115  -0.00049  -0.00004  -0.01087  -0.01020  -0.05135
   D58       -0.00064  -0.00011   0.00596  -0.00557   0.00042  -0.00022
   D59        3.11983  -0.00023  -0.00716  -0.00298  -0.00985   3.10998
   D60       -3.13719   0.00026   0.01326   0.00116   0.01449  -3.12270
   D61       -0.01672   0.00014   0.00014   0.00376   0.00422  -0.01250
   D62       -0.00296   0.00022  -0.00668   0.00893   0.00216  -0.00081
   D63       -3.11850  -0.00078  -0.02851  -0.00921  -0.03627   3.12841
   D64       -3.12297   0.00034   0.00679   0.00627   0.01279  -3.11017
   D65        0.04467  -0.00066  -0.01505  -0.01187  -0.02563   0.01904
   D66        3.03049  -0.00162  -0.01599  -0.02660  -0.04241   2.98807
   D67        0.68759  -0.00204  -0.02469  -0.02905  -0.05275   0.63484
   D68       -1.32686   0.00017  -0.01360  -0.02439  -0.03916  -1.36602
   D69       -0.14113  -0.00054   0.00849  -0.00608   0.00231  -0.13882
   D70       -2.48402  -0.00097  -0.00022  -0.00853  -0.00803  -2.49205
   D71        1.78471   0.00124   0.01088  -0.00387   0.00556   1.79027
   D72       -0.00341  -0.00005  -0.00112  -0.00077  -0.00130  -0.00471
   D73       -2.09184  -0.00188  -0.03489  -0.01643  -0.05126  -2.14310
   D74        2.08726   0.00166   0.03092   0.01361   0.04543   2.13269
   D75        2.09807   0.00010   0.00228  -0.00028   0.00129   2.09936
   D76        0.00963  -0.00173  -0.03148  -0.01594  -0.04867  -0.03903
   D77       -2.09445   0.00181   0.03432   0.01410   0.04802  -2.04643
   D78       -2.10016  -0.00002  -0.00168  -0.00008  -0.00176  -2.10192
   D79        2.09460  -0.00185  -0.03544  -0.01574  -0.05172   2.04288
   D80       -0.00949   0.00168   0.03037   0.01430   0.04497   0.03548
   D81       -0.54810   0.00009  -0.00257   0.00173  -0.00134  -0.54944
   D82        2.58873   0.00028   0.00035  -0.00021  -0.00057   2.58816
   D83        1.54866   0.00172   0.03110   0.01404   0.04407   1.59273
   D84       -1.59770   0.00190   0.03402   0.01209   0.04484  -1.55285
   D85       -2.64452  -0.00207  -0.03597  -0.01359  -0.05057  -2.69509
   D86        0.49231  -0.00188  -0.03305  -0.01553  -0.04980   0.44251
   D87        3.12410   0.00019  -0.01383  -0.00077  -0.01500   3.10910
   D88       -0.02283  -0.00033  -0.00905  -0.00727  -0.01624  -0.03906
   D89       -0.01341   0.00003  -0.01633   0.00089  -0.01566  -0.02907
   D90        3.12285  -0.00049  -0.01155  -0.00561  -0.01690   3.10595
   D91       -3.12577  -0.00014   0.01255   0.00053   0.01342  -3.11235
   D92        0.00964   0.00005   0.00501   0.00233   0.00755   0.01719
   D93        0.01213   0.00000   0.01481  -0.00098   0.01402   0.02616
   D94       -3.13564   0.00019   0.00727   0.00082   0.00815  -3.12748
   D95        0.00999  -0.00005   0.01212  -0.00053   0.01176   0.02175
   D96       -2.84847  -0.00050   0.00711  -0.00786   0.00038  -2.84810
   D97       -3.12665   0.00043   0.00759   0.00549   0.01282  -3.11383
   D98        0.29807  -0.00002   0.00258  -0.00183   0.00143   0.29951
   D99       -0.00641  -0.00003  -0.00786   0.00066  -0.00727  -0.01368
   D100       3.13745   0.00015  -0.00861  -0.00004  -0.00882   3.12863
   D101       3.14133  -0.00022  -0.00036  -0.00112  -0.00141   3.13992
   D102       0.00200  -0.00004  -0.00110  -0.00182  -0.00296  -0.00095
   D103      -0.00209   0.00005  -0.00248  -0.00008  -0.00260  -0.00469
   D104       2.80207   0.00107   0.00235   0.00803   0.01054   2.81261
   D105       3.13720  -0.00014  -0.00173   0.00064  -0.00103   3.13617
   D106      -0.34183   0.00089   0.00310   0.00875   0.01211  -0.32972
   D107       0.98276  -0.00086  -0.00729  -0.00639  -0.01356   0.96920
   D108       2.96226   0.00307   0.02057   0.02772   0.04662   3.00888
   D109      -1.12094  -0.00110  -0.02509  -0.01569  -0.04162  -1.16256
   D110      -1.79087  -0.00161  -0.01229  -0.01460  -0.02659  -1.81746
   D111       0.18863   0.00232   0.01556   0.01950   0.03360   0.22223
   D112       2.38861  -0.00185  -0.03009  -0.02391  -0.05464   2.33397
   D113      -0.03214  -0.00199  -0.04809  -0.05484  -0.10871  -0.14085
   D114       1.84948   0.00072   0.00881   0.00874   0.02490   1.87438
   D115       0.10612   0.00349   0.07706   0.07373   0.15598   0.26210
   D116      -1.97031  -0.00070  -0.00724   0.03268   0.02079  -1.94952
   D117      -2.15332  -0.00491  -0.04737  -0.04601  -0.09327  -2.24659
   D118       2.10077  -0.00684  -0.06840  -0.06386  -0.12998   1.97079
   D119      -0.04707  -0.00474  -0.02800  -0.02798  -0.05550  -0.10257
   D120      -0.38706   0.00538   0.08490   0.04845   0.13566  -0.25140
   D121      -2.41615   0.00345   0.06387   0.03061   0.09896  -2.31720
   D122       1.71919   0.00555   0.10427   0.06649   0.17343   1.89262
   D123       3.09762  -0.00106  -0.02740  -0.00968  -0.03848   3.05914
   D124       1.05450   0.00006   0.01099   0.00461   0.01639   1.07090
   D125      -1.06750  -0.00020  -0.01429  -0.00351  -0.02364  -1.09114
   D126      -1.06380  -0.00045  -0.01270  -0.00622  -0.02015  -1.08395
   D127      -3.10691   0.00067   0.02570   0.00808   0.03473  -3.07218
   D128       1.05427   0.00041   0.00041  -0.00004  -0.00530   1.04897
   D129       1.02214  -0.00064  -0.01806  -0.00776  -0.02292   0.99922
   D130      -1.02097   0.00047   0.02033   0.00654   0.03195  -0.98902
   D131       3.14021   0.00022  -0.00495  -0.00159  -0.00808   3.13213
   D132      -0.63726  -0.00070  -0.02294  -0.01047  -0.03137  -0.66863
   D133      -2.71074  -0.00060  -0.00992  -0.00930  -0.01974  -2.73049
   D134       1.51690   0.00069   0.02248  -0.00754   0.01130   1.52820
   D135       1.50066  -0.00049  -0.01448  -0.00869  -0.02065   1.48001
   D136      -0.57283  -0.00038  -0.00145  -0.00752  -0.00902  -0.58185
   D137      -2.62837   0.00090   0.03094  -0.00575   0.02202  -2.60635
   D138      -2.76295  -0.00186  -0.05369  -0.02360  -0.07720  -2.84015
   D139       1.44675  -0.00175  -0.04066  -0.02243  -0.06557   1.38119
   D140      -0.60879  -0.00046  -0.00827  -0.02067  -0.03452  -0.64332
   D141       1.80394  -0.00373  -0.11057  -0.05752  -0.16919   1.63475
   D142      -1.29562  -0.00274  -0.08202  -0.05144  -0.13447  -1.43009
   D143      -2.29378  -0.00312  -0.06495  -0.06274  -0.13107  -2.42485
   D144       0.88984  -0.00214  -0.03641  -0.05666  -0.09634   0.79350
   D145      -0.24051  -0.00312  -0.08274  -0.06185  -0.14614  -0.38665
   D146       2.94311  -0.00213  -0.05420  -0.05577  -0.11142   2.83170
   D147       0.01319  -0.00411  -0.09130  -0.05151  -0.14444  -0.13125
   D148       3.11180  -0.00499  -0.11989  -0.05726  -0.17741   2.93439
   D149       3.09555  -0.00114  -0.03212  -0.01629  -0.05014   3.04541
   D150      -0.00409  -0.00043  -0.00880  -0.00599  -0.01437  -0.01846
   D151      -0.00519  -0.00017  -0.00487  -0.01076  -0.01862  -0.02381
   D152      -3.10483   0.00054   0.01845  -0.00045   0.01714  -3.08769
   D153      -0.04200   0.00154   0.00628   0.02631   0.04004  -0.00197
   D154       1.91806   0.00161   0.01341   0.02417   0.04344   1.96150
   D155      -1.94521  -0.00061  -0.00978  -0.00353  -0.00577  -1.95099
         Item               Value     Threshold  Converged?
 Maximum Force            0.023955     0.000450     NO 
 RMS     Force            0.002859     0.000300     NO 
 Maximum Displacement     1.044683     0.001800     NO 
 RMS     Displacement     0.249084     0.001200     NO 
 Predicted change in Energy=-3.810024D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.489838    0.584940    0.758915
      2          6           0       -5.333020    0.400062   -0.548904
      3          6           0       -5.037814   -0.939605   -1.271180
      4          6           0       -3.567641   -1.126671   -1.702397
      5          8           0       -2.878816   -0.030606   -1.919847
      6          8           0       -3.127792   -2.327856   -1.878688
      7          6           0       -1.829592    5.033557    1.079680
      8          6           0       -1.922521    4.067115   -0.147444
      9          6           0       -0.859045    3.001682   -0.201451
     10          6           0       -0.935973    1.651255   -0.495930
     11          7           0        0.504080    3.262659    0.007284
     12          6           0        1.206068    2.106779   -0.159858
     13          7           0        0.365003    1.098168   -0.468770
     14          6           0        5.624778    1.502259    1.680154
     15          6           0        6.066543    0.479310    0.582011
     16          6           0        4.908245   -0.097480   -0.191627
     17          6           0        3.603620   -0.367124    0.176730
     18          7           0        4.981777   -0.483979   -1.539330
     19          6           0        3.757425   -0.929595   -1.950551
     20          7           0        2.890609   -0.867903   -0.927216
     21          1           0       -3.821686   -0.279296    0.895838
     22          1           0       -5.132943    0.684656    1.652612
     23          1           0       -3.852943    1.479507    0.702627
     24          1           0       -6.412811    0.424055   -0.300916
     25          1           0       -5.167888    1.228652   -1.251116
     26          1           0       -5.340502   -1.809784   -0.668633
     27          1           0       -5.633787   -1.011890   -2.195358
     28          1           0       -0.996038    4.791655    1.751676
     29          1           0       -2.739604    4.981544    1.687457
     30          1           0       -1.715949    6.077426    0.764402
     31          1           0       -2.890564    3.559767   -0.163515
     32          1           0       -1.900861    4.642000   -1.083976
     33          1           0       -1.824273    1.078663   -0.776917
     34          1           0        0.900323    4.168841    0.228520
     35          1           0        2.278650    2.037678   -0.083095
     36          1           0        4.539167    1.639424    1.707578
     37          1           0        5.939816    1.178151    2.678290
     38          1           0        6.074922    2.485463    1.501816
     39          1           0        6.639191   -0.336118    1.042763
     40          1           0        6.765936    0.956484   -0.117362
     41          1           0        3.135801   -0.244805    1.139604
     42          1           0        5.809500   -0.431050   -2.121576
     43          1           0        3.539665   -1.275193   -2.949501
     44          8           0       -0.453590   -1.311799   -2.321192
     45          1           0       -1.039706   -2.135351   -2.259890
     46          1           0       -1.128699   -0.564117   -2.290720
     47          6           0       -2.796516   -1.462376    3.482572
     48          1           0       -2.828224   -2.557525    3.350549
     49          1           0       -2.589585   -1.257604    4.547766
     50          1           0       -3.806532   -1.094126    3.256775
     51          6           0       -1.794889   -0.757100    2.541703
     52          1           0       -1.890527    0.327805    2.680599
     53          1           0       -2.097490   -0.941945    1.495847
     54          6           0       -0.263847   -1.095110    2.663724
     55          1           0        0.077641   -1.238369    3.702779
     56          1           0        0.283120   -0.230686    2.253636
     57          6           0        0.097515   -2.297252    1.800911
     58          8           0        0.540152   -2.197191    0.598951
     59          7           0       -0.139005   -3.555426    2.289536
     60          1           0        0.026340   -4.351857    1.671525
     61          1           0       -0.531184   -3.692020    3.211884
     62         30           0        0.862462   -0.868431   -0.853621
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1857249      0.0995932      0.0881281
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2939.4471187508 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19646 LenP2D=   73691.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.68D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998471    0.054507   -0.008739   -0.002796 Ang=   6.34 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.42040720     A.U. after   13 cycles
            NFock= 13  Conv=0.46D-08     -V/T= 1.9699
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19646 LenP2D=   73691.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.005660164   -0.002928882    0.002028388
      3        6          -0.000348110   -0.001049988   -0.001921907
      4        6          -0.008150255   -0.001491877   -0.003714839
      5        8           0.016942515   -0.005701637    0.002547479
      6        8           0.011353831    0.005032017    0.004411262
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000485420    0.000039438   -0.000179345
      9        6          -0.002116661    0.002845382    0.000462002
     10        6          -0.003018762   -0.000624266    0.000175941
     11        7          -0.000474446    0.001576717   -0.000066797
     12        6           0.003749759   -0.001675147   -0.001152520
     13        7          -0.001297228    0.002540214    0.002554707
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000431251    0.000580347    0.000550600
     16        6           0.003223277   -0.001485262    0.000749431
     17        6          -0.002418359    0.001099617   -0.000302384
     18        7           0.002160194    0.001491620    0.000555577
     19        6          -0.001757728   -0.001900190   -0.001808752
     20        7           0.003483577    0.001874365   -0.001782375
     21        1          -0.005080283    0.004215689    0.000650537
     22        1           0.003093683   -0.000984674   -0.003940641
     23        1          -0.001074065   -0.000733257    0.000318979
     24        1           0.005160463   -0.000940440   -0.000539546
     25        1           0.002718122   -0.002117980    0.001912549
     26        1           0.002410331    0.002133589    0.001242715
     27        1          -0.000179665    0.001757684    0.000692545
     28        1           0.000581916   -0.000512010   -0.000817553
     29        1          -0.000175974   -0.000317070   -0.000660396
     30        1           0.000574345   -0.000673686   -0.000423263
     31        1          -0.000902649   -0.001076056    0.001292717
     32        1           0.001819511    0.000976245    0.000725359
     33        1           0.004249622    0.000403308   -0.000693081
     34        1          -0.000310583   -0.000613997   -0.000255921
     35        1           0.000008954   -0.000369283    0.000371038
     36        1          -0.000370436   -0.000192911   -0.000630402
     37        1          -0.000012529   -0.000326976   -0.000721522
     38        1          -0.000251514   -0.000488585   -0.000323388
     39        1          -0.001007240   -0.000840418    0.000991612
     40        1          -0.000969387    0.001233816   -0.000376721
     41        1           0.000790466    0.000093792    0.000363296
     42        1           0.000278162    0.000062315    0.000091031
     43        1          -0.000316924    0.000433330    0.000489677
     44        8          -0.002238637   -0.010818982    0.016691772
     45        1           0.001267471    0.011823211   -0.003715361
     46        1          -0.017417039    0.002154909   -0.010490946
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.001952654    0.002881923   -0.000600965
     49        1           0.000142103    0.000777365   -0.004193694
     50        1           0.001533956   -0.000744423    0.001465292
     51        6          -0.000582258    0.001374218   -0.003883163
     52        1           0.000042980   -0.000838951    0.001162050
     53        1           0.002393536   -0.000352246    0.004976349
     54        6           0.003059532    0.001586984   -0.003547666
     55        1          -0.005217457    0.000026946   -0.003060637
     56        1          -0.000471597   -0.004079588    0.001643895
     57        6          -0.010204264   -0.021459940    0.002670742
     58        8          -0.000103212    0.004865341    0.007255347
     59        7           0.007222736    0.016990297   -0.006948713
     60        1          -0.001919584    0.002488476    0.005423510
     61        1           0.000049661   -0.002109835    0.000044877
     62       30          -0.007222925   -0.000728736   -0.007054230
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.021459940 RMS     0.004174047

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.017985532 RMS     0.002304860
 Search for a local minimum.
 Step number   6 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    5    6
 DE= -3.70D-02 DEPred=-3.81D-02 R= 9.70D-01
 TightC=F SS=  1.41D+00  RLast= 1.31D+00 DXNew= 2.4000D+00 3.9153D+00
 Trust test= 9.70D-01 RLast= 1.31D+00 DXMaxT set to 2.40D+00
 ITU=  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00237   0.00243   0.00297   0.00322   0.00333
     Eigenvalues ---    0.00354   0.00433   0.00515   0.00657   0.00766
     Eigenvalues ---    0.00790   0.00823   0.00833   0.00960   0.01029
     Eigenvalues ---    0.01244   0.01564   0.01653   0.01671   0.01836
     Eigenvalues ---    0.01950   0.02248   0.02315   0.02332   0.02345
     Eigenvalues ---    0.02363   0.02504   0.02527   0.02591   0.02726
     Eigenvalues ---    0.02737   0.02766   0.02951   0.03241   0.03524
     Eigenvalues ---    0.03650   0.03812   0.03898   0.03940   0.03987
     Eigenvalues ---    0.04525   0.04624   0.04705   0.04980   0.05062
     Eigenvalues ---    0.05211   0.05243   0.05326   0.05354   0.05391
     Eigenvalues ---    0.05420   0.05471   0.05483   0.05574   0.05610
     Eigenvalues ---    0.05790   0.06011   0.07193   0.07600   0.08296
     Eigenvalues ---    0.08378   0.09027   0.09396   0.09570   0.09636
     Eigenvalues ---    0.09810   0.09963   0.11778   0.11894   0.12309
     Eigenvalues ---    0.12607   0.12931   0.12971   0.13000   0.13162
     Eigenvalues ---    0.14032   0.15242   0.15718   0.15955   0.15979
     Eigenvalues ---    0.15990   0.15994   0.15998   0.15998   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16036   0.16267   0.16410   0.18499   0.19464
     Eigenvalues ---    0.20743   0.21499   0.21574   0.21608   0.22105
     Eigenvalues ---    0.22195   0.22661   0.22770   0.23122   0.23434
     Eigenvalues ---    0.23901   0.24380   0.24457   0.24887   0.24953
     Eigenvalues ---    0.25160   0.27846   0.28276   0.28331   0.28497
     Eigenvalues ---    0.28929   0.29110   0.29470   0.29961   0.32372
     Eigenvalues ---    0.32706   0.34497   0.35493   0.37025   0.37130
     Eigenvalues ---    0.37218   0.37226   0.37229   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37271   0.38750
     Eigenvalues ---    0.43334   0.43570   0.46233   0.47045   0.47251
     Eigenvalues ---    0.47672   0.47688   0.47737   0.48560   0.50596
     Eigenvalues ---    0.51021   0.53281   0.58385   0.59593   0.59893
     Eigenvalues ---    0.62614   0.75886   0.77077   0.798931000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.47795812D-02 EMin= 2.36828002D-03
 Quartic linear search produced a step of  0.13245.
 Iteration  1 RMS(Cart)=  0.11151572 RMS(Int)=  0.01135297
 Iteration  2 RMS(Cart)=  0.01777422 RMS(Int)=  0.00045192
 Iteration  3 RMS(Cart)=  0.00014991 RMS(Int)=  0.00044658
 New curvilinear step failed, DQL= 4.59D-07 SP=-2.81D-01.
 ITry= 1 IFail=1 DXMaxC= 5.82D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10350677 RMS(Int)=  0.00925056
 Iteration  2 RMS(Cart)=  0.01460607 RMS(Int)=  0.00041163
 Iteration  3 RMS(Cart)=  0.00010465 RMS(Int)=  0.00040887
 New curvilinear step failed, DQL= 2.82D-07 SP=-3.03D-01.
 ITry= 2 IFail=1 DXMaxC= 5.36D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09552233 RMS(Int)=  0.00719440
 Iteration  2 RMS(Cart)=  0.01153363 RMS(Int)=  0.00037632
 Iteration  3 RMS(Cart)=  0.00006901 RMS(Int)=  0.00037504
 New curvilinear step failed, DQL= 1.65D-07 SP=-3.16D-01.
 ITry= 3 IFail=1 DXMaxC= 4.90D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08758848 RMS(Int)=  0.00521428
 Iteration  2 RMS(Cart)=  0.00862299 RMS(Int)=  0.00034549
 Iteration  3 RMS(Cart)=  0.00004247 RMS(Int)=  0.00034498
 New curvilinear step failed, DQL= 9.09D-08 SP=-3.33D-01.
 ITry= 4 IFail=1 DXMaxC= 4.44D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07973831 RMS(Int)=  0.00340813
 Iteration  2 RMS(Cart)=  0.00605975 RMS(Int)=  0.00031869
 Iteration  3 RMS(Cart)=  0.00002319 RMS(Int)=  0.00031853
 New curvilinear step failed, DQL= 9.79D-06 SP=-1.63D-03.
 ITry= 5 IFail=1 DXMaxC= 3.98D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07186613 RMS(Int)=  0.00195350
 Iteration  2 RMS(Cart)=  0.00334961 RMS(Int)=  0.00029548
 Iteration  3 RMS(Cart)=  0.00000725 RMS(Int)=  0.00029547
 New curvilinear step failed, DQL= 3.60D-05 SP=-1.02D-04.
 ITry= 6 IFail=1 DXMaxC= 3.52D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06407935 RMS(Int)=  0.00109572
 Iteration  2 RMS(Cart)=  0.00169592 RMS(Int)=  0.00027556
 Iteration  3 RMS(Cart)=  0.00000165 RMS(Int)=  0.00027556
 New curvilinear step failed, DQL= 3.86D-05 SP=-5.36D-05.
 ITry= 7 IFail=1 DXMaxC= 3.06D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05566362 RMS(Int)=  0.00080035
 Iteration  2 RMS(Cart)=  0.00122818 RMS(Int)=  0.00025850
 Iteration  3 RMS(Cart)=  0.00000011 RMS(Int)=  0.00025850
 ITry= 8 IFail=0 DXMaxC= 2.60D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41435  -0.00094   0.00001   0.00000   0.00000  -8.41435
    Y1        1.14102   0.00114  -0.00001   0.00000   0.00000   1.14102
    Z1        1.49731   0.00091  -0.00001   0.00000   0.00000   1.49731
    X7       -2.79386   0.00169   0.00000   0.00000   0.00000  -2.79386
    Y7        8.99120   0.00089   0.00001   0.00000   0.00000   8.99120
    Z7        3.25693   0.00045   0.00000   0.00000   0.00000   3.25693
   X14       10.67110  -0.00111   0.00000   0.00000   0.00000  10.67110
   Y14        1.10933   0.00049   0.00000   0.00000   0.00000   1.10933
   Z14        4.16559   0.00034   0.00000   0.00000   0.00000   4.16559
   X47       -5.76904  -0.00060   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52320   0.00266   0.00000   0.00000   0.00000  -3.52320
   Z47        6.28753  -0.00100   0.00000   0.00000   0.00000   6.28753
    R1        2.96122  -0.00444  -0.00003  -0.01575  -0.00460   2.95662
    R2        2.08048  -0.00624   0.00515  -0.01470   0.00101   2.08149
    R3        2.08917  -0.00505   0.00108  -0.01370  -0.00330   2.08587
    R4        2.07789  -0.00123  -0.00025  -0.00409  -0.00152   2.07637
    R5        2.92971  -0.00407  -0.00230  -0.01304  -0.00591   2.92380
    R6        2.09412  -0.00523   0.00252  -0.01392  -0.00165   2.09247
    R7        2.07606  -0.00210   0.00077  -0.00598  -0.00102   2.07504
    R8        2.91677  -0.00230  -0.00202  -0.00703  -0.00387   2.91290
    R9        2.08033  -0.00207   0.00095  -0.00596  -0.00084   2.07949
   R10        2.08257  -0.00038   0.00038  -0.00182  -0.00016   2.08241
   R11        2.48060   0.00073  -0.00243  -0.00134  -0.00305   2.47755
   R12        2.44016  -0.00470  -0.00076  -0.00654  -0.00261   2.43754
   R13        3.52782  -0.01338  -0.07705  -0.29546  -0.16570   3.36211
   R14        4.02759  -0.00849  -0.06332  -0.23091  -0.13228   3.89531
   R15        2.95697  -0.00330  -0.00182  -0.01086  -0.00556   2.95141
   R16        2.07432   0.00009  -0.00054  -0.00075  -0.00085   2.07347
   R17        2.07028  -0.00017  -0.00028  -0.00133  -0.00049   2.06979
   R18        2.07179  -0.00047  -0.00027  -0.00196  -0.00067   2.07112
   R19        2.84656  -0.00235  -0.00063  -0.00751  -0.00316   2.84341
   R20        2.06557   0.00111   0.00007   0.00210   0.00070   2.06627
   R21        2.07703   0.00021   0.00028  -0.00028   0.00020   2.07723
   R22        2.61595  -0.00037  -0.00087  -0.00153  -0.00147   2.61448
   R23        2.65221   0.00145  -0.00055   0.00176  -0.00007   2.65215
   R24        2.67193  -0.00149  -0.00119  -0.00461  -0.00269   2.66924
   R25        2.06655  -0.00349   0.00011  -0.00918  -0.00265   2.06390
   R26        2.57501   0.00251  -0.00152   0.00226  -0.00097   2.57404
   R27        1.91518  -0.00073  -0.00017  -0.00196  -0.00075   1.91442
   R28        2.54946   0.00037  -0.00034  -0.00046  -0.00052   2.54894
   R29        2.03626   0.00010  -0.00017  -0.00006  -0.00019   2.03607
   R30        3.90176   0.00152   0.00010   0.00965   0.00271   3.90447
   R31        2.95638  -0.00255  -0.00231  -0.00836  -0.00463   2.95175
   R32        2.06847   0.00032  -0.00063  -0.00007  -0.00044   2.06803
   R33        2.07058  -0.00050  -0.00027  -0.00215  -0.00094   2.06964
   R34        2.07106  -0.00053  -0.00007  -0.00208  -0.00099   2.07007
   R35        2.84895  -0.00212  -0.00155  -0.00655  -0.00323   2.84572
   R36        2.07452   0.00060   0.00018   0.00072   0.00039   2.07492
   R37        2.07523   0.00009   0.00033  -0.00053   0.00017   2.07540
   R38        2.61196   0.00099  -0.00110   0.00027  -0.00067   2.61129
   R39        2.65309  -0.00005  -0.00060  -0.00093  -0.00093   2.65216
   R40        2.65764  -0.00035  -0.00021  -0.00218  -0.00055   2.65710
   R41        2.03612  -0.00004  -0.00017  -0.00040  -0.00028   2.03584
   R42        2.58189   0.00275  -0.00159   0.00312  -0.00076   2.58113
   R43        1.91501   0.00019  -0.00049  -0.00016  -0.00054   1.91447
   R44        2.53702   0.00076  -0.00117   0.00023  -0.00112   2.53590
   R45        2.03947  -0.00050   0.00001  -0.00157  -0.00046   2.03900
   R46        3.83517   0.00340   0.00392   0.02010   0.01020   3.84536
   R47        1.91369  -0.01533   0.00564  -0.03026  -0.00325   1.91044
   R48        1.90453   0.00016   0.00183   0.05349   0.01798   1.92251
   R49        3.81815  -0.00635   0.00869  -0.02629   0.00076   3.81892
   R50        2.08538  -0.00284   0.00013  -0.00823  -0.00254   2.08283
   R51        2.08675  -0.00407   0.00055  -0.01124  -0.00269   2.08406
   R52        2.07588  -0.00197   0.00059  -0.00557  -0.00120   2.07468
   R53        2.91894  -0.00434   0.00212  -0.01260  -0.00126   2.91768
   R54        2.07479  -0.00054   0.00207  -0.00089   0.00182   2.07661
   R55        2.08688  -0.00539   0.00166  -0.01448  -0.00267   2.08422
   R56        2.97188  -0.00563   0.00333  -0.01943  -0.00234   2.96954
   R57        2.08451  -0.00418   0.00000  -0.01150  -0.00344   2.08106
   R58        2.08262  -0.00387   0.00179  -0.01039  -0.00131   2.08132
   R59        2.87845  -0.00544   0.00194  -0.01698  -0.00329   2.87516
   R60        2.42787  -0.00200  -0.00027  -0.00324  -0.00121   2.42666
   R61        2.58947  -0.01799   0.00591  -0.03873  -0.00571   2.58376
   R62        3.76973   0.00347  -0.08857   0.09674  -0.05943   3.71030
   R63        1.93046  -0.00574   0.00151  -0.01158  -0.00196   1.92850
   R64        1.91151   0.00045  -0.00045   0.00062  -0.00026   1.91125
    A1        1.91531  -0.00008   0.00429   0.00082   0.00434   1.91965
    A2        1.95228  -0.00034  -0.00068  -0.00529  -0.00216   1.95012
    A3        1.94435   0.00071  -0.00007   0.00741   0.00212   1.94648
    A4        1.90001  -0.00085  -0.00102  -0.01231  -0.00470   1.89531
    A5        1.86866   0.00064  -0.00299   0.00859  -0.00057   1.86810
    A6        1.88067  -0.00008   0.00028   0.00094   0.00079   1.88146
    A7        1.96960   0.00178   0.00286   0.01129   0.00680   1.97640
    A8        1.91238  -0.00098   0.00172  -0.00614  -0.00054   1.91184
    A9        1.94292  -0.00130   0.00328  -0.01322  -0.00089   1.94203
   A10        1.88442  -0.00002   0.00300   0.00208   0.00337   1.88779
   A11        1.90215  -0.00079   0.00122  -0.00799  -0.00146   1.90069
   A12        1.84748   0.00132  -0.01270   0.01465  -0.00816   1.83932
   A13        2.00012  -0.00012  -0.00436   0.00253  -0.00289   1.99723
   A14        1.95594  -0.00131   0.00484  -0.00925   0.00195   1.95788
   A15        1.92239  -0.00045   0.00444  -0.00828   0.00175   1.92414
   A16        1.89548   0.00039   0.00478   0.00005   0.00461   1.90009
   A17        1.84716   0.00042   0.00238   0.00145   0.00259   1.84976
   A18        1.83223   0.00131  -0.01320   0.01530  -0.00849   1.82374
   A19        2.03186   0.00365  -0.00569   0.01530  -0.00076   2.03110
   A20        2.06614   0.00126   0.00488   0.00507   0.00660   2.07274
   A21        2.18385  -0.00487   0.00092  -0.01985  -0.00560   2.17825
   A22        1.86108   0.00023   0.00010   0.00152  -0.00029   1.86079
   A23        1.84847   0.00240   0.00259   0.00566   0.00421   1.85268
   A24        1.97044  -0.00129   0.00025  -0.00826  -0.00202   1.96842
   A25        1.93522  -0.00051   0.00061  -0.00133   0.00027   1.93549
   A26        1.94841  -0.00039   0.00087  -0.00256   0.00015   1.94856
   A27        1.85530   0.00106  -0.00110   0.00669   0.00085   1.85615
   A28        1.88301   0.00055   0.00043   0.00057   0.00054   1.88354
   A29        1.86590   0.00077  -0.00122   0.00609   0.00037   1.86627
   A30        2.00759  -0.00117   0.00478  -0.00890   0.00147   2.00906
   A31        1.92922  -0.00060   0.00143  -0.00543  -0.00012   1.92911
   A32        1.92197   0.00005   0.00278  -0.00113   0.00244   1.92442
   A33        1.87175   0.00059   0.00105   0.00139   0.00151   1.87326
   A34        1.90232   0.00035   0.00196   0.00049   0.00207   1.90439
   A35        1.82110   0.00101  -0.01323   0.01614  -0.00840   1.81270
   A36        2.28947  -0.00026  -0.00008   0.00104   0.00024   2.28971
   A37        2.15178   0.00103  -0.00023   0.00147   0.00006   2.15183
   A38        1.84109  -0.00077   0.00021  -0.00246  -0.00042   1.84067
   A39        1.90327   0.00080   0.00044   0.00061   0.00050   1.90377
   A40        2.22760   0.00157   0.00167   0.01056   0.00481   2.23241
   A41        2.15020  -0.00238  -0.00236  -0.01163  -0.00586   2.14434
   A42        1.90115   0.00045  -0.00085   0.00306   0.00002   1.90116
   A43        2.18764  -0.00021   0.00005  -0.00145  -0.00037   2.18727
   A44        2.19423  -0.00024   0.00078  -0.00162   0.00031   2.19454
   A45        1.91887  -0.00188   0.00121  -0.00596  -0.00062   1.91825
   A46        2.16332   0.00118  -0.00106   0.00459   0.00034   2.16366
   A47        2.20051   0.00072  -0.00019   0.00176   0.00035   2.20087
   A48        1.86040   0.00141  -0.00102   0.00477   0.00052   1.86092
   A49        2.20271  -0.00206   0.00526  -0.00322   0.00421   2.20692
   A50        2.22001   0.00065  -0.00421  -0.00166  -0.00485   2.21516
   A51        1.96015  -0.00080   0.00027  -0.00510  -0.00144   1.95870
   A52        1.94424  -0.00059   0.00100  -0.00305   0.00004   1.94428
   A53        1.93521  -0.00012   0.00056  -0.00050   0.00051   1.93572
   A54        1.87487   0.00068  -0.00043   0.00348   0.00049   1.87535
   A55        1.87446   0.00041  -0.00040   0.00186   0.00022   1.87468
   A56        1.87078   0.00053  -0.00113   0.00398   0.00027   1.87105
   A57        1.97514  -0.00063   0.00275  -0.00495   0.00178   1.97692
   A58        1.91599  -0.00020   0.00180  -0.00194   0.00106   1.91705
   A59        1.92064  -0.00010   0.00264  -0.00203   0.00163   1.92227
   A60        1.90919   0.00009   0.00279  -0.00132   0.00214   1.91133
   A61        1.90577   0.00007   0.00198  -0.00174   0.00120   1.90697
   A62        1.83158   0.00089  -0.01272   0.01335  -0.00860   1.82297
   A63        2.29571  -0.00154   0.00015  -0.00599  -0.00107   2.29464
   A64        2.16239   0.00113  -0.00014   0.00447   0.00070   2.16308
   A65        1.82508   0.00042  -0.00001   0.00149   0.00035   1.82544
   A66        1.91645   0.00031   0.00011   0.00015   0.00008   1.91652
   A67        2.24699  -0.00104   0.00133  -0.00541  -0.00025   2.24674
   A68        2.11973   0.00073  -0.00144   0.00521   0.00016   2.11989
   A69        1.90898  -0.00067  -0.00031  -0.00180  -0.00075   1.90823
   A70        2.18945   0.00011   0.00002  -0.00044  -0.00016   2.18929
   A71        2.18469   0.00056   0.00028   0.00229   0.00092   2.18560
   A72        1.91153  -0.00013   0.00083   0.00015   0.00101   1.91254
   A73        2.16983   0.00043  -0.00075   0.00207  -0.00020   2.16963
   A74        2.20182  -0.00030  -0.00008  -0.00221  -0.00081   2.20102
   A75        1.86226   0.00010  -0.00067   0.00039  -0.00065   1.86161
   A76        2.06949   0.00014   0.00055   0.00002   0.00104   2.07053
   A77        2.30887  -0.00014   0.00059   0.00070   0.00038   2.30925
   A78        1.78625  -0.00052   0.02120  -0.00400   0.01894   1.80519
   A79        2.10770  -0.00147   0.00854  -0.00370   0.00662   2.11431
   A80        1.82509   0.00217   0.00066   0.04247   0.01197   1.83706
   A81        2.28012   0.00157  -0.01814   0.00095  -0.01799   2.26213
   A82        2.57923   0.00095  -0.00617   0.00620  -0.00447   2.57477
   A83        1.88054   0.00198   0.00048   0.00819   0.00297   1.88351
   A84        1.85633   0.00090  -0.00128   0.00865   0.00153   1.85786
   A85        1.98110  -0.00278   0.00138  -0.01606  -0.00345   1.97765
   A86        1.88432  -0.00022   0.00024  -0.00110  -0.00009   1.88423
   A87        1.96209  -0.00149   0.00100  -0.01029  -0.00229   1.95980
   A88        1.89436   0.00181  -0.00195   0.01212   0.00164   1.89600
   A89        1.89403   0.00196   0.00175   0.01279   0.00571   1.89974
   A90        1.89944   0.00209   0.00495   0.00898   0.00750   1.90694
   A91        2.07819  -0.00633  -0.00508  -0.03961  -0.01675   2.06144
   A92        1.83520  -0.00036  -0.00916   0.01026  -0.00609   1.82911
   A93        1.86227   0.00203   0.00305   0.01219   0.00669   1.86897
   A94        1.87997   0.00120   0.00339   0.00100   0.00371   1.88368
   A95        1.98492  -0.00199   0.00393  -0.02624  -0.00373   1.98119
   A96        1.86055   0.00114   0.00057   0.02114   0.00701   1.86756
   A97        1.93546  -0.00031  -0.00543  -0.00673  -0.00808   1.92738
   A98        1.87416   0.00062  -0.00337   0.00928  -0.00065   1.87350
   A99        1.93652   0.00031   0.00513  -0.00702   0.00318   1.93970
   A100       1.86556   0.00045  -0.00128   0.01411   0.00317   1.86873
   A101       2.15340  -0.00418   0.00192  -0.00985  -0.00043   2.15297
   A102       2.07340  -0.00140   0.00291  -0.00641   0.00062   2.07402
   A103       2.05395   0.00560  -0.00505   0.01807   0.00004   2.05400
   A104       2.47959   0.00511   0.01146   0.03238   0.02234   2.50193
   A105       2.06255   0.00192  -0.00532   0.01303  -0.00144   2.06112
   A106       2.11304   0.00100  -0.00199   0.00654  -0.00005   2.11298
   A107       2.10494  -0.00290   0.00705  -0.01869   0.00141   2.10635
   A108       1.82067  -0.00185  -0.00054  -0.00833  -0.00322   1.81746
   A109       1.75937   0.00326   0.00662   0.01825   0.01203   1.77140
   A110       2.04855  -0.00061   0.00388   0.00614   0.00624   2.05479
   A111       2.24547  -0.00155  -0.00161  -0.01482  -0.00597   2.23951
   A112       1.75997   0.00443  -0.00084   0.01840   0.00479   1.76475
   A113       1.85198  -0.00397  -0.00635  -0.01912  -0.01275   1.83922
    D1        0.02556  -0.00146   0.00053  -0.02579  -0.00706   0.01850
    D2        2.12587  -0.00099   0.00720  -0.01999   0.00136   2.12724
    D3       -2.11977  -0.00076  -0.00535  -0.01366  -0.00949  -2.12926
    D4       -2.08511  -0.00011  -0.00064  -0.00731  -0.00265  -2.08777
    D5        0.01520   0.00035   0.00602  -0.00151   0.00577   0.02097
    D6        2.05275   0.00059  -0.00652   0.00482  -0.00509   2.04766
    D7        2.09194  -0.00027  -0.00048  -0.01002  -0.00364   2.08830
    D8       -2.09093   0.00020   0.00618  -0.00422   0.00478  -2.08615
    D9       -0.05338   0.00043  -0.00637   0.00211  -0.00608  -0.05946
   D10       -1.03649  -0.00013  -0.00739  -0.03004  -0.01661  -1.05310
   D11        1.13374  -0.00079  -0.00034  -0.03564  -0.01105   1.12269
   D12       -3.11661  -0.00026  -0.01086  -0.02758  -0.01927  -3.13589
   D13        3.13044  -0.00001  -0.01318  -0.03093  -0.02264   3.10780
   D14       -0.98252  -0.00067  -0.00613  -0.03652  -0.01708  -0.99960
   D15        1.05031  -0.00014  -0.01665  -0.02847  -0.02530   1.02501
   D16        1.13139  -0.00114  -0.00047  -0.04514  -0.01406   1.11733
   D17       -2.98157  -0.00181   0.00659  -0.05074  -0.00850  -2.99007
   D18       -0.94873  -0.00127  -0.00394  -0.04268  -0.01672  -0.96546
   D19       -0.46010  -0.00071  -0.00012  -0.00896  -0.00265  -0.46275
   D20        2.73402  -0.00146  -0.00196  -0.01851  -0.00736   2.72665
   D21       -2.66203   0.00081  -0.00721   0.00143  -0.00681  -2.66884
   D22        0.53209   0.00007  -0.00905  -0.00812  -0.01153   0.52056
   D23        1.66172  -0.00106   0.00457  -0.01680  -0.00039   1.66133
   D24       -1.42735  -0.00180   0.00273  -0.02635  -0.00510  -1.43245
   D25        3.06731   0.00032   0.01233   0.03187   0.02209   3.08941
   D26       -0.13078   0.00135   0.01444   0.04309   0.02755  -0.10324
   D27       -3.04196  -0.00014  -0.01142  -0.03067  -0.02098  -3.06293
   D28        0.15715  -0.00125  -0.01317  -0.04237  -0.02632   0.13083
   D29       -0.15081  -0.00189  -0.02000  -0.08555  -0.04454  -0.19535
   D30       -0.01758   0.00185   0.01494   0.07177   0.03620   0.01862
   D31       -0.01288   0.00019  -0.00078  -0.00014  -0.00081  -0.01369
   D32        2.10975  -0.00035   0.00491  -0.00901   0.00217   2.11192
   D33       -2.17036   0.00056  -0.00871   0.00679  -0.00666  -2.17702
   D34       -2.09258   0.00006   0.00003  -0.00220  -0.00072  -2.09330
   D35        0.03004  -0.00048   0.00572  -0.01107   0.00226   0.03230
   D36        2.03312   0.00043  -0.00789   0.00473  -0.00657   2.02655
   D37        2.11209  -0.00031   0.00060  -0.00731  -0.00146   2.11063
   D38       -2.04847  -0.00085   0.00629  -0.01618   0.00152  -2.04695
   D39       -0.04539   0.00006  -0.00733  -0.00038  -0.00731  -0.05271
   D40        2.38111  -0.00084  -0.00197  -0.02368  -0.00908   2.37203
   D41       -0.81166  -0.00084  -0.00583  -0.02240  -0.01255  -0.82422
   D42        0.22761   0.00029  -0.00761  -0.01166  -0.01109   0.21652
   D43       -2.96516   0.00029  -0.01147  -0.01037  -0.01457  -2.97972
   D44       -1.73421  -0.00135   0.00631  -0.03132  -0.00309  -1.73730
   D45        1.35621  -0.00135   0.00245  -0.03003  -0.00656   1.34964
   D46        3.09555   0.00044  -0.00281   0.00969   0.00010   3.09564
   D47        0.02277   0.00076   0.00326   0.01784   0.00873   0.03151
   D48       -0.00166   0.00040   0.00055   0.00851   0.00310   0.00144
   D49       -3.07443   0.00072   0.00661   0.01665   0.01174  -3.06269
   D50       -3.10046   0.00000   0.00264  -0.00116   0.00229  -3.09817
   D51        0.02211  -0.00006   0.00079  -0.00222   0.00014   0.02225
   D52        0.00117   0.00000  -0.00038  -0.00010  -0.00041   0.00076
   D53        3.12374  -0.00006  -0.00223  -0.00115  -0.00256   3.12118
   D54        0.00156  -0.00065  -0.00053  -0.01386  -0.00469  -0.00313
   D55       -3.12782  -0.00042   0.00432  -0.00521   0.00293  -3.12489
   D56        3.07802  -0.00078  -0.00620  -0.02054  -0.01231   3.06571
   D57       -0.05135  -0.00055  -0.00135  -0.01189  -0.00469  -0.05604
   D58       -0.00022  -0.00042   0.00006  -0.00880  -0.00258  -0.00281
   D59        3.10998   0.00021  -0.00130   0.00408  -0.00004   3.10994
   D60       -3.12270  -0.00037   0.00192  -0.00775  -0.00041  -3.12311
   D61       -0.01250   0.00027   0.00056   0.00514   0.00213  -0.01037
   D62       -0.00081   0.00066   0.00029   0.01380   0.00442   0.00362
   D63        3.12841   0.00039  -0.00480   0.00502  -0.00315   3.12525
   D64       -3.11017   0.00000   0.00169   0.00052   0.00181  -3.10836
   D65        0.01904  -0.00026  -0.00340  -0.00826  -0.00576   0.01328
   D66        2.98807  -0.00267  -0.00562  -0.04664  -0.01969   2.96838
   D67        0.63484  -0.00171  -0.00699  -0.03518  -0.01772   0.61712
   D68       -1.36602   0.00124  -0.00519  -0.02675  -0.01303  -1.37905
   D69       -0.13882  -0.00239   0.00031  -0.03627  -0.01062  -0.14944
   D70       -2.49205  -0.00142  -0.00106  -0.02480  -0.00865  -2.50070
   D71        1.79027   0.00152   0.00074  -0.01638  -0.00395   1.78632
   D72       -0.00471  -0.00004  -0.00017  -0.00087  -0.00026  -0.00498
   D73       -2.14310   0.00044  -0.00679   0.00574  -0.00507  -2.14818
   D74        2.13269  -0.00046   0.00602  -0.00811   0.00377   2.13646
   D75        2.09936  -0.00014   0.00017  -0.00211  -0.00062   2.09874
   D76       -0.03903   0.00034  -0.00645   0.00450  -0.00543  -0.04446
   D77       -2.04643  -0.00056   0.00636  -0.00935   0.00341  -2.04302
   D78       -2.10192   0.00006  -0.00023   0.00057   0.00009  -2.10183
   D79        2.04288   0.00054  -0.00685   0.00717  -0.00472   2.03816
   D80        0.03548  -0.00036   0.00596  -0.00667   0.00412   0.03960
   D81       -0.54944   0.00028  -0.00018   0.00548   0.00126  -0.54818
   D82        2.58816  -0.00009  -0.00008  -0.00762  -0.00258   2.58558
   D83        1.59273  -0.00035   0.00584  -0.00142   0.00546   1.59818
   D84       -1.55285  -0.00072   0.00594  -0.01453   0.00161  -1.55124
   D85       -2.69509   0.00079  -0.00670   0.01280  -0.00297  -2.69807
   D86        0.44251   0.00042  -0.00660  -0.00031  -0.00682   0.43569
   D87        3.10910   0.00028  -0.00199   0.00013  -0.00200   3.10711
   D88       -0.03906  -0.00028  -0.00215  -0.00857  -0.00470  -0.04377
   D89       -0.02907   0.00060  -0.00207   0.01136   0.00130  -0.02777
   D90        3.10595   0.00003  -0.00224   0.00266  -0.00141   3.10454
   D91       -3.11235  -0.00029   0.00178  -0.00085   0.00159  -3.11076
   D92        0.01719   0.00007   0.00100   0.00432   0.00232   0.01951
   D93        0.02616  -0.00058   0.00186  -0.01100  -0.00139   0.02477
   D94       -3.12748  -0.00022   0.00108  -0.00583  -0.00066  -3.12815
   D95        0.02175  -0.00043   0.00156  -0.00778  -0.00077   0.02098
   D96       -2.84810  -0.00071   0.00005  -0.01137  -0.00318  -2.85128
   D97       -3.11383   0.00009   0.00170   0.00022   0.00171  -3.11212
   D98        0.29951  -0.00019   0.00019  -0.00336  -0.00070   0.29880
   D99       -0.01368   0.00033  -0.00096   0.00662   0.00097  -0.01271
   D100       3.12863   0.00023  -0.00117   0.00232  -0.00049   3.12814
   D101       3.13992  -0.00002  -0.00019   0.00149   0.00026   3.14018
   D102      -0.00095  -0.00013  -0.00039  -0.00281  -0.00121  -0.00216
   D103      -0.00469   0.00006  -0.00034   0.00062  -0.00013  -0.00482
   D104       2.81261   0.00047   0.00140   0.00474   0.00285   2.81546
   D105       3.13617   0.00016  -0.00014   0.00502   0.00137   3.13754
   D106      -0.32972   0.00057   0.00160   0.00913   0.00435  -0.32537
   D107       0.96920  -0.00010  -0.00180   0.00217  -0.00109   0.96811
   D108       3.00888   0.00168   0.00618   0.00995   0.00896   3.01785
   D109      -1.16256  -0.00058  -0.00551  -0.00913  -0.00875  -1.17131
   D110      -1.81746  -0.00053  -0.00352  -0.00240  -0.00410  -1.82156
   D111       0.22223   0.00125   0.00445   0.00537   0.00596   0.22818
   D112       2.33397  -0.00101  -0.00724  -0.01370  -0.01175   2.32221
   D113      -0.14085  -0.00209  -0.01440  -0.07843  -0.03848  -0.17933
   D114       1.87438  -0.00048   0.00330  -0.02920  -0.00452   1.86986
   D115       0.26210   0.00276   0.02066   0.10703   0.05389   0.31599
   D116      -1.94952   0.00366   0.00275   0.09335   0.03077  -1.91875
   D117      -2.24659  -0.00073  -0.01235  -0.01884  -0.01793  -2.26452
   D118       1.97079  -0.00037  -0.01721  -0.01575  -0.02157   1.94923
   D119      -0.10257  -0.00154  -0.00735  -0.01135  -0.01069  -0.11327
   D120      -0.25140  -0.00054   0.01797   0.00667   0.02003  -0.23137
   D121      -2.31720  -0.00018   0.01311   0.00977   0.01639  -2.30081
   D122       1.89262  -0.00134   0.02297   0.01416   0.02727   1.91989
   D123       3.05914   0.00103  -0.00510   0.01161  -0.00156   3.05758
   D124       1.07090  -0.00064   0.00217  -0.01178  -0.00130   1.06960
   D125      -1.09114   0.00078  -0.00313   0.00981  -0.00001  -1.09115
   D126      -1.08395   0.00038  -0.00267   0.00217  -0.00202  -1.08597
   D127      -3.07218  -0.00129   0.00460  -0.02122  -0.00177  -3.07395
   D128       1.04897   0.00013  -0.00070   0.00037  -0.00047   1.04849
   D129       0.99922   0.00039  -0.00304   0.00248  -0.00246   0.99676
   D130      -0.98902  -0.00129   0.00423  -0.02091  -0.00220  -0.99122
   D131       3.13213   0.00014  -0.00107   0.00068  -0.00091   3.13122
   D132      -0.66863  -0.00030  -0.00415  -0.02763  -0.01255  -0.68118
   D133      -2.73049  -0.00068  -0.00261  -0.03795  -0.01420  -2.74469
   D134       1.52820  -0.00170   0.00150  -0.06329  -0.01774   1.51046
   D135       1.48001  -0.00048  -0.00273  -0.02841  -0.01121   1.46880
   D136      -0.58185  -0.00085  -0.00119  -0.03873  -0.01286  -0.59471
   D137      -2.60635  -0.00187   0.00292  -0.06407  -0.01640  -2.62275
   D138      -2.84015   0.00061  -0.01022  -0.01048  -0.01332  -2.85347
   D139       1.38119   0.00023  -0.00868  -0.02080  -0.01497   1.36621
   D140      -0.64332  -0.00079  -0.00457  -0.04614  -0.01851  -0.66183
   D141       1.63475  -0.00038  -0.02241  -0.05114  -0.03783   1.59692
   D142      -1.43009  -0.00087  -0.01781  -0.08033  -0.04170  -1.47179
   D143      -2.42485  -0.00301  -0.01736  -0.09643  -0.04652  -2.47137
   D144       0.79350  -0.00349  -0.01276  -0.12562  -0.05040   0.74310
   D145      -0.38665  -0.00184  -0.01936  -0.08085  -0.04374  -0.43039
   D146       2.83170  -0.00232  -0.01476  -0.11005  -0.04761   2.78408
   D147      -0.13125  -0.00280  -0.01913  -0.06173  -0.03697  -0.16822
   D148       2.93439  -0.00261  -0.02350  -0.03383  -0.03311   2.90128
   D149       3.04541  -0.00012  -0.00664   0.00850  -0.00414   3.04127
   D150      -0.01846  -0.00037  -0.00190  -0.00365  -0.00305  -0.02151
   D151      -0.02381  -0.00017  -0.00247  -0.01786  -0.00777  -0.03159
   D152      -3.08769  -0.00041   0.00227  -0.03001  -0.00668  -3.09437
   D153      -0.00197   0.00106   0.00530   0.00302   0.00665   0.00469
   D154       1.96150   0.00141   0.00575   0.00736   0.00853   1.97002
   D155      -1.95099   0.00000  -0.00076  -0.00992  -0.00285  -1.95384
         Item               Value     Threshold  Converged?
 Maximum Force            0.017986     0.000450     NO 
 RMS     Force            0.002335     0.000300     NO 
 Maximum Displacement     0.259710     0.001800     NO 
 RMS     Displacement     0.055842     0.001200     NO 
 Predicted change in Energy=-5.098680D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.485593    0.617532    0.728508
      2          6           0       -5.290372    0.409063   -0.596923
      3          6           0       -4.996441   -0.946279   -1.282854
      4          6           0       -3.523374   -1.149086   -1.689025
      5          8           0       -2.829141   -0.062072   -1.924244
      6          8           0       -3.077278   -2.351614   -1.825939
      7          6           0       -1.817058    5.060199    1.062604
      8          6           0       -1.903727    4.095928   -0.162939
      9          6           0       -0.853627    3.019058   -0.203652
     10          6           0       -0.944083    1.668585   -0.490317
     11          7           0        0.511587    3.265952    0.008298
     12          6           0        1.200817    2.101663   -0.149098
     13          7           0        0.348672    1.100760   -0.451442
     14          6           0        5.632314    1.513622    1.634376
     15          6           0        6.058959    0.478060    0.545605
     16          6           0        4.894080   -0.104283   -0.210463
     17          6           0        3.592301   -0.364653    0.173001
     18          7           0        4.953414   -0.504079   -1.554466
     19          6           0        3.723897   -0.949927   -1.948325
     20          7           0        2.867069   -0.874739   -0.918282
     21          1           0       -3.835116   -0.251643    0.914697
     22          1           0       -5.154627    0.748796    1.596566
     23          1           0       -3.834157    1.500420    0.669986
     24          1           0       -6.375641    0.459484   -0.383075
     25          1           0       -5.096459    1.219232   -1.312307
     26          1           0       -5.317045   -1.800996   -0.668370
     27          1           0       -5.582709   -1.038834   -2.211322
     28          1           0       -0.995874    4.807309    1.744967
     29          1           0       -2.735837    5.019491    1.657444
     30          1           0       -1.685967    6.102074    0.748745
     31          1           0       -2.878544    3.601601   -0.193732
     32          1           0       -1.868944    4.668218   -1.100789
     33          1           0       -1.831617    1.102260   -0.780820
     34          1           0        0.916978    4.169095    0.223471
     35          1           0        2.272158    2.020630   -0.068201
     36          1           0        4.547588    1.654144    1.669517
     37          1           0        5.955341    1.199822    2.632706
     38          1           0        6.083583    2.492818    1.440715
     39          1           0        6.637689   -0.332171    1.008419
     40          1           0        6.756457    0.941891   -0.164695
     41          1           0        3.134945   -0.231887    1.139343
     42          1           0        5.775579   -0.459722   -2.144748
     43          1           0        3.494865   -1.304318   -2.941391
     44          8           0       -0.487263   -1.344253   -2.279049
     45          1           0       -1.060814   -2.174307   -2.215068
     46          1           0       -1.166680   -0.587030   -2.279246
     47          6           0       -2.790680   -1.443935    3.440477
     48          1           0       -2.846925   -2.526948    3.243656
     49          1           0       -2.597792   -1.304360    4.517308
     50          1           0       -3.785486   -1.035678    3.219075
     51          6           0       -1.751706   -0.716137    2.560314
     52          1           0       -1.816956    0.363681    2.753459
     53          1           0       -2.030287   -0.829894    1.499237
     54          6           0       -0.240826   -1.121379    2.709842
     55          1           0        0.059714   -1.320672    3.750377
     56          1           0        0.358148   -0.268928    2.352621
     57          6           0        0.083555   -2.303830    1.809032
     58          8           0        0.519935   -2.177608    0.607931
     59          7           0       -0.176199   -3.567822    2.260999
     60          1           0       -0.038594   -4.346581    1.615974
     61          1           0       -0.559616   -3.723576    3.183844
     62         30           0        0.834340   -0.872491   -0.824823
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1855592      0.1007636      0.0885835
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2946.2532327986 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19658 LenP2D=   73785.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.002305   -0.000210    0.000992 Ang=   0.29 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.42544887     A.U. after   11 cycles
            NFock= 11  Conv=0.87D-08     -V/T= 1.9698
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19658 LenP2D=   73785.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.006758595   -0.000813971    0.001339814
      3        6          -0.000861878   -0.002286523   -0.002265652
      4        6          -0.009182140   -0.002601249   -0.002904421
      5        8           0.016902544   -0.002318814    0.001953765
      6        8           0.009447280    0.003005288    0.003616800
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.001034133    0.000088380   -0.001741293
      9        6          -0.001692616    0.002960111    0.000173672
     10        6          -0.002964492   -0.001027741   -0.000119244
     11        7          -0.000708888    0.002217581    0.000027078
     12        6           0.003490745   -0.002186332   -0.000637655
     13        7          -0.000006647    0.002275577    0.001689539
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.001500537   -0.000134868    0.000112517
     16        6           0.003039871   -0.001268291    0.000707541
     17        6          -0.002607538    0.000796042   -0.000244373
     18        7           0.002464689    0.001435061    0.000745006
     19        6          -0.002199467   -0.001973950   -0.002404985
     20        7           0.002910277    0.002007426   -0.001564555
     21        1          -0.004669663    0.003996349    0.000205007
     22        1           0.002650980   -0.000896414   -0.002950799
     23        1          -0.000907705   -0.000325273    0.000316322
     24        1           0.004495013   -0.001691588   -0.000061458
     25        1           0.003143189   -0.001842089    0.001729123
     26        1           0.002913277    0.001795658    0.001824364
     27        1           0.000182667    0.002337174    0.000267674
     28        1           0.000708738   -0.000467209   -0.000519144
     29        1          -0.000258455   -0.000270273   -0.000494034
     30        1           0.000632978   -0.000428217   -0.000331308
     31        1          -0.000771238   -0.001474346    0.001730577
     32        1           0.002456140    0.001185356    0.000855887
     33        1           0.003819619    0.000234008   -0.000170515
     34        1          -0.000165050   -0.000348790   -0.000095862
     35        1           0.000005331   -0.000362118    0.000387942
     36        1          -0.000496062   -0.000092803   -0.000474511
     37        1          -0.000000178   -0.000391097   -0.000378021
     38        1          -0.000118802   -0.000173200   -0.000293499
     39        1          -0.001525825   -0.001059640    0.001278080
     40        1          -0.001294074    0.001725979   -0.000612439
     41        1           0.000745896    0.000142073    0.000462877
     42        1           0.000418401    0.000073285   -0.000068949
     43        1          -0.000349306    0.000381158    0.000316964
     44        8           0.003289078   -0.006348650    0.015294366
     45        1          -0.000868420    0.012693981   -0.002629800
     46        1          -0.016642623   -0.003071580   -0.009186152
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.001781967    0.002199058   -0.000472144
     49        1           0.000329515    0.000869412   -0.003294164
     50        1           0.001060067   -0.000877150    0.001528548
     51        6          -0.000179277    0.002475621   -0.002623990
     52        1           0.000197676   -0.001483664    0.001730032
     53        1           0.001626408   -0.001121114    0.004042706
     54        6           0.002923474    0.002298115   -0.004418986
     55        1          -0.004773795    0.000002957   -0.002395682
     56        1          -0.000590836   -0.003584871    0.001187964
     57        6          -0.009012254   -0.020336307    0.002155804
     58        8          -0.001456995    0.001050228    0.010741507
     59        7           0.006613645    0.015827587   -0.005644025
     60        1          -0.001736090    0.001482454    0.005021761
     61        1          -0.000075446   -0.002358289   -0.000027836
     62       30          -0.006887570    0.002487911   -0.011820396
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.020336307 RMS     0.004000594

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.015461750 RMS     0.002144960
 Search for a local minimum.
 Step number   7 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    6    7
 DE= -5.04D-03 DEPred=-5.10D-03 R= 9.89D-01
 TightC=F SS=  1.41D+00  RLast= 2.98D-01 DXNew= 4.0363D+00 8.9407D-01
 Trust test= 9.89D-01 RLast= 2.98D-01 DXMaxT set to 2.40D+00
 ITU=  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00237   0.00242   0.00296   0.00322   0.00333
     Eigenvalues ---    0.00354   0.00444   0.00509   0.00658   0.00766
     Eigenvalues ---    0.00791   0.00802   0.00833   0.00935   0.01029
     Eigenvalues ---    0.01193   0.01384   0.01652   0.01671   0.01823
     Eigenvalues ---    0.01959   0.02277   0.02315   0.02335   0.02352
     Eigenvalues ---    0.02363   0.02505   0.02525   0.02589   0.02725
     Eigenvalues ---    0.02736   0.02743   0.02999   0.03260   0.03491
     Eigenvalues ---    0.03654   0.03835   0.03887   0.03937   0.03988
     Eigenvalues ---    0.04590   0.04670   0.04880   0.05085   0.05181
     Eigenvalues ---    0.05234   0.05332   0.05337   0.05368   0.05413
     Eigenvalues ---    0.05470   0.05480   0.05533   0.05613   0.05635
     Eigenvalues ---    0.05935   0.06454   0.07277   0.07668   0.08453
     Eigenvalues ---    0.08494   0.08956   0.09258   0.09608   0.09700
     Eigenvalues ---    0.09800   0.09990   0.11772   0.12021   0.12377
     Eigenvalues ---    0.12612   0.12864   0.12987   0.13027   0.13180
     Eigenvalues ---    0.14134   0.15274   0.15707   0.15930   0.15951
     Eigenvalues ---    0.15987   0.15990   0.15996   0.15998   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16005
     Eigenvalues ---    0.16036   0.16240   0.16448   0.18560   0.19777
     Eigenvalues ---    0.20769   0.21316   0.21538   0.21661   0.22124
     Eigenvalues ---    0.22351   0.22704   0.22756   0.23062   0.23430
     Eigenvalues ---    0.23807   0.24362   0.24444   0.24864   0.24956
     Eigenvalues ---    0.25163   0.27863   0.28228   0.28333   0.28530
     Eigenvalues ---    0.28921   0.29114   0.29549   0.29940   0.32357
     Eigenvalues ---    0.32737   0.34496   0.35627   0.36816   0.37091
     Eigenvalues ---    0.37216   0.37226   0.37228   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37237   0.37264   0.38646
     Eigenvalues ---    0.43322   0.43536   0.46235   0.47043   0.47243
     Eigenvalues ---    0.47668   0.47687   0.47745   0.48389   0.50596
     Eigenvalues ---    0.51002   0.52396   0.58373   0.59597   0.59886
     Eigenvalues ---    0.62906   0.75842   0.77304   0.798951000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.25500200D-02 EMin= 2.36755398D-03
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.15565274 RMS(Int)=  0.02177969
 Iteration  2 RMS(Cart)=  0.02724903 RMS(Int)=  0.00513022
 Iteration  3 RMS(Cart)=  0.00895829 RMS(Int)=  0.00075962
 Iteration  4 RMS(Cart)=  0.00003993 RMS(Int)=  0.00075937
 New curvilinear step failed, DQL= 7.29D-06 SP=-6.71D-03.
 ITry= 1 IFail=1 DXMaxC= 8.20D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15030370 RMS(Int)=  0.02037643
 Iteration  2 RMS(Cart)=  0.02665064 RMS(Int)=  0.00412613
 Iteration  3 RMS(Cart)=  0.00773643 RMS(Int)=  0.00071706
 Iteration  4 RMS(Cart)=  0.00002866 RMS(Int)=  0.00071690
 New curvilinear step failed, DQL= 3.57D-05 SP=-1.01D-03.
 ITry= 2 IFail=1 DXMaxC= 7.89D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14501577 RMS(Int)=  0.01898888
 Iteration  2 RMS(Cart)=  0.02553579 RMS(Int)=  0.00324503
 Iteration  3 RMS(Cart)=  0.00608568 RMS(Int)=  0.00067680
 Iteration  4 RMS(Cart)=  0.00001557 RMS(Int)=  0.00067675
 New curvilinear step failed, DQL= 5.01D-05 SP=-3.88D-04.
 ITry= 3 IFail=1 DXMaxC= 7.59D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13980218 RMS(Int)=  0.01761714
 Iteration  2 RMS(Cart)=  0.02445217 RMS(Int)=  0.00237905
 Iteration  3 RMS(Cart)=  0.00438561 RMS(Int)=  0.00063889
 Iteration  4 RMS(Cart)=  0.00000391 RMS(Int)=  0.00063889
 New curvilinear step failed, DQL= 7.14D-05 SP=-4.64D-05.
 ITry= 4 IFail=1 DXMaxC= 7.28D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13467800 RMS(Int)=  0.01626130
 Iteration  2 RMS(Cart)=  0.02346465 RMS(Int)=  0.00153572
 Iteration  3 RMS(Cart)=  0.00269539 RMS(Int)=  0.00060326
 New curvilinear step failed, DQL= 4.32D-05 SP=-2.03D-02.
 ITry= 5 IFail=1 DXMaxC= 6.97D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12965992 RMS(Int)=  0.01492153
 Iteration  2 RMS(Cart)=  0.02257793 RMS(Int)=  0.00078505
 Iteration  3 RMS(Cart)=  0.00102493 RMS(Int)=  0.00056984
 New curvilinear step failed, DQL= 1.33D-05 SP=-4.67D-02.
 ITry= 6 IFail=1 DXMaxC= 6.67D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12476707 RMS(Int)=  0.01359809
 Iteration  2 RMS(Cart)=  0.02128426 RMS(Int)=  0.00054816
 Iteration  3 RMS(Cart)=  0.00020223 RMS(Int)=  0.00053854
 New curvilinear step failed, DQL= 8.81D-07 SP=-2.23D-01.
 ITry= 7 IFail=1 DXMaxC= 6.36D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12002102 RMS(Int)=  0.01229131
 Iteration  2 RMS(Cart)=  0.01929760 RMS(Int)=  0.00051613
 Iteration  3 RMS(Cart)=  0.00016911 RMS(Int)=  0.00050929
 New curvilinear step failed, DQL= 6.47D-07 SP=-2.41D-01.
 ITry= 8 IFail=1 DXMaxC= 6.05D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11544597 RMS(Int)=  0.01100184
 Iteration  2 RMS(Cart)=  0.01734304 RMS(Int)=  0.00048672
 Iteration  3 RMS(Cart)=  0.00013953 RMS(Int)=  0.00048201
 New curvilinear step failed, DQL= 4.75D-07 SP=-2.59D-01.
 ITry= 9 IFail=1 DXMaxC= 5.75D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11106932 RMS(Int)=  0.00973066
 Iteration  2 RMS(Cart)=  0.01542234 RMS(Int)=  0.00045975
 Iteration  3 RMS(Cart)=  0.00011335 RMS(Int)=  0.00045662
 New curvilinear step failed, DQL= 3.46D-07 SP=-2.77D-01.
 ITry=10 IFail=1 DXMaxC= 5.44D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03365363 RMS(Int)=  0.04062426 XScale=  5.00419452
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.03367802 RMS(Int)=  0.03054696 XScale=  2.50271629
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.03379661 RMS(Int)=  0.02060186 XScale=  1.66809469
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.03415129 RMS(Int)=  0.01096939 XScale=  1.25025703
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.03535785 RMS(Int)=  0.00314967 XScale=  0.99812091
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00707157 RMS(Int)=  0.00898423 XScale=  1.19036543
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00713261 RMS(Int)=  0.00698919 XScale=  1.13586197
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00721715 RMS(Int)=  0.00497066 XScale=  1.08602121
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00734835 RMS(Int)=  0.00290415 XScale=  1.04023091
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00762887 RMS(Int)=  0.00096390 XScale=  0.99801140
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00152577 RMS(Int)=  0.00243211 XScale=  1.03158727
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00153418 RMS(Int)=  0.00195371 XScale=  1.02311140
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00154444 RMS(Int)=  0.00147415 XScale=  1.01482375
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00155833 RMS(Int)=  0.00101967 XScale=  1.00677907
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00158642 RMS(Int)=  0.00073576 XScale=  0.99919014
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00025906 RMS(Int)=  0.00072721 XScale=  0.99978524
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00001439 RMS(Int)=  0.00072696 XScale=  0.99982035
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00001456 RMS(Int)=  0.00072674 XScale=  0.99985437
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00001477 RMS(Int)=  0.00072656 XScale=  0.99988681
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00001505 RMS(Int)=  0.00072642 XScale=  0.99991663
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00001549 RMS(Int)=  0.00072632 XScale=  0.99994047
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00000201 RMS(Int)=  0.00072632 XScale=  0.99993311
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000013 RMS(Int)=  0.00072632 XScale=  0.99993287
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00000013 RMS(Int)=  0.00072633 XScale=  0.99993265
 RedQX1 iteration     5 Try  3 RMS(Cart)=  0.00000013 RMS(Int)=  0.00072633 XScale=  0.99993244
 RedQX1 iteration     5 Try  4 RMS(Cart)=  0.00000014 RMS(Int)=  0.00072633 XScale=  0.99993227
 RedQX1 iteration     5 Try  5 RMS(Cart)=  0.00000014 RMS(Int)=  0.00072633 XScale=  0.99993216
 RedQX1 iteration     5 Try  6 RMS(Cart)=  0.00000002 RMS(Int)=  0.00072633 XScale=  0.99993224
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00008522 RMS(Int)=  0.00008701 XScale=  5.05759317
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00008583 RMS(Int)=  0.00006688 XScale=  2.53318441
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00008668 RMS(Int)=  0.00004758 XScale=  1.69192068
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00008800 RMS(Int)=  0.00003057 XScale=  1.27145198
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00009088 RMS(Int)=  0.00002179 XScale=  1.01920326
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000616 RMS(Int)=  0.00002163 XScale=  1.01973596
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41435  -0.00164   0.00000   0.00000  -0.00004  -8.41439
    Y1        1.14102   0.00180   0.00000   0.00000   0.00002   1.14103
    Z1        1.49731   0.00049   0.00000   0.00000   0.00002   1.49733
    X7       -2.79386   0.00149   0.00000   0.00000   0.00001  -2.79385
    Y7        8.99120   0.00076   0.00000   0.00000  -0.00002   8.99118
    Z7        3.25693   0.00000   0.00000   0.00000  -0.00002   3.25692
   X14       10.67110  -0.00066   0.00000   0.00000   0.00001  10.67111
   Y14        1.10933   0.00017   0.00000   0.00000   0.00000   1.10933
   Z14        4.16559  -0.00013   0.00000   0.00000   0.00002   4.16560
   X47       -5.76904  -0.00024   0.00000   0.00000   0.00002  -5.76902
   Y47       -3.52320   0.00171   0.00000   0.00000   0.00000  -3.52320
   Z47        6.28753   0.00023   0.00000   0.00000  -0.00002   6.28751
    R1        2.95662  -0.00318  -0.00920  -0.00627  -0.01482   2.94180
    R2        2.08149  -0.00580   0.00202  -0.01065  -0.00863   2.07286
    R3        2.08587  -0.00402  -0.00660  -0.00918  -0.01578   2.07009
    R4        2.07637  -0.00082  -0.00304  -0.00260  -0.00565   2.07072
    R5        2.92380  -0.00271  -0.01182  -0.00350  -0.01480   2.90899
    R6        2.09247  -0.00460  -0.00331  -0.01177  -0.01508   2.07739
    R7        2.07504  -0.00159  -0.00203  -0.00393  -0.00596   2.06908
    R8        2.91290  -0.00204  -0.00774  -0.00624  -0.01393   2.89897
    R9        2.07949  -0.00171  -0.00168  -0.00489  -0.00657   2.07291
   R10        2.08241  -0.00021  -0.00032  -0.00157  -0.00189   2.08053
   R11        2.47755   0.00345  -0.00610   0.00515  -0.00139   2.47616
   R12        2.43754  -0.00336  -0.00523  -0.00375  -0.00884   2.42870
   R13        3.36211  -0.01144  -0.33141  -0.17389  -0.50560   2.85651
   R14        3.89531  -0.00700  -0.26457  -0.13474  -0.39893   3.49638
   R15        2.95141  -0.00218  -0.01112  -0.00298  -0.01462   2.93679
   R16        2.07347   0.00034  -0.00171   0.00006  -0.00165   2.07182
   R17        2.06979  -0.00002  -0.00099  -0.00090  -0.00189   2.06790
   R18        2.07112  -0.00023  -0.00135  -0.00094  -0.00229   2.06883
   R19        2.84341  -0.00182  -0.00631  -0.00396  -0.01101   2.83240
   R20        2.06627   0.00106   0.00139   0.00117   0.00256   2.06883
   R21        2.07723   0.00032   0.00040  -0.00045  -0.00005   2.07718
   R22        2.61448   0.00009  -0.00294  -0.00020  -0.00338   2.61110
   R23        2.65215   0.00151  -0.00013   0.00157   0.00126   2.65341
   R24        2.66924  -0.00116  -0.00539  -0.00353  -0.00919   2.66005
   R25        2.06390  -0.00323  -0.00529  -0.00729  -0.01259   2.05131
   R26        2.57404   0.00330  -0.00195   0.00437   0.00198   2.57602
   R27        1.91442  -0.00040  -0.00151  -0.00071  -0.00222   1.91220
   R28        2.54894   0.00056  -0.00104  -0.00012  -0.00129   2.54765
   R29        2.03607   0.00011  -0.00038  -0.00024  -0.00062   2.03545
   R30        3.90447   0.00141   0.00541   0.00636   0.01107   3.91554
   R31        2.95175  -0.00128  -0.00926  -0.00003  -0.00908   2.94267
   R32        2.06803   0.00046  -0.00087   0.00028  -0.00060   2.06743
   R33        2.06964  -0.00018  -0.00188  -0.00090  -0.00278   2.06686
   R34        2.07007  -0.00019  -0.00199  -0.00080  -0.00278   2.06728
   R35        2.84572  -0.00120  -0.00646  -0.00056  -0.00633   2.83939
   R36        2.07492   0.00064   0.00078   0.00025   0.00103   2.07594
   R37        2.07540   0.00020   0.00035  -0.00066  -0.00031   2.07510
   R38        2.61129   0.00131  -0.00133   0.00104   0.00081   2.61210
   R39        2.65216   0.00042  -0.00187   0.00058  -0.00151   2.65064
   R40        2.65710  -0.00010  -0.00109  -0.00170  -0.00192   2.65517
   R41        2.03584   0.00008  -0.00057   0.00003  -0.00054   2.03530
   R42        2.58113   0.00352  -0.00152   0.00521   0.00325   2.58438
   R43        1.91447   0.00039  -0.00108   0.00047  -0.00061   1.91386
   R44        2.53590   0.00107  -0.00224   0.00101  -0.00130   2.53459
   R45        2.03900  -0.00032  -0.00093  -0.00077  -0.00170   2.03730
   R46        3.84536   0.00305   0.02039   0.01294   0.03397   3.87933
   R47        1.91044  -0.01322  -0.00651  -0.01092  -0.01722   1.89322
   R48        1.92251  -0.00212   0.03595   0.01347   0.04930   1.97181
   R49        3.81892  -0.00765   0.00153  -0.04120  -0.04031   3.77861
   R50        2.08283  -0.00216  -0.00509  -0.00526  -0.01035   2.07249
   R51        2.08406  -0.00321  -0.00538  -0.00719  -0.01257   2.07150
   R52        2.07468  -0.00162  -0.00240  -0.00433  -0.00673   2.06796
   R53        2.91768  -0.00393  -0.00252  -0.00887  -0.01046   2.90722
   R54        2.07661  -0.00094   0.00363  -0.00144   0.00219   2.07880
   R55        2.08422  -0.00432  -0.00534  -0.01001  -0.01535   2.06886
   R56        2.96954  -0.00467  -0.00468  -0.01293  -0.01651   2.95303
   R57        2.08106  -0.00324  -0.00688  -0.00680  -0.01368   2.06738
   R58        2.08132  -0.00334  -0.00262  -0.00828  -0.01090   2.07042
   R59        2.87516  -0.00444  -0.00659  -0.00796  -0.01478   2.86038
   R60        2.42666  -0.00141  -0.00242  -0.00299  -0.00514   2.42152
   R61        2.58376  -0.01546  -0.01142  -0.02150  -0.03292   2.55084
   R62        3.71030   0.00927  -0.11886   0.25740   0.13889   3.84919
   R63        1.92850  -0.00477  -0.00393  -0.00776  -0.01168   1.91682
   R64        1.91125   0.00053  -0.00052   0.00075   0.00023   1.91148
    A1        1.91965  -0.00022   0.00868   0.00593   0.01453   1.93418
    A2        1.95012  -0.00010  -0.00432  -0.00320  -0.00749   1.94264
    A3        1.94648   0.00057   0.00425   0.00319   0.00734   1.95382
    A4        1.89531  -0.00075  -0.00940  -0.00974  -0.01910   1.87622
    A5        1.86810   0.00070  -0.00113   0.00620   0.00486   1.87295
    A6        1.88146  -0.00019   0.00157  -0.00249  -0.00090   1.88056
    A7        1.97640   0.00130   0.01360   0.00943   0.02357   1.99997
    A8        1.91184  -0.00075  -0.00109  -0.00518  -0.00668   1.90516
    A9        1.94203  -0.00128  -0.00178  -0.01184  -0.01373   1.92830
   A10        1.88779  -0.00018   0.00673  -0.00384   0.00267   1.89045
   A11        1.90069  -0.00058  -0.00293  -0.00655  -0.00956   1.89113
   A12        1.83932   0.00153  -0.01633   0.01886   0.00256   1.84188
   A13        1.99723   0.00076  -0.00579   0.00985   0.00404   2.00127
   A14        1.95788  -0.00146   0.00389  -0.00983  -0.00605   1.95183
   A15        1.92414  -0.00083   0.00350  -0.01070  -0.00708   1.91706
   A16        1.90009  -0.00029   0.00921  -0.00838   0.00088   1.90097
   A17        1.84976   0.00016   0.00519  -0.00183   0.00334   1.85310
   A18        1.82374   0.00184  -0.01698   0.02250   0.00550   1.82923
   A19        2.03110   0.00406  -0.00153   0.01724   0.01631   2.04741
   A20        2.07274   0.00085   0.01319   0.00063   0.01526   2.08799
   A21        2.17825  -0.00486  -0.01119  -0.01753  -0.03091   2.14734
   A22        1.86079   0.00007  -0.00057   0.00467   0.00093   1.86172
   A23        1.85268   0.00112   0.00841  -0.00572  -0.00006   1.85262
   A24        1.96842  -0.00106  -0.00404  -0.00502  -0.00907   1.95935
   A25        1.93549  -0.00043   0.00053  -0.00079  -0.00026   1.93523
   A26        1.94856  -0.00029   0.00031  -0.00122  -0.00093   1.94763
   A27        1.85615   0.00089   0.00169   0.00441   0.00610   1.86225
   A28        1.88354   0.00038   0.00108  -0.00074   0.00031   1.88386
   A29        1.86627   0.00066   0.00073   0.00408   0.00481   1.87108
   A30        2.00906  -0.00138   0.00294  -0.01059  -0.00882   2.00024
   A31        1.92911  -0.00055  -0.00023  -0.00533  -0.00524   1.92387
   A32        1.92442  -0.00004   0.00489  -0.00215   0.00304   1.92746
   A33        1.87326   0.00051   0.00302  -0.00106   0.00228   1.87554
   A34        1.90439   0.00038   0.00413   0.00042   0.00492   1.90931
   A35        1.81270   0.00137  -0.01679   0.02217   0.00523   1.81793
   A36        2.28971  -0.00033   0.00048   0.00010   0.00088   2.29059
   A37        2.15183   0.00106   0.00011   0.00184   0.00136   2.15320
   A38        1.84067  -0.00072  -0.00084  -0.00157  -0.00212   1.83855
   A39        1.90377   0.00095   0.00101   0.00139   0.00200   1.90577
   A40        2.23241   0.00130   0.00962   0.00653   0.01625   2.24866
   A41        2.14434  -0.00226  -0.01171  -0.00776  -0.01932   2.12502
   A42        1.90116   0.00026   0.00003   0.00088   0.00079   1.90195
   A43        2.18727  -0.00011  -0.00073  -0.00026  -0.00093   2.18635
   A44        2.19454  -0.00015   0.00062  -0.00054   0.00013   2.19467
   A45        1.91825  -0.00168  -0.00125  -0.00330  -0.00464   1.91361
   A46        2.16366   0.00107   0.00069   0.00307   0.00377   2.16743
   A47        2.20087   0.00062   0.00071   0.00040   0.00112   2.20199
   A48        1.86092   0.00119   0.00103   0.00259   0.00388   1.86479
   A49        2.20692  -0.00276   0.00843  -0.00842   0.00037   2.20729
   A50        2.21516   0.00156  -0.00970   0.00589  -0.00454   2.21062
   A51        1.95870  -0.00059  -0.00289  -0.00251  -0.00540   1.95330
   A52        1.94428  -0.00049   0.00008  -0.00198  -0.00191   1.94237
   A53        1.93572  -0.00010   0.00102  -0.00068   0.00034   1.93605
   A54        1.87535   0.00052   0.00097   0.00205   0.00302   1.87837
   A55        1.87468   0.00030   0.00043   0.00079   0.00122   1.87589
   A56        1.87105   0.00046   0.00054   0.00273   0.00327   1.87433
   A57        1.97692  -0.00049   0.00357  -0.00259   0.00232   1.97924
   A58        1.91705  -0.00033   0.00212  -0.00513  -0.00309   1.91396
   A59        1.92227  -0.00022   0.00326  -0.00248   0.00008   1.92235
   A60        1.91133  -0.00007   0.00428  -0.00449  -0.00066   1.91067
   A61        1.90697  -0.00003   0.00240  -0.00273  -0.00076   1.90622
   A62        1.82297   0.00128  -0.01720   0.01910   0.00208   1.82505
   A63        2.29464  -0.00154  -0.00213  -0.00536  -0.00578   2.28886
   A64        2.16308   0.00133   0.00140   0.00577   0.00555   2.16863
   A65        1.82544   0.00020   0.00071  -0.00042   0.00014   1.82558
   A66        1.91652   0.00051   0.00016   0.00108   0.00090   1.91742
   A67        2.24674  -0.00116  -0.00051  -0.00602  -0.00640   2.24034
   A68        2.11989   0.00064   0.00032   0.00488   0.00533   2.12521
   A69        1.90823  -0.00052  -0.00149   0.00022  -0.00101   1.90722
   A70        2.18929   0.00009  -0.00033  -0.00070  -0.00116   2.18813
   A71        2.18560   0.00043   0.00183   0.00053   0.00222   2.18783
   A72        1.91254  -0.00039   0.00202  -0.00212   0.00030   1.91284
   A73        2.16963   0.00056  -0.00040   0.00320   0.00259   2.17222
   A74        2.20102  -0.00017  -0.00162  -0.00108  -0.00291   2.19811
   A75        1.86161   0.00021  -0.00130   0.00147  -0.00007   1.86153
   A76        2.07053  -0.00016   0.00207  -0.00143   0.00209   2.07263
   A77        2.30925   0.00004   0.00076   0.00212   0.00146   2.31071
   A78        1.80519  -0.00210   0.03788  -0.02994   0.00659   1.81178
   A79        2.11431  -0.00170   0.01323  -0.01349  -0.00184   2.11247
   A80        1.83706   0.00303   0.02394   0.04571   0.06663   1.90369
   A81        2.26213   0.00317  -0.03598   0.02062  -0.01826   2.24387
   A82        2.57477   0.00230  -0.00894   0.01781   0.00628   2.58105
   A83        1.88351   0.00179   0.00594   0.00596   0.01166   1.89517
   A84        1.85786   0.00065   0.00306   0.00592   0.00910   1.86697
   A85        1.97765  -0.00256  -0.00690  -0.01399  -0.02097   1.95668
   A86        1.88423  -0.00037  -0.00017  -0.00286  -0.00296   1.88127
   A87        1.95980  -0.00148  -0.00457  -0.00873  -0.01340   1.94640
   A88        1.89600   0.00213   0.00327   0.01478   0.01815   1.91415
   A89        1.89974   0.00157   0.01142   0.00987   0.02122   1.92096
   A90        1.90694   0.00122   0.01501   0.00238   0.01638   1.92332
   A91        2.06144  -0.00487  -0.03349  -0.03570  -0.06760   1.99384
   A92        1.82911   0.00015  -0.01219   0.01346   0.00094   1.83005
   A93        1.86897   0.00134   0.01339   0.00916   0.02227   1.89124
   A94        1.88368   0.00112   0.00742   0.00649   0.01326   1.89694
   A95        1.98119  -0.00235  -0.00746  -0.02650  -0.03343   1.94776
   A96        1.86756   0.00064   0.01401   0.01570   0.03009   1.89766
   A97        1.92738   0.00127  -0.01617   0.00637  -0.01217   1.91520
   A98        1.87350   0.00090  -0.00131   0.00684   0.00559   1.87910
   A99        1.93970  -0.00047   0.00635  -0.01021  -0.00427   1.93543
   A100       1.86873   0.00019   0.00634   0.01119   0.01825   1.88697
   A101       2.15297  -0.00424  -0.00086  -0.01487  -0.01397   2.13900
   A102       2.07402  -0.00130   0.00125  -0.00346  -0.00320   2.07082
   A103       2.05400   0.00555   0.00009   0.01855   0.01775   2.07175
   A104       2.50193   0.00530   0.04468   0.01962   0.06669   2.56862
   A105       2.06112   0.00211  -0.00287   0.01654   0.01367   2.07478
   A106       2.11298   0.00114  -0.00011   0.00823   0.00812   2.12110
   A107       2.10635  -0.00322   0.00282  -0.02434  -0.02153   2.08483
   A108       1.81746  -0.00217  -0.00644  -0.01200  -0.01957   1.79789
   A109       1.77140   0.00308   0.02406   0.01794   0.04219   1.81359
   A110       2.05479  -0.00049   0.01248  -0.00088   0.01294   2.06773
   A111       2.23951  -0.00101  -0.01193  -0.00508  -0.01599   2.22352
   A112       1.76475   0.00431   0.00958   0.01614   0.02735   1.79211
   A113       1.83922  -0.00396  -0.02551  -0.01693  -0.04525   1.79397
    D1        0.01850  -0.00125  -0.01411  -0.01615  -0.03033  -0.01183
    D2        2.12724  -0.00114   0.00273  -0.01843  -0.01577   2.11147
    D3       -2.12926  -0.00047  -0.01899  -0.00546  -0.02453  -2.15379
    D4       -2.08777  -0.00008  -0.00531  -0.00578  -0.01108  -2.09885
    D5        0.02097   0.00003   0.01153  -0.00806   0.00348   0.02445
    D6        2.04766   0.00070  -0.01019   0.00491  -0.00527   2.04238
    D7        2.08830  -0.00016  -0.00729  -0.00259  -0.00981   2.07848
    D8       -2.08615  -0.00005   0.00956  -0.00487   0.00475  -2.08140
    D9       -0.05946   0.00062  -0.01216   0.00810  -0.00401  -0.06347
   D10       -1.05310   0.00009  -0.03322  -0.01872  -0.05190  -1.10500
   D11        1.12269  -0.00090  -0.02209  -0.03038  -0.05249   1.07020
   D12       -3.13589  -0.00004  -0.03855  -0.01524  -0.05379   3.09351
   D13        3.10780   0.00032  -0.04528  -0.01556  -0.06093   3.04687
   D14       -0.99960  -0.00068  -0.03415  -0.02722  -0.06152  -1.06111
   D15        1.02501   0.00019  -0.05061  -0.01209  -0.06281   0.96220
   D16        1.11733  -0.00109  -0.02812  -0.03236  -0.06042   1.05691
   D17       -2.99007  -0.00209  -0.01699  -0.04402  -0.06101  -3.05108
   D18       -0.96546  -0.00122  -0.03345  -0.02889  -0.06231  -1.02777
   D19       -0.46275  -0.00066  -0.00531  -0.00707  -0.01232  -0.47508
   D20        2.72665  -0.00142  -0.01473  -0.01403  -0.02923   2.69743
   D21       -2.66884   0.00095  -0.01363   0.00541  -0.00803  -2.67687
   D22        0.52056   0.00019  -0.02305  -0.00154  -0.02494   0.49563
   D23        1.66133  -0.00112  -0.00077  -0.01577  -0.01637   1.64496
   D24       -1.43245  -0.00187  -0.01019  -0.02273  -0.03327  -1.46572
   D25        3.08941  -0.00023   0.04419   0.01197   0.05556  -3.13821
   D26       -0.10324   0.00077   0.05509   0.02004   0.07457  -0.02867
   D27       -3.06293   0.00013  -0.04195  -0.01838  -0.05993  -3.12287
   D28        0.13083  -0.00098  -0.05264  -0.02705  -0.07935   0.05149
   D29       -0.19535  -0.00156  -0.08908  -0.04933  -0.13753  -0.33288
   D30        0.01862   0.00192   0.07239   0.06035   0.13261   0.15123
   D31       -0.01369   0.00019  -0.00162  -0.00016  -0.00181  -0.01550
   D32        2.11192  -0.00057   0.00434  -0.01348  -0.00922   2.10270
   D33       -2.17702   0.00076  -0.01333   0.00909  -0.00415  -2.18117
   D34       -2.09330   0.00006  -0.00144  -0.00186  -0.00333  -2.09663
   D35        0.03230  -0.00070   0.00452  -0.01518  -0.01074   0.02156
   D36        2.02655   0.00063  -0.01315   0.00739  -0.00567   2.02088
   D37        2.11063  -0.00030  -0.00292  -0.00567  -0.00861   2.10202
   D38       -2.04695  -0.00106   0.00304  -0.01899  -0.01602  -2.06297
   D39       -0.05271   0.00027  -0.01463   0.00358  -0.01095  -0.06365
   D40        2.37203  -0.00089  -0.01816  -0.02891  -0.04704   2.32499
   D41       -0.82422  -0.00073  -0.02511  -0.01837  -0.04340  -0.86761
   D42        0.21652   0.00037  -0.02218  -0.01392  -0.03601   0.18051
   D43       -2.97972   0.00053  -0.02913  -0.00338  -0.03237  -3.01209
   D44       -1.73730  -0.00165  -0.00617  -0.03932  -0.04561  -1.78291
   D45        1.34964  -0.00150  -0.01312  -0.02877  -0.04196   1.30768
   D46        3.09564   0.00043   0.00019   0.01027   0.01051   3.10615
   D47        0.03151   0.00061   0.01746   0.00827   0.02599   0.05749
   D48        0.00144   0.00025   0.00621   0.00106   0.00728   0.00872
   D49       -3.06269   0.00043   0.02348  -0.00095   0.02276  -3.03993
   D50       -3.09817  -0.00009   0.00458  -0.00905  -0.00450  -3.10267
   D51        0.02225  -0.00008   0.00028  -0.00479  -0.00453   0.01772
   D52        0.00076   0.00002  -0.00081  -0.00080  -0.00160  -0.00084
   D53        3.12118   0.00003  -0.00512   0.00346  -0.00163   3.11954
   D54       -0.00313  -0.00044  -0.00938  -0.00094  -0.01038  -0.01351
   D55       -3.12489  -0.00038   0.00585  -0.00444   0.00148  -3.12340
   D56        3.06571  -0.00043  -0.02462   0.00168  -0.02275   3.04297
   D57       -0.05604  -0.00037  -0.00938  -0.00182  -0.01088  -0.06692
   D58       -0.00281  -0.00030  -0.00517   0.00024  -0.00492  -0.00773
   D59        3.10994   0.00023  -0.00008   0.00599   0.00594   3.11588
   D60       -3.12311  -0.00031  -0.00082  -0.00404  -0.00487  -3.12798
   D61       -0.01037   0.00021   0.00427   0.00170   0.00599  -0.00438
   D62        0.00362   0.00045   0.00885   0.00042   0.00929   0.01291
   D63        3.12525   0.00032  -0.00631   0.00372  -0.00253   3.12273
   D64       -3.10836  -0.00010   0.00363  -0.00553  -0.00189  -3.11025
   D65        0.01328  -0.00023  -0.01153  -0.00223  -0.01371  -0.00044
   D66        2.96838  -0.00232  -0.03939  -0.02278  -0.06260   2.90578
   D67        0.61712  -0.00170  -0.03544  -0.02042  -0.05673   0.56039
   D68       -1.37905   0.00130  -0.02605  -0.01135  -0.03603  -1.41508
   D69       -0.14944  -0.00223  -0.02124  -0.02688  -0.04855  -0.19799
   D70       -2.50070  -0.00161  -0.01730  -0.02452  -0.04268  -2.54338
   D71        1.78632   0.00139  -0.00791  -0.01545  -0.02198   1.76434
   D72       -0.00498  -0.00006  -0.00053  -0.00232  -0.00271  -0.00769
   D73       -2.14818   0.00062  -0.01015   0.00914  -0.00119  -2.14937
   D74        2.13646  -0.00062   0.00754  -0.00956  -0.00198   2.13447
   D75        2.09874  -0.00015  -0.00124  -0.00283  -0.00392   2.09481
   D76       -0.04446   0.00053  -0.01086   0.00863  -0.00240  -0.04687
   D77       -2.04302  -0.00071   0.00683  -0.01007  -0.00320  -2.04621
   D78       -2.10183   0.00003   0.00018  -0.00115  -0.00084  -2.10267
   D79        2.03816   0.00071  -0.00944   0.01031   0.00068   2.03884
   D80        0.03960  -0.00052   0.00824  -0.00839  -0.00011   0.03949
   D81       -0.54818   0.00030   0.00252   0.00828   0.01029  -0.53789
   D82        2.58558  -0.00001  -0.00517   0.00533  -0.00050   2.58508
   D83        1.59818  -0.00052   0.01091  -0.00352   0.00742   1.60561
   D84       -1.55124  -0.00083   0.00323  -0.00646  -0.00337  -1.55461
   D85       -2.69807   0.00095  -0.00594   0.01531   0.00913  -2.68894
   D86        0.43569   0.00064  -0.01363   0.01237  -0.00166   0.43404
   D87        3.10711   0.00028  -0.00400   0.00466   0.00031   3.10741
   D88       -0.04377  -0.00024  -0.00940  -0.00351  -0.01282  -0.05659
   D89       -0.02777   0.00053   0.00259   0.00716   0.00950  -0.01827
   D90        3.10454   0.00002  -0.00282  -0.00101  -0.00364   3.10091
   D91       -3.11076  -0.00029   0.00318  -0.00527  -0.00162  -3.11238
   D92        0.01951   0.00004   0.00463  -0.00001   0.00477   0.02428
   D93        0.02477  -0.00053  -0.00278  -0.00758  -0.01005   0.01472
   D94       -3.12815  -0.00021  -0.00133  -0.00232  -0.00365  -3.13180
   D95        0.02098  -0.00037  -0.00154  -0.00423  -0.00563   0.01535
   D96       -2.85128  -0.00069  -0.00636  -0.01141  -0.01698  -2.86825
   D97       -3.11212   0.00010   0.00341   0.00331   0.00655  -3.10557
   D98        0.29880  -0.00022  -0.00141  -0.00387  -0.00479   0.29401
   D99       -0.01271   0.00032   0.00195   0.00526   0.00697  -0.00574
   D100       3.12814   0.00019  -0.00099   0.00264   0.00145   3.12958
   D101       3.14018  -0.00001   0.00052   0.00003   0.00060   3.14078
   D102      -0.00216  -0.00013  -0.00242  -0.00259  -0.00492  -0.00708
   D103      -0.00482   0.00003  -0.00027  -0.00067  -0.00088  -0.00570
   D104       2.81546   0.00038   0.00570   0.00709   0.01273   2.82819
   D105       3.13754   0.00016   0.00273   0.00200   0.00474  -3.14091
   D106      -0.32537   0.00050   0.00870   0.00976   0.01835  -0.30702
   D107       0.96811   0.00005  -0.00218   0.00929   0.00679   0.97490
   D108       3.01785   0.00161   0.01793   0.01954   0.03680   3.05465
   D109      -1.17131  -0.00038  -0.01749   0.00815  -0.01117  -1.18248
   D110      -1.82156  -0.00038  -0.00820   0.00028  -0.00781  -1.82937
   D111       0.22818   0.00118   0.01191   0.01053   0.02220   0.25038
   D112       2.32221  -0.00082  -0.02351  -0.00086  -0.02577   2.29644
   D113      -0.17933  -0.00191  -0.07696  -0.06166  -0.13759  -0.31692
   D114       1.86986  -0.00063  -0.00905  -0.03393  -0.04483   1.82503
   D115       0.31599   0.00244   0.10778   0.07215   0.18169   0.49769
   D116      -1.91875   0.00396   0.06154   0.08012   0.14235  -1.77640
   D117      -2.26452  -0.00016  -0.03587  -0.00510  -0.04055  -2.30507
   D118       1.94923   0.00051  -0.04314  -0.00263  -0.04407   1.90516
   D119      -0.11327  -0.00095  -0.02138  -0.00497  -0.02682  -0.14008
   D120      -0.23137  -0.00149   0.04005  -0.01561   0.02388  -0.20749
   D121      -2.30081  -0.00082   0.03278  -0.01313   0.02036  -2.28045
   D122       1.91989  -0.00229   0.05454  -0.01548   0.03761   1.95750
   D123       3.05758   0.00111  -0.00312   0.01051   0.00726   3.06484
   D124       1.06960  -0.00055  -0.00261  -0.01195  -0.01469   1.05490
   D125      -1.09115   0.00063  -0.00002   0.00481   0.00479  -1.08636
   D126      -1.08597   0.00040  -0.00404   0.00101  -0.00299  -1.08895
   D127      -3.07395  -0.00126  -0.00353  -0.02144  -0.02494  -3.09889
   D128       1.04849  -0.00008  -0.00094  -0.00468  -0.00547   1.04303
   D129       0.99676   0.00044  -0.00492   0.00181  -0.00313   0.99363
   D130      -0.99122  -0.00122  -0.00441  -0.02065  -0.02509  -1.01631
   D131       3.13122  -0.00004  -0.00182  -0.00389  -0.00561   3.12561
   D132      -0.68118  -0.00046  -0.02510  -0.02946  -0.05491  -0.73609
   D133      -2.74469  -0.00063  -0.02840  -0.03284  -0.06151  -2.80619
   D134       1.51046  -0.00188  -0.03548  -0.05837  -0.09402   1.41644
   D135       1.46880  -0.00073  -0.02242  -0.03411  -0.05672   1.41207
   D136      -0.59471  -0.00089  -0.02572  -0.03750  -0.06332  -0.65803
   D137      -2.62275  -0.00214  -0.03280  -0.06302  -0.09583  -2.71858
   D138      -2.85347   0.00060  -0.02664  -0.01126  -0.03818  -2.89165
   D139       1.36621   0.00043  -0.02995  -0.01465  -0.04478   1.32144
   D140      -0.66183  -0.00082  -0.03703  -0.04017  -0.07729  -0.73911
   D141       1.59692  -0.00031  -0.07566  -0.03788  -0.11440   1.48252
   D142      -1.47179  -0.00074  -0.08341  -0.04221  -0.12537  -1.59716
   D143      -2.47137  -0.00278  -0.09304  -0.07552  -0.16953  -2.64090
   D144       0.74310  -0.00321  -0.10079  -0.07985  -0.18050   0.56260
   D145      -0.43039  -0.00185  -0.08748  -0.06623  -0.15426  -0.58465
   D146       2.78408  -0.00227  -0.09523  -0.07056  -0.16523   2.61885
   D147      -0.16822  -0.00269  -0.07394  -0.03931  -0.11053  -0.27875
   D148       2.90128  -0.00254  -0.06623  -0.03587  -0.10037   2.80091
   D149       3.04127  -0.00007  -0.00828  -0.00063  -0.00929   3.03198
   D150      -0.02151  -0.00037  -0.00610  -0.00562  -0.01210  -0.03362
   D151      -0.03159  -0.00008  -0.01554  -0.00337  -0.01854  -0.05012
   D152      -3.09437  -0.00038  -0.01337  -0.00836  -0.02135  -3.11572
   D153       0.00469   0.00101   0.01331   0.00596   0.02127   0.02596
   D154       1.97002   0.00098   0.01705   0.00157   0.02145   1.99148
   D155      -1.95384   0.00013  -0.00569  -0.00432  -0.00638  -1.96021
         Item               Value     Threshold  Converged?
 Maximum Force            0.015462     0.000450     NO 
 RMS     Force            0.002175     0.000300     NO 
 Maximum Displacement     0.822890     0.001800     NO 
 RMS     Displacement     0.170280     0.001200     NO 
 Predicted change in Energy=-1.460897D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.473266    0.745969    0.627791
      2          6           0       -5.168301    0.463003   -0.736130
      3          6           0       -4.849783   -0.915088   -1.343647
      4          6           0       -3.374451   -1.129843   -1.705095
      5          8           0       -2.666067   -0.066765   -1.996683
      6          8           0       -2.896870   -2.322384   -1.744269
      7          6           0       -1.715185    5.112429    1.172746
      8          6           0       -1.772771    4.236621   -0.109761
      9          6           0       -0.773818    3.119870   -0.148211
     10          6           0       -0.912910    1.784098   -0.473107
     11          7           0        0.593961    3.297770    0.114663
     12          6           0        1.235472    2.106229   -0.049425
     13          7           0        0.344761    1.156300   -0.398428
     14          6           0        5.655032    1.388127    1.628450
     15          6           0        6.042860    0.370146    0.515726
     16          6           0        4.860596   -0.166683   -0.240377
     17          6           0        3.555180   -0.392605    0.153966
     18          7           0        4.890927   -0.538942   -1.592397
     19          6           0        3.643687   -0.948229   -1.976061
     20          7           0        2.803110   -0.866661   -0.934081
     21          1           0       -3.865952   -0.111985    0.941305
     22          1           0       -5.208508    0.935220    1.417474
     23          1           0       -3.807764    1.614952    0.575790
     24          1           0       -6.257443    0.541137   -0.609084
     25          1           0       -4.902604    1.232372   -1.468458
     26          1           0       -5.179226   -1.734001   -0.692399
     27          1           0       -5.417321   -1.052168   -2.277048
     28          1           0       -0.949278    4.767415    1.877270
     29          1           0       -2.669606    5.084461    1.707311
     30          1           0       -1.507436    6.160837    0.935631
     31          1           0       -2.767046    3.791901   -0.220135
     32          1           0       -1.656567    4.861363   -1.006660
     33          1           0       -1.794412    1.257269   -0.824867
     34          1           0        1.031457    4.175051    0.365471
     35          1           0        2.297272    1.969240    0.068858
     36          1           0        4.574376    1.552944    1.672468
     37          1           0        5.977455    1.040911    2.614219
     38          1           0        6.128543    2.358489    1.452577
     39          1           0        6.604585   -0.464169    0.957517
     40          1           0        6.744724    0.831964   -0.191325
     41          1           0        3.120878   -0.266617    1.131468
     42          1           0        5.706807   -0.505532   -2.191503
     43          1           0        3.388808   -1.277657   -2.970446
     44          8           0       -0.558473   -1.309725   -2.238673
     45          1           0       -1.107058   -2.145879   -2.178629
     46          1           0       -1.269786   -0.550190   -2.315486
     47          6           0       -2.839091   -1.468277    3.255294
     48          1           0       -2.957077   -2.462063    2.806689
     49          1           0       -2.715541   -1.586172    4.338099
     50          1           0       -3.774217   -0.926789    3.082499
     51          6           0       -1.666875   -0.688483    2.635117
     52          1           0       -1.627581    0.328677    3.052203
     53          1           0       -1.833217   -0.545756    1.562486
     54          6           0       -0.270326   -1.358928    2.840341
     55          1           0       -0.157356   -1.751589    3.855190
     56          1           0        0.508390   -0.603525    2.687547
     57          6           0       -0.072745   -2.452991    1.813150
     58          8           0        0.372597   -2.219903    0.634438
     59          7           0       -0.445785   -3.711452    2.128116
     60          1           0       -0.405254   -4.428224    1.411546
     61          1           0       -0.823777   -3.938973    3.038344
     62         30           0        0.754419   -0.833133   -0.807804
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1815234      0.1035978      0.0895767
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2953.8429172857 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19701 LenP2D=   73902.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999896   -0.010479    0.003852    0.009098 Ang=  -1.65 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.43792573     A.U. after   13 cycles
            NFock= 13  Conv=0.27D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19701 LenP2D=   73902.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.003669587    0.003342062   -0.000744667
      3        6          -0.000199580   -0.003051867   -0.001860264
      4        6          -0.009022324   -0.004170792    0.000552821
      5        8           0.006882149    0.010971595   -0.000074700
      6        8           0.000149731   -0.005125342    0.001813349
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.003509315    0.000109777   -0.003955246
      9        6           0.000443652    0.001474360   -0.001155573
     10        6          -0.001738203   -0.001623638   -0.000940100
     11        7          -0.000969911    0.002112457   -0.000107415
     12        6           0.000720932   -0.002046538    0.000715853
     13        7           0.004105733   -0.000478108    0.000382566
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.004045469   -0.001504473   -0.000865301
     16        6           0.000396910   -0.000343700    0.000185090
     17        6          -0.001278313   -0.000311865    0.000121318
     18        7           0.001851539    0.000414062    0.000740477
     19        6          -0.002043177   -0.001251608   -0.002113079
     20        7          -0.000291899    0.001631477    0.000526291
     21        1          -0.001017111    0.000662670   -0.000790596
     22        1          -0.000671262    0.000534833    0.001171811
     23        1           0.000319381    0.000888049    0.000018014
     24        1          -0.000207753   -0.001445347    0.000157994
     25        1           0.002411293    0.000232849    0.000182064
     26        1           0.002380886   -0.000284381    0.001854213
     27        1           0.000184600    0.001709475   -0.000588357
     28        1           0.000458735   -0.000122150    0.000554720
     29        1          -0.000395911    0.000133732    0.000185115
     30        1           0.000494643    0.000532402    0.000120862
     31        1           0.000063933   -0.001265315    0.000985531
     32        1           0.002084365    0.000974860    0.000849168
     33        1           0.000615467   -0.000561223    0.000558979
     34        1           0.000328534    0.000491149    0.000263352
     35        1          -0.000018913   -0.000084761    0.000275159
     36        1          -0.000548660    0.000332430    0.000191238
     37        1           0.000005660   -0.000328704    0.000648363
     38        1           0.000281495    0.000660399   -0.000077947
     39        1          -0.001301724   -0.000798290    0.000832951
     40        1          -0.000921303    0.001508401   -0.000598505
     41        1           0.000022701   -0.000009505    0.000349245
     42        1           0.000425864   -0.000019786   -0.000435999
     43        1          -0.000223627    0.000156040   -0.000314095
     44        8           0.027771444   -0.001289457    0.008946709
     45        1          -0.006145693    0.006696789   -0.000250252
     46        1          -0.014747746   -0.005613903   -0.002469117
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000064279   -0.000544359   -0.000434800
     49        1           0.000280000   -0.000134892    0.001188622
     50        1          -0.000945815   -0.000413867    0.000909026
     51        6           0.001187381    0.003241767    0.002347855
     52        1           0.000095522   -0.002850321    0.002378507
     53        1          -0.000369242   -0.000813231   -0.001494113
     54        6           0.001063956    0.003081920   -0.003245763
     55        1          -0.002033103   -0.000052765    0.001681990
     56        1           0.001085917   -0.000976327   -0.000424214
     57        6          -0.001595468   -0.004096433   -0.003131298
     58        8           0.003203513    0.007103502    0.000947700
     59        7           0.000946401    0.001143648    0.001188448
     60        1          -0.000385509   -0.001471414    0.000070253
     61        1           0.000035669   -0.001194482   -0.000108471
     62       30          -0.010175956   -0.005739613   -0.007421123
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.027771444 RMS     0.003306936

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010623725 RMS     0.001488562
 Search for a local minimum.
 Step number   8 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    7    8
 DE= -1.25D-02 DEPred=-1.46D-02 R= 8.54D-01
 TightC=F SS=  1.41D+00  RLast= 9.42D-01 DXNew= 4.0363D+00 2.8246D+00
 Trust test= 8.54D-01 RLast= 9.42D-01 DXMaxT set to 2.82D+00
 ITU=  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00237   0.00240   0.00303   0.00322   0.00333
     Eigenvalues ---    0.00355   0.00468   0.00548   0.00740   0.00766
     Eigenvalues ---    0.00787   0.00802   0.00841   0.00979   0.01080
     Eigenvalues ---    0.01228   0.01569   0.01653   0.01678   0.01839
     Eigenvalues ---    0.01980   0.02312   0.02317   0.02352   0.02362
     Eigenvalues ---    0.02467   0.02508   0.02521   0.02582   0.02697
     Eigenvalues ---    0.02727   0.02737   0.03150   0.03384   0.03487
     Eigenvalues ---    0.03650   0.03871   0.03906   0.03969   0.04079
     Eigenvalues ---    0.04621   0.04669   0.04839   0.05171   0.05258
     Eigenvalues ---    0.05297   0.05319   0.05337   0.05377   0.05431
     Eigenvalues ---    0.05465   0.05477   0.05487   0.05511   0.05570
     Eigenvalues ---    0.05882   0.06752   0.07460   0.07592   0.08197
     Eigenvalues ---    0.08623   0.08668   0.08819   0.09608   0.09637
     Eigenvalues ---    0.09811   0.09886   0.11663   0.11881   0.12447
     Eigenvalues ---    0.12479   0.12562   0.13005   0.13038   0.13133
     Eigenvalues ---    0.14379   0.15100   0.15628   0.15748   0.15925
     Eigenvalues ---    0.15983   0.15994   0.15995   0.15996   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16035   0.16209   0.16431   0.18704   0.19231
     Eigenvalues ---    0.20481   0.21275   0.21422   0.21575   0.22126
     Eigenvalues ---    0.22294   0.22581   0.22739   0.22948   0.23426
     Eigenvalues ---    0.23743   0.24318   0.24385   0.24826   0.24905
     Eigenvalues ---    0.24994   0.27869   0.28253   0.28328   0.28622
     Eigenvalues ---    0.28909   0.29119   0.29529   0.29952   0.32327
     Eigenvalues ---    0.32730   0.34493   0.35724   0.36780   0.37109
     Eigenvalues ---    0.37209   0.37218   0.37227   0.37229   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37231   0.37338   0.38767
     Eigenvalues ---    0.43298   0.43534   0.45965   0.47002   0.47237
     Eigenvalues ---    0.47655   0.47687   0.47751   0.48592   0.50597
     Eigenvalues ---    0.51041   0.51758   0.58358   0.59579   0.59871
     Eigenvalues ---    0.62649   0.75903   0.77385   0.798741000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.82193976D-03 EMin= 2.36728978D-03
 Quartic linear search produced a step of  0.10765.
 Iteration  1 RMS(Cart)=  0.07823645 RMS(Int)=  0.00317113
 Iteration  2 RMS(Cart)=  0.00484728 RMS(Int)=  0.00029297
 Iteration  3 RMS(Cart)=  0.00001436 RMS(Int)=  0.00029288
 New curvilinear step failed, DQL= 4.87D-05 SP=-1.61D-04.
 ITry= 1 IFail=1 DXMaxC= 5.32D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07199875 RMS(Int)=  0.00266015
 Iteration  2 RMS(Cart)=  0.00403749 RMS(Int)=  0.00025268
 Iteration  3 RMS(Cart)=  0.00000921 RMS(Int)=  0.00025264
 New curvilinear step failed, DQL= 4.34D-05 SP=-9.42D-05.
 ITry= 2 IFail=1 DXMaxC= 4.87D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06574822 RMS(Int)=  0.00219274
 Iteration  2 RMS(Cart)=  0.00330407 RMS(Int)=  0.00021662
 Iteration  3 RMS(Cart)=  0.00000544 RMS(Int)=  0.00021661
 New curvilinear step failed, DQL= 3.84D-05 SP=-6.25D-05.
 ITry= 3 IFail=1 DXMaxC= 4.42D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05949458 RMS(Int)=  0.00176969
 Iteration  2 RMS(Cart)=  0.00264661 RMS(Int)=  0.00018486
 Iteration  3 RMS(Cart)=  0.00000280 RMS(Int)=  0.00018486
 New curvilinear step failed, DQL= 3.35D-05 SP=-3.89D-05.
 ITry= 4 IFail=1 DXMaxC= 3.98D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05325086 RMS(Int)=  0.00139172
 Iteration  2 RMS(Cart)=  0.00206470 RMS(Int)=  0.00015747
 Iteration  3 RMS(Cart)=  0.00000107 RMS(Int)=  0.00015747
 Iteration  4 RMS(Cart)=  0.00000332 RMS(Int)=  0.00015748
 New curvilinear step failed, DQL= 5.23D-09 SP=-3.38D-01.
 ITry= 5 IFail=1 DXMaxC= 3.53D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04703553 RMS(Int)=  0.00105957
 Iteration  2 RMS(Cart)=  0.00155805 RMS(Int)=  0.00013449
 Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00013449
 ITry= 6 IFail=0 DXMaxC= 3.08D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41439  -0.00216   0.00000   0.00000   0.00000  -8.41439
    Y1        1.14103   0.00274   0.00000   0.00000   0.00000   1.14103
    Z1        1.49733  -0.00033   0.00000   0.00000   0.00000   1.49733
    X7       -2.79385   0.00014   0.00000   0.00000   0.00000  -2.79385
    Y7        8.99118  -0.00004   0.00000   0.00000   0.00000   8.99118
    Z7        3.25692  -0.00161   0.00000   0.00000   0.00000   3.25692
   X14       10.67111   0.00073   0.00000   0.00000   0.00000  10.67111
   Y14        1.10933  -0.00057   0.00000   0.00000   0.00000   1.10933
   Z14        4.16560  -0.00072   0.00000   0.00000   0.00000   4.16560
   X47       -5.76902   0.00114   0.00000   0.00000   0.00000  -5.76902
   Y47       -3.52320  -0.00200   0.00000   0.00000   0.00000  -3.52320
   Z47        6.28751   0.00295   0.00000   0.00000   0.00000   6.28751
    R1        2.94180   0.00092  -0.00160  -0.00229  -0.00250   2.93930
    R2        2.07286  -0.00126  -0.00093  -0.00451  -0.00328   2.06958
    R3        2.07009   0.00138  -0.00170   0.00039  -0.00149   2.06860
    R4        2.07072   0.00088  -0.00061   0.00102  -0.00015   2.07057
    R5        2.90899   0.00156  -0.00159   0.00046  -0.00136   2.90763
    R6        2.07739   0.00004  -0.00162  -0.00346  -0.00335   2.07404
    R7        2.06908   0.00080  -0.00064   0.00049  -0.00039   2.06869
    R8        2.89897  -0.00171  -0.00150  -0.00976  -0.00646   2.89251
    R9        2.07291   0.00033  -0.00071  -0.00090  -0.00115   2.07176
   R10        2.08053   0.00035  -0.00020   0.00004  -0.00018   2.08035
   R11        2.47616   0.00964  -0.00015   0.01154   0.00559   2.48176
   R12        2.42870   0.00372  -0.00095   0.00253   0.00028   2.42898
   R13        2.85651   0.00021  -0.05443  -0.02067  -0.06480   2.79171
   R14        3.49638   0.00181  -0.04294   0.02410  -0.03092   3.46546
   R15        2.93679   0.00244  -0.00157   0.00833   0.00253   2.93932
   R16        2.07182   0.00071  -0.00018   0.00130   0.00044   2.07226
   R17        2.06790   0.00044  -0.00020   0.00052   0.00011   2.06801
   R18        2.06883   0.00062  -0.00025   0.00096   0.00024   2.06908
   R19        2.83240   0.00093  -0.00119   0.00250   0.00001   2.83240
   R20        2.06883   0.00022   0.00028   0.00049   0.00052   2.06935
   R21        2.07718   0.00030   0.00000   0.00013   0.00006   2.07725
   R22        2.61110   0.00157  -0.00036   0.00346   0.00138   2.61248
   R23        2.65341   0.00077   0.00014   0.00105   0.00064   2.65405
   R24        2.66005   0.00063  -0.00099   0.00076  -0.00062   2.65943
   R25        2.05131  -0.00049  -0.00135  -0.00320  -0.00296   2.04836
   R26        2.57602   0.00296   0.00021   0.00375   0.00203   2.57805
   R27        1.91220   0.00064  -0.00024   0.00077   0.00015   1.91235
   R28        2.54765   0.00018  -0.00014  -0.00028  -0.00029   2.54736
   R29        2.03545   0.00004  -0.00007  -0.00006  -0.00010   2.03536
   R30        3.91554  -0.00059   0.00119   0.00151   0.00191   3.91745
   R31        2.94267   0.00211  -0.00098   0.00401   0.00106   2.94373
   R32        2.06743   0.00061  -0.00006   0.00120   0.00059   2.06802
   R33        2.06686   0.00071  -0.00030   0.00108   0.00029   2.06715
   R34        2.06728   0.00072  -0.00030   0.00113   0.00015   2.06743
   R35        2.83939   0.00125  -0.00068   0.00237   0.00057   2.83996
   R36        2.07594   0.00037   0.00011   0.00055   0.00039   2.07633
   R37        2.07510   0.00036  -0.00003   0.00027   0.00010   2.07520
   R38        2.61210   0.00096   0.00009   0.00157   0.00101   2.61311
   R39        2.65064   0.00113  -0.00016   0.00148   0.00054   2.65118
   R40        2.65517   0.00006  -0.00021  -0.00105  -0.00063   2.65454
   R41        2.03530   0.00030  -0.00006   0.00065   0.00027   2.03557
   R42        2.58438   0.00292   0.00035   0.00416   0.00237   2.58675
   R43        1.91386   0.00060  -0.00007   0.00100   0.00043   1.91429
   R44        2.53459   0.00094  -0.00014   0.00122   0.00046   2.53505
   R45        2.03730   0.00031  -0.00018   0.00040   0.00002   2.03732
   R46        3.87933  -0.00035   0.00366   0.00076   0.00410   3.88343
   R47        1.89322   0.00059  -0.00185  -0.00652  -0.00509   1.88813
   R48        1.97181   0.00677   0.00531   0.04565   0.02807   1.99988
   R49        3.77861  -0.01062  -0.00434  -0.05723  -0.03308   3.74553
   R50        2.07249   0.00069  -0.00111   0.00037  -0.00101   2.07148
   R51        2.07150   0.00121  -0.00135   0.00064  -0.00099   2.07050
   R52        2.06796   0.00040  -0.00072  -0.00058  -0.00117   2.06679
   R53        2.90722   0.00062  -0.00113   0.00444   0.00150   2.90872
   R54        2.07880  -0.00150   0.00024  -0.00163  -0.00057   2.07823
   R55        2.06886   0.00133  -0.00165  -0.00017  -0.00173   2.06713
   R56        2.95303   0.00080  -0.00178  -0.00196  -0.00258   2.95045
   R57        2.06738   0.00145  -0.00147   0.00142  -0.00076   2.06662
   R58        2.07042   0.00021  -0.00117  -0.00206  -0.00220   2.06822
   R59        2.86038   0.00180  -0.00159   0.00513   0.00095   2.86133
   R60        2.42152  -0.00041  -0.00055  -0.00045  -0.00071   2.42081
   R61        2.55084   0.00140  -0.00354  -0.00267  -0.00488   2.54597
   R62        3.84919  -0.00392   0.01495  -0.08040  -0.02518   3.82401
   R63        1.91682   0.00091  -0.00126  -0.00094  -0.00173   1.91509
   R64        1.91148   0.00020   0.00003   0.00024   0.00015   1.91163
    A1        1.93418  -0.00098   0.00156  -0.00005   0.00150   1.93568
    A2        1.94264   0.00064  -0.00081   0.00150  -0.00014   1.94250
    A3        1.95382  -0.00007   0.00079   0.00006   0.00076   1.95458
    A4        1.87622   0.00018  -0.00206  -0.00361  -0.00381   1.87241
    A5        1.87295   0.00059   0.00052   0.00481   0.00300   1.87595
    A6        1.88056  -0.00033  -0.00010  -0.00282  -0.00148   1.87908
    A7        1.99997  -0.00213   0.00254  -0.01195  -0.00358   1.99639
    A8        1.90516   0.00096  -0.00072   0.00634   0.00251   1.90767
    A9        1.92830  -0.00007  -0.00148  -0.00922  -0.00609   1.92221
   A10        1.89045   0.00005   0.00029  -0.00014   0.00025   1.89070
   A11        1.89113   0.00081  -0.00103  -0.00237  -0.00220   1.88893
   A12        1.84188   0.00060   0.00028   0.02018   0.01035   1.85223
   A13        2.00127   0.00042   0.00044  -0.00619  -0.00294   1.99833
   A14        1.95183  -0.00018  -0.00065  -0.00308  -0.00221   1.94962
   A15        1.91706  -0.00060  -0.00076  -0.00334  -0.00231   1.91476
   A16        1.90097  -0.00118   0.00009  -0.01423  -0.00697   1.89400
   A17        1.85310   0.00028   0.00036   0.00573   0.00332   1.85642
   A18        1.82923   0.00138   0.00059   0.02442   0.01278   1.84201
   A19        2.04741   0.00100   0.00176   0.00485   0.00420   2.05161
   A20        2.08799   0.00003   0.00164   0.00086   0.00228   2.09027
   A21        2.14734  -0.00102  -0.00333  -0.00510  -0.00619   2.14115
   A22        1.86172  -0.00253   0.00010  -0.00568  -0.00316   1.85856
   A23        1.85262  -0.00031  -0.00001  -0.00457  -0.00284   1.84978
   A24        1.95935   0.00017  -0.00098  -0.00105  -0.00147   1.95788
   A25        1.93523   0.00006  -0.00003   0.00026   0.00009   1.93532
   A26        1.94763   0.00017  -0.00010   0.00018   0.00000   1.94763
   A27        1.86225  -0.00007   0.00066   0.00144   0.00136   1.86361
   A28        1.88386  -0.00030   0.00003  -0.00219  -0.00105   1.88281
   A29        1.87108  -0.00005   0.00052   0.00147   0.00121   1.87229
   A30        2.00024  -0.00118  -0.00095  -0.00958  -0.00587   1.99437
   A31        1.92387   0.00010  -0.00056  -0.00024  -0.00064   1.92323
   A32        1.92746  -0.00017   0.00033  -0.00537  -0.00235   1.92511
   A33        1.87554   0.00010   0.00025  -0.00118  -0.00033   1.87521
   A34        1.90931   0.00033   0.00053  -0.00190  -0.00041   1.90890
   A35        1.81793   0.00104   0.00056   0.02136   0.01123   1.82916
   A36        2.29059   0.00052   0.00010   0.00576   0.00302   2.29361
   A37        2.15320  -0.00013   0.00015  -0.00373  -0.00183   2.15137
   A38        1.83855  -0.00037  -0.00023  -0.00126  -0.00084   1.83771
   A39        1.90577   0.00037   0.00021  -0.00012   0.00011   1.90588
   A40        2.24866   0.00055   0.00175   0.00657   0.00504   2.25370
   A41        2.12502  -0.00090  -0.00208  -0.00532  -0.00473   2.12030
   A42        1.90195   0.00002   0.00009   0.00126   0.00071   1.90267
   A43        2.18635   0.00003  -0.00010  -0.00005  -0.00013   2.18622
   A44        2.19467  -0.00005   0.00001  -0.00103  -0.00050   2.19417
   A45        1.91361  -0.00040  -0.00050  -0.00160  -0.00129   1.91232
   A46        2.16743   0.00020   0.00041   0.00103   0.00091   2.16834
   A47        2.20199   0.00020   0.00012   0.00067   0.00045   2.20243
   A48        1.86479   0.00038   0.00042   0.00175   0.00131   1.86610
   A49        2.20729  -0.00372   0.00004  -0.00820  -0.00394   2.20336
   A50        2.21062   0.00335  -0.00049   0.00673   0.00273   2.21334
   A51        1.95330   0.00036  -0.00058   0.00089  -0.00018   1.95312
   A52        1.94237  -0.00003  -0.00021  -0.00106  -0.00077   1.94160
   A53        1.93605  -0.00002   0.00004  -0.00059  -0.00021   1.93585
   A54        1.87837  -0.00019   0.00032  -0.00011   0.00020   1.87857
   A55        1.87589  -0.00020   0.00013  -0.00059  -0.00012   1.87577
   A56        1.87433   0.00005   0.00035   0.00151   0.00115   1.87548
   A57        1.97924  -0.00034   0.00025  -0.00466  -0.00193   1.97731
   A58        1.91396  -0.00011  -0.00033  -0.00241  -0.00152   1.91244
   A59        1.92235  -0.00025   0.00001  -0.00331  -0.00178   1.92058
   A60        1.91067  -0.00024  -0.00007  -0.00440  -0.00232   1.90835
   A61        1.90622   0.00001  -0.00008  -0.00202  -0.00114   1.90508
   A62        1.82505   0.00102   0.00022   0.01865   0.00957   1.83462
   A63        2.28886  -0.00076  -0.00062  -0.00273  -0.00178   2.28708
   A64        2.16863   0.00090   0.00060   0.00237   0.00158   2.17021
   A65        1.82558  -0.00015   0.00001   0.00033   0.00017   1.82575
   A66        1.91742   0.00045   0.00010  -0.00077  -0.00034   1.91708
   A67        2.24034  -0.00039  -0.00069  -0.00183  -0.00158   2.23875
   A68        2.12521  -0.00006   0.00057   0.00247   0.00182   2.12704
   A69        1.90722  -0.00011  -0.00011   0.00027   0.00005   1.90727
   A70        2.18813   0.00018  -0.00012   0.00064   0.00018   2.18831
   A71        2.18783  -0.00007   0.00024  -0.00090  -0.00023   2.18760
   A72        1.91284  -0.00076   0.00003  -0.00268  -0.00126   1.91159
   A73        2.17222   0.00050   0.00028   0.00238   0.00144   2.17366
   A74        2.19811   0.00026  -0.00031   0.00030  -0.00019   2.19792
   A75        1.86153   0.00056  -0.00001   0.00292   0.00142   1.86296
   A76        2.07263  -0.00062   0.00023   0.00218   0.00150   2.07413
   A77        2.31071   0.00013   0.00016  -0.00201  -0.00105   2.30966
   A78        1.81178  -0.00590   0.00071  -0.05721  -0.02781   1.78397
   A79        2.11247  -0.00020  -0.00020  -0.00888  -0.00459   2.10789
   A80        1.90369   0.00394   0.00717   0.04878   0.03089   1.93459
   A81        2.24387   0.00497  -0.00197   0.02383   0.00950   2.25337
   A82        2.58105   0.00475   0.00068   0.02946   0.01464   2.59569
   A83        1.89517   0.00024   0.00126   0.00055   0.00152   1.89669
   A84        1.86697  -0.00049   0.00098   0.00185   0.00209   1.86906
   A85        1.95668  -0.00032  -0.00226  -0.00581  -0.00527   1.95141
   A86        1.88127  -0.00068  -0.00032  -0.00465  -0.00254   1.87873
   A87        1.94640  -0.00065  -0.00144  -0.00659  -0.00490   1.94150
   A88        1.91415   0.00188   0.00195   0.01490   0.00939   1.92354
   A89        1.92096  -0.00080   0.00228  -0.00040   0.00201   1.92297
   A90        1.92332  -0.00162   0.00176  -0.00214   0.00053   1.92385
   A91        1.99384   0.00276  -0.00728  -0.01418  -0.01415   1.97969
   A92        1.83005   0.00163   0.00010   0.02020   0.01017   1.84021
   A93        1.89124  -0.00173   0.00240  -0.00593  -0.00064   1.89060
   A94        1.89694  -0.00033   0.00143   0.00543   0.00403   1.90097
   A95        1.94776  -0.00272  -0.00360  -0.03320  -0.02013   1.92763
   A96        1.89766  -0.00072   0.00324   0.01659   0.01153   1.90918
   A97        1.91520   0.00556  -0.00131   0.02449   0.01059   1.92579
   A98        1.87910   0.00110   0.00060   0.00235   0.00185   1.88095
   A99        1.93543  -0.00162  -0.00046  -0.01134  -0.00616   1.92927
   A100       1.88697  -0.00168   0.00196   0.00224   0.00301   1.88998
   A101       2.13900  -0.00040  -0.00150   0.00194  -0.00040   2.13860
   A102       2.07082  -0.00037  -0.00034  -0.00604  -0.00370   2.06712
   A103       2.07175   0.00080   0.00191   0.00759   0.00539   2.07714
   A104       2.56862   0.00587   0.00718   0.03783   0.02640   2.59503
   A105       2.07478   0.00084   0.00147   0.00943   0.00616   2.08094
   A106       2.12110   0.00069   0.00087   0.00640   0.00405   2.12515
   A107       2.08483  -0.00150  -0.00232  -0.01410  -0.00940   2.07543
   A108       1.79789  -0.00160  -0.00211  -0.01041  -0.00751   1.79038
   A109       1.81359   0.00100   0.00454   0.02444   0.01682   1.83041
   A110       2.06773   0.00033   0.00139   0.00044   0.00181   2.06954
   A111       2.22352   0.00153  -0.00172  -0.00750  -0.00530   2.21822
   A112       1.79211   0.00131   0.00294   0.00545   0.00595   1.79806
   A113       1.79397  -0.00241  -0.00487  -0.01296  -0.01180   1.78217
    D1       -0.01183  -0.00002  -0.00327  -0.01775  -0.01218  -0.02401
    D2        2.11147  -0.00071  -0.00170  -0.02141  -0.01245   2.09902
    D3       -2.15379   0.00054  -0.00264   0.00143  -0.00195  -2.15573
    D4       -2.09885  -0.00001  -0.00119  -0.01416  -0.00829  -2.10714
    D5        0.02445  -0.00070   0.00038  -0.01782  -0.00856   0.01589
    D6        2.04238   0.00054  -0.00057   0.00502   0.00194   2.04432
    D7        2.07848   0.00001  -0.00106  -0.01165  -0.00683   2.07165
    D8       -2.08140  -0.00068   0.00051  -0.01531  -0.00710  -2.08850
    D9       -0.06347   0.00057  -0.00043   0.00753   0.00340  -0.06007
   D10       -1.10500   0.00055  -0.00559  -0.00358  -0.00730  -1.11230
   D11        1.07020  -0.00087  -0.00565  -0.03052  -0.02091   1.04929
   D12        3.09351   0.00035  -0.00579  -0.00436  -0.00793   3.08558
   D13        3.04687   0.00073  -0.00656  -0.00357  -0.00830   3.03857
   D14       -1.06111  -0.00070  -0.00662  -0.03051  -0.02191  -1.08302
   D15        0.96220   0.00052  -0.00676  -0.00435  -0.00893   0.95327
   D16        1.05691  -0.00042  -0.00650  -0.02591  -0.01942   1.03748
   D17       -3.05108  -0.00184  -0.00657  -0.05285  -0.03303  -3.08411
   D18       -1.02777  -0.00062  -0.00671  -0.02669  -0.02005  -1.04782
   D19       -0.47508  -0.00035  -0.00133  -0.00417  -0.00346  -0.47853
   D20        2.69743  -0.00080  -0.00315  -0.02582  -0.01620   2.68123
   D21       -2.67687   0.00054  -0.00086   0.01631   0.00732  -2.66956
   D22        0.49563   0.00009  -0.00268  -0.00534  -0.00543   0.49020
   D23        1.64496  -0.00065  -0.00176  -0.00813  -0.00583   1.63914
   D24       -1.46572  -0.00109  -0.00358  -0.02978  -0.01857  -1.48429
   D25       -3.13821  -0.00094   0.00598   0.00152   0.00646  -3.13176
   D26       -0.02867  -0.00046   0.00803   0.02409   0.01977  -0.00890
   D27       -3.12287   0.00045  -0.00645  -0.00503  -0.00878  -3.13165
   D28        0.05149  -0.00006  -0.00854  -0.02817  -0.02240   0.02908
   D29       -0.33288  -0.00084  -0.01480  -0.06425  -0.04697  -0.37985
   D30        0.15123   0.00173   0.01428   0.05880   0.04403   0.19526
   D31       -0.01550  -0.00001  -0.00020  -0.01025  -0.00535  -0.02085
   D32        2.10270  -0.00064  -0.00099  -0.01878  -0.01041   2.09229
   D33       -2.18117   0.00058  -0.00045   0.00389   0.00149  -2.17969
   D34       -2.09663  -0.00007  -0.00036  -0.01155  -0.00616  -2.10279
   D35        0.02156  -0.00070  -0.00116  -0.02008  -0.01122   0.01035
   D36        2.02088   0.00052  -0.00061   0.00258   0.00068   2.02156
   D37        2.10202  -0.00016  -0.00093  -0.01370  -0.00775   2.09428
   D38       -2.06297  -0.00079  -0.00172  -0.02223  -0.01281  -2.07577
   D39       -0.06365   0.00044  -0.00118   0.00044  -0.00091  -0.06456
   D40        2.32499  -0.00074  -0.00506  -0.04069  -0.02538   2.29961
   D41       -0.86761  -0.00024  -0.00467  -0.01782  -0.01354  -0.88116
   D42        0.18051  -0.00015  -0.00388  -0.03308  -0.02041   0.16010
   D43       -3.01209   0.00035  -0.00348  -0.01021  -0.00857  -3.02066
   D44       -1.78291  -0.00157  -0.00491  -0.05647  -0.03315  -1.81605
   D45        1.30768  -0.00108  -0.00452  -0.03359  -0.02131   1.28637
   D46        3.10615   0.00036   0.00113   0.02024   0.01126   3.11741
   D47        0.05749   0.00009   0.00280   0.00657   0.00610   0.06359
   D48        0.00872  -0.00007   0.00078   0.00053   0.00104   0.00977
   D49       -3.03993  -0.00034   0.00245  -0.01314  -0.00411  -3.04405
   D50       -3.10267  -0.00039  -0.00048  -0.02024  -0.01059  -3.11325
   D51        0.01772  -0.00023  -0.00049  -0.01139  -0.00617   0.01155
   D52       -0.00084   0.00002  -0.00017  -0.00219  -0.00127  -0.00211
   D53        3.11954   0.00018  -0.00018   0.00665   0.00315   3.12269
   D54       -0.01351   0.00008  -0.00112   0.00129  -0.00046  -0.01398
   D55       -3.12340  -0.00013   0.00016  -0.00815  -0.00388  -3.12728
   D56        3.04297   0.00042  -0.00245   0.01454   0.00482   3.04779
   D57       -0.06692   0.00020  -0.00117   0.00510   0.00141  -0.06552
   D58       -0.00773   0.00003  -0.00053   0.00312   0.00104  -0.00668
   D59        3.11588   0.00015   0.00064   0.00869   0.00499   3.12086
   D60       -3.12798  -0.00013  -0.00052  -0.00579  -0.00341  -3.13139
   D61       -0.00438  -0.00001   0.00064  -0.00022   0.00054  -0.00384
   D62        0.01291  -0.00007   0.00100  -0.00270  -0.00036   0.01255
   D63        3.12273  -0.00003  -0.00027   0.00641   0.00292   3.12564
   D64       -3.11025  -0.00019  -0.00020  -0.00841  -0.00441  -3.11466
   D65       -0.00044  -0.00014  -0.00148   0.00070  -0.00112  -0.00156
   D66        2.90578  -0.00030  -0.00674  -0.02180  -0.01772   2.88805
   D67        0.56039  -0.00175  -0.00611  -0.02086  -0.01667   0.54371
   D68       -1.41508   0.00038  -0.00388  -0.02198  -0.01466  -1.42974
   D69       -0.19799  -0.00047  -0.00523  -0.03290  -0.02174  -0.21974
   D70       -2.54338  -0.00192  -0.00459  -0.03196  -0.02069  -2.56407
   D71        1.76434   0.00021  -0.00237  -0.03308  -0.01868   1.74566
   D72       -0.00769  -0.00011  -0.00029  -0.00467  -0.00252  -0.01021
   D73       -2.14937   0.00052  -0.00013   0.00610   0.00295  -2.14641
   D74        2.13447  -0.00052  -0.00021  -0.01312  -0.00670   2.12777
   D75        2.09481  -0.00012  -0.00042  -0.00493  -0.00292   2.09189
   D76       -0.04687   0.00050  -0.00026   0.00584   0.00256  -0.04431
   D77       -2.04621  -0.00053  -0.00034  -0.01338  -0.00710  -2.05331
   D78       -2.10267  -0.00009  -0.00009  -0.00412  -0.00211  -2.10478
   D79        2.03884   0.00054   0.00007   0.00665   0.00337   2.04221
   D80        0.03949  -0.00050  -0.00001  -0.01257  -0.00629   0.03320
   D81       -0.53789   0.00012   0.00111   0.00428   0.00314  -0.53475
   D82        2.58508   0.00008  -0.00005   0.00217   0.00090   2.58598
   D83        1.60561  -0.00043   0.00080  -0.00537  -0.00189   1.60372
   D84       -1.55461  -0.00047  -0.00036  -0.00748  -0.00413  -1.55873
   D85       -2.68894   0.00066   0.00098   0.01334   0.00763  -2.68131
   D86        0.43404   0.00063  -0.00018   0.01124   0.00539   0.43942
   D87        3.10741   0.00003   0.00003   0.00189   0.00091   3.10833
   D88       -0.05659  -0.00010  -0.00138  -0.00445  -0.00359  -0.06019
   D89       -0.01827   0.00005   0.00102   0.00366   0.00281  -0.01547
   D90        3.10091  -0.00008  -0.00039  -0.00267  -0.00170   3.09921
   D91       -3.11238  -0.00004  -0.00017  -0.00215  -0.00117  -3.11355
   D92        0.02428   0.00000   0.00051   0.00052   0.00080   0.02508
   D93        0.01472  -0.00008  -0.00108  -0.00382  -0.00294   0.01178
   D94       -3.13180  -0.00004  -0.00039  -0.00115  -0.00097  -3.13277
   D95        0.01535  -0.00001  -0.00061  -0.00218  -0.00167   0.01368
   D96       -2.86825  -0.00030  -0.00183  -0.01194  -0.00768  -2.87594
   D97       -3.10557   0.00012   0.00071   0.00373   0.00255  -3.10302
   D98        0.29401  -0.00018  -0.00052  -0.00603  -0.00347   0.29054
   D99       -0.00574   0.00007   0.00075   0.00263   0.00203  -0.00371
   D100       3.12958  -0.00002   0.00016   0.00145   0.00084   3.13043
   D101       3.14078   0.00003   0.00006  -0.00004   0.00006   3.14084
   D102      -0.00708  -0.00007  -0.00053  -0.00123  -0.00113  -0.00821
   D103      -0.00570  -0.00004  -0.00009  -0.00031  -0.00024  -0.00594
   D104       2.82819   0.00017   0.00137   0.01241   0.00755   2.83575
   D105      -3.14091   0.00006   0.00051   0.00089   0.00096  -3.13995
   D106      -0.30702   0.00027   0.00198   0.01361   0.00876  -0.29826
   D107       0.97490   0.00031   0.00073   0.00769   0.00452   0.97943
   D108       3.05465   0.00121   0.00396   0.02716   0.01744   3.07209
   D109      -1.18248   0.00006  -0.00120   0.00929   0.00318  -1.17930
   D110      -1.82937  -0.00009  -0.00084  -0.00622  -0.00394  -1.83331
   D111       0.25038   0.00080   0.00239   0.01324   0.00898   0.25936
   D112       2.29644  -0.00034  -0.00277  -0.00463  -0.00529   2.29115
   D113      -0.31692  -0.00038  -0.01481  -0.05176  -0.04027  -0.35719
   D114       1.82503  -0.00035  -0.00483  -0.04188  -0.02593   1.79910
   D115       0.49769   0.00083   0.01956   0.07573   0.05747   0.55516
   D116      -1.77640   0.00255   0.01532   0.09444   0.06293  -1.71347
   D117      -2.30507   0.00199  -0.00436   0.01458   0.00300  -2.30207
   D118       1.90516   0.00220  -0.00474   0.01020   0.00065   1.90580
   D119      -0.14008   0.00171  -0.00289   0.01999   0.00703  -0.13306
   D120      -0.20749  -0.00281   0.00257  -0.02769  -0.01148  -0.21897
   D121      -2.28045  -0.00260   0.00219  -0.03206  -0.01384  -2.29428
   D122       1.95750  -0.00309   0.00405  -0.02227  -0.00745   1.95005
   D123       3.06484   0.00063   0.00078   0.00444   0.00304   3.06788
   D124       1.05490   0.00005  -0.00158  -0.01856  -0.01078   1.04412
   D125      -1.08636  -0.00027   0.00052  -0.01376  -0.00628  -1.09264
   D126      -1.08895   0.00023  -0.00032  -0.00380  -0.00226  -1.09122
   D127      -3.09889  -0.00034  -0.00269  -0.02680  -0.01609  -3.11498
   D128       1.04303  -0.00066  -0.00059  -0.02200  -0.01159   1.03144
   D129       0.99363   0.00020  -0.00034  -0.00402  -0.00242   0.99120
   D130      -1.01631  -0.00037  -0.00270  -0.02703  -0.01625  -1.03256
   D131       3.12561  -0.00069  -0.00060  -0.02222  -0.01175   3.11386
   D132      -0.73609  -0.00097  -0.00591  -0.05958  -0.03579  -0.77188
   D133      -2.80619  -0.00024  -0.00662  -0.05303  -0.03315  -2.83934
   D134       1.41644  -0.00098  -0.01012  -0.07957  -0.05002   1.36642
   D135       1.41207  -0.00140  -0.00611  -0.07434  -0.04330   1.36878
   D136      -0.65803  -0.00067  -0.00682  -0.06780  -0.04065  -0.69868
   D137      -2.71858  -0.00141  -0.01032  -0.09434  -0.05753  -2.77611
   D138      -2.89165  -0.00055  -0.00411  -0.05096  -0.02963  -2.92127
   D139       1.32144   0.00019  -0.00482  -0.04441  -0.02699   1.29445
   D140      -0.73911  -0.00056  -0.00832  -0.07095  -0.04386  -0.78297
   D141       1.48252  -0.00020  -0.01231   0.00852  -0.00813   1.47439
   D142      -1.59716  -0.00079  -0.01350  -0.05841  -0.04257  -1.63973
   D143      -2.64090  -0.00089  -0.01825  -0.02436  -0.03056  -2.67146
   D144       0.56260  -0.00148  -0.01943  -0.09130  -0.06500   0.49760
   D145      -0.58465  -0.00149  -0.01661  -0.02663  -0.03003  -0.61468
   D146       2.61885  -0.00209  -0.01779  -0.09357  -0.06447   2.55438
   D147      -0.27875  -0.00193  -0.01190  -0.06105  -0.04203  -0.32077
   D148       2.80091  -0.00137  -0.01080   0.00546  -0.00771   2.79320
   D149       3.03198   0.00038  -0.00100   0.03881   0.01838   3.05036
   D150      -0.03362  -0.00003  -0.00130   0.01299   0.00516  -0.02846
   D151      -0.05012  -0.00015  -0.00200  -0.02533  -0.01463  -0.06475
   D152      -3.11572  -0.00057  -0.00230  -0.05115  -0.02784   3.13962
   D153       0.02596   0.00071   0.00229   0.03689   0.02105   0.04702
   D154       1.99148  -0.00021   0.00231   0.02800   0.01672   2.00819
   D155      -1.96021   0.00098  -0.00069   0.01541   0.00756  -1.95265
         Item               Value     Threshold  Converged?
 Maximum Force            0.010651     0.000450     NO 
 RMS     Force            0.001484     0.000300     NO 
 Maximum Displacement     0.307875     0.001800     NO 
 RMS     Displacement     0.047393     0.001200     NO 
 Predicted change in Energy=-2.564878D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.466561    0.780093    0.598233
      2          6           0       -5.160914    0.466185   -0.757732
      3          6           0       -4.839510   -0.925986   -1.328705
      4          6           0       -3.367415   -1.139559   -1.689560
      5          8           0       -2.662759   -0.081061   -2.017838
      6          8           0       -2.874329   -2.326558   -1.682091
      7          6           0       -1.680140    5.123145    1.184500
      8          6           0       -1.724493    4.281277   -0.122646
      9          6           0       -0.740396    3.151418   -0.161425
     10          6           0       -0.891522    1.818045   -0.493821
     11          7           0        0.625606    3.309464    0.124193
     12          6           0        1.254291    2.108907   -0.032581
     13          7           0        0.355920    1.173392   -0.399818
     14          6           0        5.663169    1.344911    1.630537
     15          6           0        6.042658    0.324656    0.516236
     16          6           0        4.854309   -0.197055   -0.241511
     17          6           0        3.545505   -0.404874    0.153425
     18          7           0        4.878950   -0.568518   -1.594163
     19          6           0        3.625622   -0.963722   -1.977214
     20          7           0        2.787664   -0.870611   -0.933778
     21          1           0       -3.869822   -0.072896    0.938409
     22          1           0       -5.201217    0.995656    1.380594
     23          1           0       -3.795492    1.643179    0.525401
     24          1           0       -6.248658    0.546363   -0.635421
     25          1           0       -4.883015    1.215576   -1.505767
     26          1           0       -5.150306   -1.725746   -0.646264
     27          1           0       -5.412589   -1.088917   -2.254423
     28          1           0       -0.938473    4.742620    1.896992
     29          1           0       -2.647989    5.102570    1.694829
     30          1           0       -1.442553    6.172256    0.980189
     31          1           0       -2.722329    3.852376   -0.262340
     32          1           0       -1.571715    4.928080   -0.998211
     33          1           0       -1.770756    1.299356   -0.858299
     34          1           0        1.070472    4.179283    0.388004
     35          1           0        2.311237    1.955596    0.106809
     36          1           0        4.584105    1.522617    1.671100
     37          1           0        5.977938    0.990484    2.616382
     38          1           0        6.148793    2.310008    1.458278
     39          1           0        6.590040   -0.518401    0.959938
     40          1           0        6.747215    0.783585   -0.190102
     41          1           0        3.115276   -0.274473    1.132304
     42          1           0        5.694938   -0.545391   -2.193994
     43          1           0        3.364691   -1.290294   -2.970982
     44          8           0       -0.560783   -1.311927   -2.221442
     45          1           0       -1.109858   -2.143356   -2.146907
     46          1           0       -1.301280   -0.563396   -2.327943
     47          6           0       -2.854641   -1.465703    3.212673
     48          1           0       -2.983644   -2.410160    2.671407
     49          1           0       -2.743091   -1.685615    4.280228
     50          1           0       -3.778649   -0.894286    3.086721
     51          6           0       -1.655119   -0.661048    2.680785
     52          1           0       -1.595517    0.312098    3.189596
     53          1           0       -1.796121   -0.427577    1.621454
     54          6           0       -0.287854   -1.393253    2.860111
     55          1           0       -0.218882   -1.834553    3.858350
     56          1           0        0.527558   -0.670502    2.757342
     57          6           0       -0.116910   -2.456884    1.796100
     58          8           0        0.338453   -2.195513    0.627600
     59          7           0       -0.488768   -3.719137    2.085176
     60          1           0       -0.454777   -4.423926    1.357755
     61          1           0       -0.852114   -3.972150    2.994725
     62         30           0        0.737195   -0.823501   -0.805390
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1810942      0.1040758      0.0896238
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2954.8653197246 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19700 LenP2D=   73903.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996   -0.000344    0.000489    0.002901 Ang=  -0.34 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.44057140     A.U. after   11 cycles
            NFock= 11  Conv=0.89D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19700 LenP2D=   73903.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001805298    0.003222986   -0.000795498
      3        6          -0.000144810   -0.002264989   -0.001705136
      4        6          -0.005778419   -0.003784990    0.001543249
      5        8           0.005010400    0.010271735   -0.001304049
      6        8          -0.001339787   -0.005021274    0.001359742
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.002707138    0.000112770   -0.003064966
      9        6           0.000668790    0.000707889   -0.001298484
     10        6          -0.000798973   -0.001394925   -0.000946808
     11        7          -0.000803316    0.001616814   -0.000045083
     12        6          -0.000533901   -0.001513722    0.000707272
     13        7           0.004369540   -0.000566753    0.000470181
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.003165870   -0.001274376   -0.000806668
     16        6          -0.000202724   -0.000059477   -0.000083867
     17        6          -0.000495242   -0.000717511   -0.000267472
     18        7           0.001539094    0.000064074    0.000621889
     19        6          -0.001611975   -0.000731474   -0.000929383
     20        7          -0.000500383    0.001406866    0.000426223
     21        1           0.000003054   -0.000310618   -0.000637418
     22        1          -0.001142201    0.000846608    0.001525963
     23        1           0.000457630    0.000731327   -0.000086759
     24        1          -0.000983484   -0.000809040    0.000042663
     25        1           0.001326829    0.000397492   -0.000183964
     26        1           0.001360148   -0.000518638    0.001129721
     27        1           0.000000865    0.000867125   -0.000306999
     28        1           0.000177755   -0.000128121    0.000512188
     29        1          -0.000317812    0.000206296    0.000141468
     30        1           0.000329354    0.000514618    0.000101587
     31        1           0.000337427   -0.000670340    0.000429941
     32        1           0.001184073    0.000639607    0.000725253
     33        1          -0.000408412   -0.000600757    0.000467689
     34        1           0.000265747    0.000459588    0.000203763
     35        1          -0.000023560    0.000049084    0.000067212
     36        1          -0.000317718    0.000322132    0.000215467
     37        1          -0.000003356   -0.000174251    0.000599613
     38        1           0.000298755    0.000576809    0.000007747
     39        1          -0.000723698   -0.000329628    0.000378749
     40        1          -0.000548171    0.000851760   -0.000295963
     41        1          -0.000115872   -0.000058109    0.000176499
     42        1           0.000257101   -0.000024956   -0.000296867
     43        1          -0.000130516    0.000161312   -0.000307245
     44        8           0.023448298    0.003036545    0.004740070
     45        1          -0.005765591    0.003044035    0.000405535
     46        1          -0.010422740   -0.006196485   -0.000010930
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000409772   -0.000689621   -0.000437388
     49        1           0.000121538   -0.000588117    0.001634437
     50        1          -0.000904499    0.000120418    0.000502251
     51        6           0.001090570    0.002089602    0.002444915
     52        1          -0.000054413   -0.002593273    0.001677551
     53        1          -0.000348955    0.000157358   -0.001969349
     54        6          -0.000703351    0.002260506   -0.002324356
     55        1          -0.000757855   -0.000297314    0.002031220
     56        1           0.001238591   -0.000129717   -0.000899656
     57        6           0.002117896   -0.002008240   -0.001871206
     58        8           0.001390758    0.005502925    0.002465599
     59        7          -0.000461760   -0.001488036    0.001374681
     60        1          -0.000126284   -0.001498601   -0.001162097
     61        1          -0.000296541   -0.000325874   -0.000078557
     62       30          -0.008382719   -0.004274076   -0.007267106
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.023448298 RMS     0.002689816

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008675358 RMS     0.001301944
 Search for a local minimum.
 Step number   9 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    8    9
 DE= -2.65D-03 DEPred=-2.56D-03 R= 1.03D+00
 TightC=F SS=  1.41D+00  RLast= 2.69D-01 DXNew= 4.7504D+00 8.0596D-01
 Trust test= 1.03D+00 RLast= 2.69D-01 DXMaxT set to 2.82D+00
 ITU=  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00233   0.00238   0.00293   0.00322   0.00333
     Eigenvalues ---    0.00353   0.00464   0.00566   0.00746   0.00755
     Eigenvalues ---    0.00773   0.00845   0.00951   0.00974   0.01083
     Eigenvalues ---    0.01227   0.01472   0.01651   0.01675   0.01820
     Eigenvalues ---    0.01974   0.02312   0.02319   0.02354   0.02362
     Eigenvalues ---    0.02508   0.02512   0.02543   0.02583   0.02685
     Eigenvalues ---    0.02726   0.02738   0.03176   0.03435   0.03536
     Eigenvalues ---    0.03637   0.03811   0.03937   0.04004   0.04127
     Eigenvalues ---    0.04513   0.04644   0.04910   0.05151   0.05287
     Eigenvalues ---    0.05301   0.05310   0.05350   0.05376   0.05383
     Eigenvalues ---    0.05466   0.05476   0.05490   0.05529   0.05686
     Eigenvalues ---    0.05869   0.06640   0.07373   0.07643   0.08004
     Eigenvalues ---    0.08469   0.08613   0.08901   0.09249   0.09595
     Eigenvalues ---    0.09755   0.09811   0.11390   0.11875   0.12318
     Eigenvalues ---    0.12481   0.12544   0.12979   0.13006   0.13084
     Eigenvalues ---    0.13752   0.15100   0.15582   0.15879   0.15944
     Eigenvalues ---    0.15991   0.15993   0.15996   0.15997   0.15999
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16015
     Eigenvalues ---    0.16083   0.16206   0.16460   0.18132   0.19220
     Eigenvalues ---    0.20451   0.21330   0.21398   0.21494   0.22183
     Eigenvalues ---    0.22326   0.22608   0.22729   0.22936   0.23442
     Eigenvalues ---    0.23756   0.24315   0.24382   0.24789   0.24902
     Eigenvalues ---    0.25233   0.27821   0.28265   0.28331   0.28554
     Eigenvalues ---    0.28894   0.29131   0.29525   0.29943   0.32322
     Eigenvalues ---    0.32723   0.34626   0.35747   0.36970   0.37112
     Eigenvalues ---    0.37211   0.37226   0.37227   0.37229   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37252   0.37431   0.38698
     Eigenvalues ---    0.43298   0.43587   0.45694   0.47006   0.47239
     Eigenvalues ---    0.47675   0.47687   0.47757   0.48645   0.50596
     Eigenvalues ---    0.51027   0.52201   0.58362   0.59605   0.59884
     Eigenvalues ---    0.61965   0.75137   0.76193   0.797491000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.98338357D-03 EMin= 2.33257395D-03
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.13091602 RMS(Int)=  0.01126150
 Iteration  2 RMS(Cart)=  0.02010153 RMS(Int)=  0.00100716
 Iteration  3 RMS(Cart)=  0.00046304 RMS(Int)=  0.00098139
 New curvilinear step failed, DQL= 2.05D-05 SP=-2.39D-02.
 ITry= 1 IFail=1 DXMaxC= 1.07D+00 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12675551 RMS(Int)=  0.01039513
 Iteration  2 RMS(Cart)=  0.01819326 RMS(Int)=  0.00092687
 Iteration  3 RMS(Cart)=  0.00037512 RMS(Int)=  0.00090900
 New curvilinear step failed, DQL= 5.55D-06 SP=-6.35D-02.
 ITry= 2 IFail=1 DXMaxC= 1.02D+00 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12250321 RMS(Int)=  0.00955180
 Iteration  2 RMS(Cart)=  0.01646503 RMS(Int)=  0.00085381
 Iteration  3 RMS(Cart)=  0.00030238 RMS(Int)=  0.00084123
 New curvilinear step failed, DQL= 2.57D-06 SP=-1.01D-01.
 ITry= 3 IFail=1 DXMaxC= 9.77D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11834661 RMS(Int)=  0.00874180
 Iteration  2 RMS(Cart)=  0.01483469 RMS(Int)=  0.00078673
 Iteration  3 RMS(Cart)=  0.00024077 RMS(Int)=  0.00077803
 New curvilinear step failed, DQL= 1.84D-06 SP=-1.02D-01.
 ITry= 4 IFail=1 DXMaxC= 9.31D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11430793 RMS(Int)=  0.00796597
 Iteration  2 RMS(Cart)=  0.01330167 RMS(Int)=  0.00072529
 Iteration  3 RMS(Cart)=  0.00018951 RMS(Int)=  0.00071939
 New curvilinear step failed, DQL= 1.32D-06 SP=-1.09D-01.
 ITry= 5 IFail=1 DXMaxC= 8.85D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11041097 RMS(Int)=  0.00722580
 Iteration  2 RMS(Cart)=  0.01186586 RMS(Int)=  0.00066922
 Iteration  3 RMS(Cart)=  0.00014736 RMS(Int)=  0.00066530
 New curvilinear step failed, DQL= 9.46D-07 SP=-1.12D-01.
 ITry= 6 IFail=1 DXMaxC= 8.40D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10668314 RMS(Int)=  0.00652256
 Iteration  2 RMS(Cart)=  0.01052847 RMS(Int)=  0.00061835
 Iteration  3 RMS(Cart)=  0.00011320 RMS(Int)=  0.00061579
 New curvilinear step failed, DQL= 6.84D-07 SP=-1.17D-01.
 ITry= 7 IFail=1 DXMaxC= 7.94D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10315379 RMS(Int)=  0.00585778
 Iteration  2 RMS(Cart)=  0.00929117 RMS(Int)=  0.00057256
 Iteration  3 RMS(Cart)=  0.00008566 RMS(Int)=  0.00057093
 New curvilinear step failed, DQL= 4.91D-07 SP=-1.25D-01.
 ITry= 8 IFail=1 DXMaxC= 7.48D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09985440 RMS(Int)=  0.00523357
 Iteration  2 RMS(Cart)=  0.00815811 RMS(Int)=  0.00053189
 Iteration  3 RMS(Cart)=  0.00006413 RMS(Int)=  0.00053088
 New curvilinear step failed, DQL= 3.51D-07 SP=-1.46D-01.
 ITry= 9 IFail=1 DXMaxC= 7.02D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09681864 RMS(Int)=  0.00465292
 Iteration  2 RMS(Cart)=  0.00713463 RMS(Int)=  0.00049644
 Iteration  3 RMS(Cart)=  0.00004775 RMS(Int)=  0.00049584
 New curvilinear step failed, DQL= 2.53D-07 SP=-1.66D-01.
 ITry=10 IFail=1 DXMaxC= 6.55D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.02788866 RMS(Int)=  0.03556880 XScale=  4.98867778
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.02792434 RMS(Int)=  0.02674517 XScale=  2.48651036
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.02810201 RMS(Int)=  0.01820258 XScale=  1.65234972
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.02865139 RMS(Int)=  0.01041413 XScale=  1.23615755
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.03063121 RMS(Int)=  0.00483612 XScale=  0.98691057
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00612624 RMS(Int)=  0.00876531 XScale=  1.17750941
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00623481 RMS(Int)=  0.00709899 XScale=  1.12430143
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00638936 RMS(Int)=  0.00537782 XScale=  1.07589666
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00663810 RMS(Int)=  0.00351757 XScale=  1.03187043
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00719983 RMS(Int)=  0.00144532 XScale=  0.99244578
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00143997 RMS(Int)=  0.00301553 XScale=  1.02398547
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00146071 RMS(Int)=  0.00248949 XScale=  1.01637930
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00148831 RMS(Int)=  0.00193854 XScale=  1.00914490
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00153150 RMS(Int)=  0.00137987 XScale=  1.00250503
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00164046 RMS(Int)=  0.00097417 XScale=  0.99727214
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00032809 RMS(Int)=  0.00125875 XScale=  1.00148693
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00033270 RMS(Int)=  0.00114726 XScale=  1.00056580
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00033998 RMS(Int)=  0.00105163 XScale=  0.99978468
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00035412 RMS(Int)=  0.00098154 XScale=  0.99923472
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00039827 RMS(Int)=  0.00095206 XScale=  0.99920739
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00013740 RMS(Int)=  0.00095065 XScale=  0.99983647
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000668 RMS(Int)=  0.00095057 XScale=  0.99984645
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00000665 RMS(Int)=  0.00095049 XScale=  0.99985428
 RedQX1 iteration     5 Try  3 RMS(Cart)=  0.00000661 RMS(Int)=  0.00095044 XScale=  0.99985912
 RedQX1 iteration     5 Try  4 RMS(Cart)=  0.00000655 RMS(Int)=  0.00095040 XScale=  0.99985922
 RedQX1 iteration     5 Try  5 RMS(Cart)=  0.00000660 RMS(Int)=  0.00095038 XScale=  0.99984917
 RedQX1 iteration     5 Try  6 RMS(Cart)=  0.00000230 RMS(Int)=  0.00095039 XScale=  0.99983796
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00000012 RMS(Int)=  0.00095039 XScale=  0.99983788
 RedQX1 iteration     6 Try  2 RMS(Cart)=  0.00000012 RMS(Int)=  0.00095039 XScale=  0.99983784
 RedQX1 iteration     6 Try  3 RMS(Cart)=  0.00000012 RMS(Int)=  0.00095039 XScale=  0.99983786
 RedQX1 iteration     6 Try  4 RMS(Cart)=  0.00000012 RMS(Int)=  0.00095039 XScale=  0.99983797
 RedQX1 iteration     6 Try  5 RMS(Cart)=  0.00000012 RMS(Int)=  0.00095039 XScale=  0.99983826
 RedQX1 iteration     6 Try  6 RMS(Cart)=  0.00000004 RMS(Int)=  0.00095039 XScale=  0.99983845
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00007574 RMS(Int)=  0.00009884 XScale=  5.07793110
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00007586 RMS(Int)=  0.00007583 XScale=  2.54078573
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00007604 RMS(Int)=  0.00005370 XScale=  1.69517192
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00007633 RMS(Int)=  0.00003410 XScale=  1.27245648
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00007698 RMS(Int)=  0.00002412 XScale=  1.01888986
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000370 RMS(Int)=  0.00002403 XScale=  1.01918196
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41439  -0.00134   0.00000   0.00000  -0.00006  -8.41445
    Y1        1.14103   0.00207   0.00000   0.00000   0.00005   1.14108
    Z1        1.49733  -0.00066   0.00000   0.00000   0.00004   1.49737
    X7       -2.79385  -0.00026   0.00000   0.00000   0.00003  -2.79382
    Y7        8.99118  -0.00014   0.00000   0.00000  -0.00008   8.99110
    Z7        3.25692  -0.00168   0.00000   0.00000  -0.00003   3.25689
   X14       10.67111   0.00090   0.00000   0.00000   0.00002  10.67113
   Y14        1.10933  -0.00054   0.00000   0.00000   0.00003   1.10936
   Z14        4.16560  -0.00064   0.00000   0.00000   0.00002   4.16563
   X47       -5.76902   0.00078   0.00000   0.00000   0.00001  -5.76900
   Y47       -3.52320  -0.00220   0.00000   0.00000   0.00000  -3.52320
   Z47        6.28751   0.00273   0.00000   0.00000  -0.00004   6.28748
    R1        2.93930   0.00149  -0.00500   0.00329  -0.00113   2.93817
    R2        2.06958   0.00008  -0.00655   0.00512  -0.00143   2.06815
    R3        2.06860   0.00202  -0.00297   0.00628   0.00331   2.07191
    R4        2.07057   0.00085  -0.00030   0.00150   0.00120   2.07177
    R5        2.90763   0.00215  -0.00272   0.00578   0.00241   2.91004
    R6        2.07404   0.00088  -0.00671   0.00348  -0.00322   2.07081
    R7        2.06869   0.00081  -0.00079   0.00128   0.00049   2.06918
    R8        2.89251  -0.00045  -0.01292  -0.00113  -0.01536   2.87715
    R9        2.07176   0.00057  -0.00231   0.00142  -0.00089   2.07087
   R10        2.08035   0.00020  -0.00036  -0.00056  -0.00092   2.07943
   R11        2.48176   0.00868   0.01118   0.01036   0.02122   2.50297
   R12        2.42898   0.00358   0.00056   0.00270   0.00268   2.43166
   R13        2.79171   0.00075  -0.12961  -0.03192  -0.16223   2.62948
   R14        3.46546   0.00240  -0.06183   0.06210  -0.00022   3.46524
   R15        2.93932   0.00249   0.00506   0.01025   0.01575   2.95508
   R16        2.07226   0.00050   0.00088   0.00032   0.00121   2.07346
   R17        2.06801   0.00035   0.00022   0.00038   0.00060   2.06861
   R18        2.06908   0.00057   0.00048   0.00100   0.00149   2.07056
   R19        2.83240   0.00112   0.00002   0.00529   0.00582   2.83823
   R20        2.06935  -0.00016   0.00104  -0.00192  -0.00088   2.06847
   R21        2.07725   0.00008   0.00013  -0.00094  -0.00081   2.07643
   R22        2.61248   0.00145   0.00276   0.00387   0.00755   2.62003
   R23        2.65405   0.00020   0.00127  -0.00144  -0.00034   2.65371
   R24        2.65943   0.00090  -0.00123   0.00325   0.00255   2.66199
   R25        2.04836   0.00040  -0.00591   0.00313  -0.00278   2.04558
   R26        2.57805   0.00197   0.00406   0.00035   0.00416   2.58221
   R27        1.91235   0.00057   0.00029   0.00067   0.00097   1.91332
   R28        2.54736  -0.00034  -0.00058  -0.00240  -0.00297   2.54440
   R29        2.03536  -0.00002  -0.00019  -0.00036  -0.00055   2.03480
   R30        3.91745  -0.00066   0.00382   0.00137   0.00592   3.92337
   R31        2.94373   0.00209   0.00212   0.00374   0.00569   2.94942
   R32        2.06802   0.00038   0.00118   0.00008   0.00126   2.06929
   R33        2.06715   0.00060   0.00057   0.00093   0.00150   2.06865
   R34        2.06743   0.00065   0.00029   0.00103   0.00132   2.06875
   R35        2.83996   0.00131   0.00114   0.00235   0.00344   2.84340
   R36        2.07633   0.00009   0.00077  -0.00099  -0.00022   2.07612
   R37        2.07520   0.00016   0.00021  -0.00068  -0.00047   2.07473
   R38        2.61311   0.00059   0.00202  -0.00004   0.00247   2.61558
   R39        2.65118   0.00061   0.00108  -0.00086  -0.00004   2.65114
   R40        2.65454  -0.00016  -0.00127  -0.00229  -0.00335   2.65119
   R41        2.03557   0.00020   0.00054   0.00013   0.00066   2.03623
   R42        2.58675   0.00215   0.00473   0.00153   0.00587   2.59262
   R43        1.91429   0.00038   0.00087   0.00005   0.00092   1.91521
   R44        2.53505   0.00041   0.00092  -0.00085   0.00009   2.53514
   R45        2.03732   0.00028   0.00003   0.00041   0.00044   2.03776
   R46        3.88343  -0.00033   0.00821   0.00085   0.00918   3.89261
   R47        1.88813   0.00350  -0.01018   0.01627   0.00626   1.89439
   R48        1.99988   0.00414   0.05614   0.00681   0.06218   2.06205
   R49        3.74553  -0.00858  -0.06616  -0.04215  -0.10913   3.63640
   R50        2.07148   0.00087  -0.00201   0.00236   0.00035   2.07183
   R51        2.07050   0.00174  -0.00199   0.00551   0.00352   2.07403
   R52        2.06679   0.00075  -0.00234   0.00222  -0.00012   2.06666
   R53        2.90872   0.00079   0.00300   0.00751   0.01208   2.92080
   R54        2.07823  -0.00136  -0.00114  -0.00043  -0.00157   2.07666
   R55        2.06713   0.00196  -0.00346   0.00555   0.00209   2.06922
   R56        2.95045   0.00132  -0.00516   0.00345  -0.00069   2.94976
   R57        2.06662   0.00194  -0.00152   0.00589   0.00437   2.07099
   R58        2.06822   0.00091  -0.00440   0.00379  -0.00061   2.06760
   R59        2.86133   0.00179   0.00189   0.00591   0.00779   2.86912
   R60        2.42081  -0.00084  -0.00141  -0.00141  -0.00190   2.41892
   R61        2.54597   0.00340  -0.00975   0.00963  -0.00012   2.54584
   R62        3.82401  -0.00177  -0.05037   0.00319  -0.04628   3.77773
   R63        1.91509   0.00186  -0.00345   0.00506   0.00161   1.91670
   R64        1.91163   0.00014   0.00029   0.00003   0.00032   1.91195
    A1        1.93568  -0.00098   0.00300   0.00091   0.00390   1.93958
    A2        1.94250   0.00064  -0.00027   0.00268   0.00240   1.94491
    A3        1.95458  -0.00016   0.00152  -0.00343  -0.00191   1.95267
    A4        1.87241   0.00038  -0.00761   0.00251  -0.00510   1.86731
    A5        1.87595   0.00043   0.00599   0.00003   0.00601   1.88196
    A6        1.87908  -0.00027  -0.00296  -0.00264  -0.00559   1.87349
    A7        1.99639  -0.00239  -0.00716  -0.01552  -0.02490   1.97149
    A8        1.90767   0.00091   0.00502   0.00574   0.01169   1.91936
    A9        1.92221   0.00044  -0.01219   0.00346  -0.00881   1.91339
   A10        1.89070   0.00026   0.00050   0.00379   0.00498   1.89568
   A11        1.88893   0.00082  -0.00441   0.00055  -0.00368   1.88525
   A12        1.85223   0.00012   0.02070   0.00329   0.02372   1.87596
   A13        1.99833   0.00054  -0.00588  -0.00932  -0.01928   1.97905
   A14        1.94962  -0.00022  -0.00442  -0.00041  -0.00466   1.94496
   A15        1.91476  -0.00021  -0.00461   0.00543   0.00228   1.91703
   A16        1.89400  -0.00087  -0.01393  -0.00379  -0.01709   1.87692
   A17        1.85642   0.00006   0.00665   0.00659   0.01481   1.87123
   A18        1.84201   0.00075   0.02555   0.00278   0.02794   1.86994
   A19        2.05161   0.00053   0.00840  -0.00451   0.00279   2.05441
   A20        2.09027  -0.00043   0.00455   0.00019   0.00604   2.09631
   A21        2.14115  -0.00010  -0.01238   0.00403  -0.00873   2.13243
   A22        1.85856  -0.00220  -0.00633   0.00097  -0.00616   1.85240
   A23        1.84978  -0.00095  -0.00568  -0.01895  -0.02702   1.82276
   A24        1.95788   0.00025  -0.00293   0.00081  -0.00212   1.95576
   A25        1.93532   0.00006   0.00018  -0.00081  -0.00063   1.93469
   A26        1.94763   0.00013   0.00001  -0.00027  -0.00026   1.94737
   A27        1.86361  -0.00014   0.00272   0.00008   0.00280   1.86641
   A28        1.88281  -0.00021  -0.00210   0.00118  -0.00093   1.88188
   A29        1.87229  -0.00012   0.00242  -0.00102   0.00140   1.87369
   A30        1.99437  -0.00105  -0.01173  -0.00360  -0.01476   1.97962
   A31        1.92323   0.00025  -0.00128   0.00262   0.00136   1.92458
   A32        1.92511  -0.00011  -0.00471  -0.00474  -0.01003   1.91507
   A33        1.87521   0.00016  -0.00067   0.00260   0.00165   1.87686
   A34        1.90890   0.00036  -0.00082   0.00016  -0.00115   1.90774
   A35        1.82916   0.00054   0.02246   0.00380   0.02638   1.85554
   A36        2.29361   0.00100   0.00603   0.01040   0.01675   2.31036
   A37        2.15137  -0.00077  -0.00366  -0.00960  -0.01429   2.13708
   A38        1.83771  -0.00022  -0.00168  -0.00016  -0.00200   1.83571
   A39        1.90588   0.00007   0.00022  -0.00119  -0.00110   1.90479
   A40        2.25370   0.00024   0.01008   0.00144   0.01125   2.26495
   A41        2.12030  -0.00029  -0.00945   0.00182  -0.00791   2.11239
   A42        1.90267  -0.00002   0.00142   0.00009   0.00167   1.90434
   A43        2.18622   0.00001  -0.00026  -0.00022  -0.00062   2.18560
   A44        2.19417   0.00001  -0.00101   0.00025  -0.00092   2.19325
   A45        1.91232   0.00006  -0.00259   0.00194  -0.00029   1.91202
   A46        2.16834  -0.00009   0.00182  -0.00189  -0.00028   2.16806
   A47        2.20243   0.00004   0.00089  -0.00003   0.00066   2.20309
   A48        1.86610   0.00011   0.00261  -0.00074   0.00161   1.86771
   A49        2.20336  -0.00326  -0.00788  -0.00808  -0.01432   2.18904
   A50        2.21334   0.00315   0.00545   0.00911   0.01303   2.22637
   A51        1.95312   0.00041  -0.00036   0.00214   0.00178   1.95490
   A52        1.94160   0.00010  -0.00154   0.00076  -0.00077   1.94083
   A53        1.93585  -0.00001  -0.00041  -0.00061  -0.00102   1.93482
   A54        1.87857  -0.00025   0.00041  -0.00071  -0.00030   1.87827
   A55        1.87577  -0.00022  -0.00024  -0.00077  -0.00101   1.87477
   A56        1.87548  -0.00007   0.00231  -0.00098   0.00133   1.87681
   A57        1.97731  -0.00040  -0.00386  -0.00504  -0.00896   1.96834
   A58        1.91244   0.00004  -0.00304   0.00090  -0.00199   1.91045
   A59        1.92058  -0.00012  -0.00355  -0.00042  -0.00424   1.91634
   A60        1.90835  -0.00008  -0.00464   0.00086  -0.00386   1.90450
   A61        1.90508   0.00010  -0.00228   0.00159  -0.00075   1.90433
   A62        1.83462   0.00053   0.01913   0.00271   0.02187   1.85649
   A63        2.28708  -0.00042  -0.00356  -0.00079  -0.00371   2.28338
   A64        2.17021   0.00065   0.00316   0.00088   0.00327   2.17349
   A65        1.82575  -0.00023   0.00034  -0.00009   0.00036   1.82611
   A66        1.91708   0.00058  -0.00068   0.00138   0.00041   1.91749
   A67        2.23875  -0.00024  -0.00317   0.00059  -0.00244   2.23632
   A68        2.12704  -0.00033   0.00365  -0.00188   0.00191   2.12894
   A69        1.90727  -0.00016   0.00011  -0.00154  -0.00143   1.90584
   A70        2.18831   0.00018   0.00037   0.00122   0.00159   2.18990
   A71        2.18760  -0.00002  -0.00046   0.00030  -0.00016   2.18744
   A72        1.91159  -0.00036  -0.00251   0.00125  -0.00101   1.91057
   A73        2.17366   0.00021   0.00288  -0.00095   0.00180   2.17545
   A74        2.19792   0.00015  -0.00038  -0.00032  -0.00083   2.19709
   A75        1.86296   0.00017   0.00284  -0.00114   0.00162   1.86458
   A76        2.07413  -0.00038   0.00300   0.00450   0.00838   2.08251
   A77        2.30966   0.00027  -0.00210  -0.00043  -0.00374   2.30591
   A78        1.78397  -0.00461  -0.05563  -0.03318  -0.08582   1.69814
   A79        2.10789   0.00023  -0.00918  -0.00884  -0.01665   2.09123
   A80        1.93459   0.00237   0.06179   0.01279   0.06854   2.00313
   A81        2.25337   0.00369   0.01900   0.00884   0.02757   2.28094
   A82        2.59569   0.00437   0.02928   0.03492   0.05966   2.65535
   A83        1.89669  -0.00013   0.00304  -0.00154   0.00137   1.89806
   A84        1.86906  -0.00038   0.00419   0.00129   0.00549   1.87455
   A85        1.95141   0.00025  -0.01054   0.00329  -0.00732   1.94409
   A86        1.87873  -0.00041  -0.00508  -0.00144  -0.00645   1.87228
   A87        1.94150  -0.00020  -0.00980   0.00118  -0.00865   1.93285
   A88        1.92354   0.00083   0.01877  -0.00294   0.01587   1.93941
   A89        1.92297  -0.00113   0.00403  -0.00234   0.00107   1.92405
   A90        1.92385  -0.00180   0.00105  -0.00236  -0.00158   1.92227
   A91        1.97969   0.00394  -0.02830   0.00372  -0.02398   1.95571
   A92        1.84021   0.00146   0.02033   0.00580   0.02625   1.86646
   A93        1.89060  -0.00204  -0.00129  -0.00831  -0.01012   1.88048
   A94        1.90097  -0.00060   0.00806   0.00361   0.01133   1.91230
   A95        1.92763  -0.00153  -0.04026  -0.00465  -0.04459   1.88304
   A96        1.90918  -0.00134   0.02305  -0.00268   0.02033   1.92951
   A97        1.92579   0.00517   0.02117   0.02337   0.04337   1.96916
   A98        1.88095   0.00090   0.00370  -0.00032   0.00355   1.88450
   A99        1.92927  -0.00164  -0.01232  -0.00492  -0.01656   1.91271
   A100       1.88998  -0.00168   0.00601  -0.01157  -0.00668   1.88330
   A101       2.13860  -0.00021  -0.00079   0.00305   0.00470   2.14331
   A102       2.06712   0.00068  -0.00739   0.00282  -0.00640   2.06072
   A103       2.07714  -0.00047   0.01078  -0.00787   0.00115   2.07829
   A104       2.59503   0.00608   0.05281   0.05024   0.10732   2.70234
   A105       2.08094   0.00028   0.01231  -0.00153   0.01007   2.09101
   A106       2.12515   0.00021   0.00809  -0.00349   0.00389   2.12904
   A107       2.07543  -0.00050  -0.01879  -0.00010  -0.01960   2.05583
   A108       1.79038  -0.00099  -0.01502  -0.00364  -0.01979   1.77058
   A109       1.83041   0.00027   0.03363   0.01333   0.04750   1.87790
   A110       2.06954   0.00019   0.00363  -0.00289   0.00220   2.07174
   A111       2.21822   0.00127  -0.01060  -0.01081  -0.02099   2.19723
   A112       1.79806   0.00072   0.01190  -0.00045   0.01288   1.81093
   A113       1.78217  -0.00134  -0.02359   0.00304  -0.02297   1.75920
    D1       -0.02401   0.00024  -0.02436  -0.02656  -0.05095  -0.07496
    D2        2.09902  -0.00039  -0.02490  -0.02807  -0.05307   2.04595
    D3       -2.15573   0.00053  -0.00389  -0.01878  -0.02255  -2.17828
    D4       -2.10714  -0.00001  -0.01659  -0.03208  -0.04870  -2.15584
    D5        0.01589  -0.00064  -0.01712  -0.03359  -0.05082  -0.03493
    D6        2.04432   0.00029   0.00388  -0.02431  -0.02030   2.02402
    D7        2.07165   0.00000  -0.01367  -0.02821  -0.04189   2.02975
    D8       -2.08850  -0.00063  -0.01420  -0.02972  -0.04402  -2.13252
    D9       -0.06007   0.00030   0.00680  -0.02043  -0.01350  -0.07357
   D10       -1.11230   0.00026  -0.01460  -0.01708  -0.03083  -1.14313
   D11        1.04929  -0.00067  -0.04182  -0.02985  -0.07173   0.97756
   D12        3.08558  -0.00001  -0.01586  -0.02327  -0.03857   3.04701
   D13        3.03857   0.00051  -0.01660  -0.01680  -0.03273   3.00584
   D14       -1.08302  -0.00042  -0.04381  -0.02957  -0.07364  -1.15666
   D15        0.95327   0.00024  -0.01785  -0.02299  -0.04048   0.91279
   D16        1.03748  -0.00019  -0.03884  -0.02289  -0.06130   0.97618
   D17       -3.08411  -0.00112  -0.06606  -0.03566  -0.10221   3.09687
   D18       -1.04782  -0.00046  -0.04010  -0.02908  -0.06905  -1.11686
   D19       -0.47853  -0.00067  -0.00692  -0.04953  -0.05682  -0.53536
   D20        2.68123  -0.00065  -0.03240  -0.03174  -0.06513   2.61610
   D21       -2.66956  -0.00008   0.01463  -0.03909  -0.02417  -2.69373
   D22        0.49020  -0.00006  -0.01085  -0.02130  -0.03247   0.45773
   D23        1.63914  -0.00056  -0.01165  -0.04376  -0.05556   1.58357
   D24       -1.48429  -0.00055  -0.03713  -0.02598  -0.06386  -1.54815
   D25       -3.13176  -0.00049   0.01291   0.03058   0.03953  -3.09222
   D26       -0.00890  -0.00051   0.03953   0.01219   0.04818   0.03929
   D27       -3.13165  -0.00004  -0.01756  -0.01497  -0.03156   3.11998
   D28        0.02908  -0.00002  -0.04481   0.00385  -0.04038  -0.01129
   D29       -0.37985  -0.00075  -0.09395  -0.06362  -0.15791  -0.53776
   D30        0.19526   0.00094   0.08806  -0.02578   0.06634   0.26160
   D31       -0.02085  -0.00011  -0.01070  -0.02487  -0.03562  -0.05647
   D32        2.09229  -0.00046  -0.02081  -0.02204  -0.04273   2.04956
   D33       -2.17969   0.00028   0.00297  -0.01866  -0.01576  -2.19545
   D34       -2.10279  -0.00014  -0.01232  -0.02496  -0.03734  -2.14013
   D35        0.01035  -0.00048  -0.02243  -0.02214  -0.04444  -0.03409
   D36        2.02156   0.00025   0.00136  -0.01875  -0.01747   2.00409
   D37        2.09428  -0.00012  -0.01550  -0.02296  -0.03851   2.05576
   D38       -2.07577  -0.00046  -0.02561  -0.02014  -0.04562  -2.12139
   D39       -0.06456   0.00027  -0.00183  -0.01675  -0.01865  -0.08321
   D40        2.29961  -0.00056  -0.05076  -0.04052  -0.09083   2.20878
   D41       -0.88116  -0.00010  -0.02709  -0.01524  -0.04196  -0.92312
   D42        0.16010  -0.00030  -0.04081  -0.04341  -0.08411   0.07600
   D43       -3.02066   0.00017  -0.01714  -0.01813  -0.03524  -3.05590
   D44       -1.81605  -0.00119  -0.06630  -0.04928  -0.11533  -1.93138
   D45        1.28637  -0.00073  -0.04262  -0.02400  -0.06646   1.21991
   D46        3.11741   0.00032   0.02252   0.02752   0.05011  -3.11567
   D47        0.06359  -0.00004   0.01221   0.00000   0.01234   0.07594
   D48        0.00977  -0.00007   0.00209   0.00582   0.00768   0.01745
   D49       -3.04405  -0.00043  -0.00823  -0.02170  -0.03009  -3.07413
   D50       -3.11325  -0.00038  -0.02117  -0.02455  -0.04502   3.12492
   D51        0.01155  -0.00026  -0.01233  -0.01745  -0.02923  -0.01768
   D52       -0.00211   0.00001  -0.00254  -0.00461  -0.00714  -0.00925
   D53        3.12269   0.00013   0.00630   0.00248   0.00865   3.13134
   D54       -0.01398   0.00010  -0.00093  -0.00497  -0.00555  -0.01952
   D55       -3.12728  -0.00006  -0.00775  -0.01576  -0.02267   3.13323
   D56        3.04779   0.00045   0.00964   0.02004   0.02943   3.07722
   D57       -0.06552   0.00029   0.00281   0.00926   0.01231  -0.05321
   D58       -0.00668   0.00005   0.00209   0.00162   0.00393  -0.00275
   D59        3.12086   0.00004   0.00997   0.00342   0.01329   3.13415
   D60       -3.13139  -0.00007  -0.00681  -0.00551  -0.01195   3.13985
   D61       -0.00384  -0.00008   0.00107  -0.00371  -0.00259  -0.00643
   D62        0.01255  -0.00010  -0.00073   0.00201   0.00095   0.01350
   D63        3.12564  -0.00007   0.00584   0.01252   0.01797  -3.13957
   D64       -3.11466  -0.00008  -0.00881   0.00019  -0.00863  -3.12329
   D65       -0.00156  -0.00005  -0.00225   0.01069   0.00839   0.00683
   D66        2.88805  -0.00013  -0.03545  -0.00429  -0.04052   2.84753
   D67        0.54371  -0.00120  -0.03335   0.00302  -0.03087   0.51284
   D68       -1.42974   0.00018  -0.02933  -0.00868  -0.03717  -1.46691
   D69       -0.21974  -0.00024  -0.04349  -0.01694  -0.06086  -0.28060
   D70       -2.56407  -0.00132  -0.04139  -0.00963  -0.05121  -2.61528
   D71        1.74566   0.00006  -0.03736  -0.02133  -0.05751   1.68815
   D72       -0.01021  -0.00009  -0.00505  -0.00915  -0.01410  -0.02431
   D73       -2.14641   0.00026   0.00590  -0.00742  -0.00158  -2.14799
   D74        2.12777  -0.00033  -0.01341  -0.01096  -0.02440   2.10337
   D75        2.09189  -0.00007  -0.00584  -0.00806  -0.01381   2.07809
   D76       -0.04431   0.00029   0.00511  -0.00633  -0.00128  -0.04559
   D77       -2.05331  -0.00030  -0.01420  -0.00987  -0.02410  -2.07742
   D78       -2.10478  -0.00009  -0.00422  -0.00919  -0.01332  -2.11810
   D79        2.04221   0.00027   0.00673  -0.00746  -0.00080   2.04141
   D80        0.03320  -0.00032  -0.01258  -0.01101  -0.02362   0.00958
   D81       -0.53475   0.00004   0.00627   0.00295   0.00889  -0.52587
   D82        2.58598   0.00004   0.00180   0.00289   0.00420   2.59018
   D83        1.60372  -0.00026  -0.00377   0.00126  -0.00254   1.60118
   D84       -1.55873  -0.00025  -0.00825   0.00121  -0.00723  -1.56596
   D85       -2.68131   0.00039   0.01525   0.00582   0.02101  -2.66030
   D86        0.43942   0.00039   0.01077   0.00576   0.01632   0.45575
   D87        3.10833  -0.00015   0.00183  -0.00791  -0.00647   3.10186
   D88       -0.06019  -0.00008  -0.00719  -0.00385  -0.01107  -0.07126
   D89       -0.01547  -0.00016   0.00562  -0.00788  -0.00252  -0.01798
   D90        3.09921  -0.00009  -0.00340  -0.00382  -0.00712   3.09209
   D91       -3.11355   0.00011  -0.00235   0.00645   0.00449  -3.10907
   D92        0.02508   0.00002   0.00160   0.00152   0.00325   0.02833
   D93        0.01178   0.00011  -0.00589   0.00640   0.00077   0.01255
   D94       -3.13277   0.00001  -0.00194   0.00146  -0.00047  -3.13324
   D95        0.01368   0.00015  -0.00334   0.00654   0.00336   0.01704
   D96       -2.87594  -0.00010  -0.01537  -0.00318  -0.01806  -2.89399
   D97       -3.10302   0.00009   0.00510   0.00274   0.00770  -3.09532
   D98        0.29054  -0.00016  -0.00694  -0.00698  -0.01371   0.27683
   D99       -0.00371  -0.00002   0.00406  -0.00259   0.00129  -0.00242
   D100       3.13043  -0.00013   0.00169  -0.00506  -0.00358   3.12685
   D101       3.14084   0.00007   0.00011   0.00234   0.00253  -3.13982
   D102      -0.00821  -0.00004  -0.00226  -0.00013  -0.00234  -0.01055
   D103      -0.00594  -0.00007  -0.00048  -0.00233  -0.00281  -0.00875
   D104       2.83575   0.00008   0.01511   0.01023   0.02514   2.86089
   D105      -3.13995   0.00004   0.00192   0.00018   0.00213  -3.13782
   D106      -0.29826   0.00019   0.01751   0.01274   0.03008  -0.26819
   D107       0.97943   0.00035   0.00905   0.01423   0.02321   1.00264
   D108       3.07209   0.00063   0.03489   0.02219   0.05672   3.12881
   D109      -1.17930   0.00025   0.00635   0.01918   0.02391  -1.15539
   D110      -1.83331   0.00009  -0.00788   0.00133  -0.00632  -1.83962
   D111       0.25936   0.00037   0.01796   0.00929   0.02719   0.28655
   D112       2.29115  -0.00001  -0.01058   0.00628  -0.00562   2.28554
   D113      -0.35719   0.00034  -0.08055   0.02187  -0.05522  -0.41241
   D114       1.79910  -0.00031  -0.05186   0.00470  -0.04602   1.75308
   D115       0.55516   0.00034   0.11494   0.04071   0.15633   0.71148
   D116      -1.71347   0.00176   0.12586   0.06638   0.19658  -1.51689
   D117      -2.30207   0.00170   0.00600   0.01891   0.02486  -2.27721
   D118       1.90580   0.00194   0.00129   0.01850   0.02129   1.92709
   D119      -0.13306   0.00141   0.01405   0.02295   0.03726  -0.09580
   D120      -0.21897  -0.00244  -0.02296  -0.02277  -0.04772  -0.26669
   D121      -2.29428  -0.00220  -0.02767  -0.02318  -0.05129  -2.34557
   D122       1.95005  -0.00272  -0.01491  -0.01873  -0.03532   1.91473
   D123       3.06788   0.00023   0.00608  -0.02047  -0.01451   3.05338
   D124       1.04412   0.00018  -0.02157  -0.02477  -0.04628   0.99784
   D125      -1.09264  -0.00049  -0.01257  -0.03036  -0.04296  -1.13561
   D126      -1.09122   0.00010  -0.00453  -0.01930  -0.02386  -1.11508
   D127      -3.11498   0.00004  -0.03218  -0.02360  -0.05564   3.11257
   D128       1.03144  -0.00063  -0.02318  -0.02919  -0.05232   0.97912
   D129       0.99120   0.00000  -0.00484  -0.02226  -0.02720   0.96401
   D130      -1.03256  -0.00005  -0.03249  -0.02656  -0.05898  -1.09153
   D131       3.11386  -0.00072  -0.02349  -0.03214  -0.05566   3.05821
   D132      -0.77188  -0.00095  -0.07158  -0.08885  -0.16044  -0.93232
   D133      -2.83934  -0.00032  -0.06629  -0.08401  -0.15004  -2.98939
   D134       1.36642  -0.00057  -0.10004  -0.08236  -0.18329   1.18312
   D135       1.36878  -0.00124  -0.08659  -0.09540  -0.18165   1.18713
   D136      -0.69868  -0.00060  -0.08131  -0.09056  -0.17126  -0.86994
   D137      -2.77611  -0.00085  -0.11506  -0.08891  -0.20451  -2.98061
   D138      -2.92127  -0.00091  -0.05925  -0.09106  -0.15016  -3.07144
   D139       1.29445  -0.00027  -0.05397  -0.08622  -0.13977   1.15468
   D140      -0.78297  -0.00052  -0.08772  -0.08457  -0.17302  -0.95599
   D141       1.47439  -0.00111  -0.01627  -0.02845  -0.04431   1.43008
   D142      -1.63973  -0.00085  -0.08514   0.05754  -0.02656  -1.66629
   D143      -2.67146  -0.00065  -0.06112  -0.02178  -0.08315  -2.75460
   D144       0.49760  -0.00039  -0.13000   0.06422  -0.06539   0.43221
   D145      -0.61468  -0.00150  -0.06006  -0.03190  -0.09204  -0.70672
   D146       2.55438  -0.00124  -0.12894   0.05409  -0.07428   2.48010
   D147      -0.32077  -0.00187  -0.08405  -0.00173  -0.08309  -0.40386
   D148       2.79320  -0.00212  -0.01541  -0.08803  -0.10113   2.69207
   D149       3.05036  -0.00012   0.03675  -0.06013  -0.02351   3.02685
   D150      -0.02846   0.00003   0.01033   0.03604   0.04620   0.01775
   D151      -0.06475   0.00012  -0.02926   0.02260  -0.00649  -0.07124
   D152       3.13962   0.00028  -0.05569   0.11877   0.06322  -3.08035
   D153       0.04702   0.00014   0.04211  -0.01012   0.03410   0.08112
   D154       2.00819  -0.00050   0.03344  -0.01629   0.01952   2.02771
   D155      -1.95265   0.00064   0.01512  -0.02733  -0.00969  -1.96234
         Item               Value     Threshold  Converged?
 Maximum Force            0.008709     0.000450     NO 
 RMS     Force            0.001297     0.000300     NO 
 Maximum Displacement     1.068236     0.001800     NO 
 RMS     Displacement     0.142227     0.001200     NO 
 Predicted change in Energy=-4.215781D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.451194    0.816560    0.552503
      2          6           0       -5.108523    0.541347   -0.829387
      3          6           0       -4.825516   -0.877312   -1.357294
      4          6           0       -3.356313   -1.123224   -1.672009
      5          8           0       -2.631014   -0.089976   -2.072859
      6          8           0       -2.860351   -2.304926   -1.556217
      7          6           0       -1.619689    5.104329    1.305620
      8          6           0       -1.621788    4.395237   -0.088126
      9          6           0       -0.670927    3.235481   -0.169398
     10          6           0       -0.842673    1.910512   -0.539844
     11          7           0        0.686771    3.349116    0.170820
     12          6           0        1.289624    2.132411    0.017941
     13          7           0        0.383339    1.230309   -0.403664
     14          6           0        5.680513    1.231878    1.635540
     15          6           0        6.044824    0.217847    0.506375
     16          6           0        4.839903   -0.262749   -0.255992
     17          6           0        3.525414   -0.432748    0.142721
     18          7           0        4.847737   -0.620302   -1.612566
     19          6           0        3.577295   -0.970506   -1.994129
     20          7           0        2.748564   -0.858608   -0.945126
     21          1           0       -3.961862   -0.081351    0.942449
     22          1           0       -5.195741    1.124249    1.296203
     23          1           0       -3.698200    1.611371    0.495715
     24          1           0       -6.193513    0.679484   -0.761905
     25          1           0       -4.730775    1.258323   -1.565727
     26          1           0       -5.142019   -1.642370   -0.639368
     27          1           0       -5.390716   -1.050009   -2.285502
     28          1           0       -0.959547    4.600914    2.023046
     29          1           0       -2.623175    5.106817    1.742996
     30          1           0       -1.295150    6.147847    1.226302
     31          1           0       -2.622755    4.017931   -0.320139
     32          1           0       -1.376035    5.122281   -0.874496
     33          1           0       -1.719926    1.407606   -0.926185
     34          1           0        1.142467    4.199153    0.478880
     35          1           0        2.333140    1.945653    0.206701
     36          1           0        4.606393    1.442441    1.667077
     37          1           0        5.972414    0.850631    2.619294
     38          1           0        6.197023    2.185259    1.484766
     39          1           0        6.562238   -0.646904    0.943961
     40          1           0        6.752647    0.679936   -0.194227
     41          1           0        3.106828   -0.304087    1.127247
     42          1           0        5.661290   -0.617052   -2.216948
     43          1           0        3.298443   -1.275109   -2.990257
     44          8           0       -0.547128   -1.296695   -2.186168
     45          1           0       -1.109572   -2.118131   -2.068508
     46          1           0       -1.363738   -0.592192   -2.352062
     47          6           0       -2.872754   -1.540859    3.087917
     48          1           0       -3.020454   -2.234828    2.252088
     49          1           0       -2.826192   -2.117052    4.020869
     50          1           0       -3.759342   -0.903021    3.144075
     51          6           0       -1.591003   -0.697645    2.900691
     52          1           0       -1.508778    0.051756    3.700229
     53          1           0       -1.634996   -0.150082    1.953467
     54          6           0       -0.301098   -1.575907    2.937394
     55          1           0       -0.320951   -2.164802    3.861436
     56          1           0        0.592639   -0.945101    2.958185
     57          6           0       -0.187973   -2.506435    1.743045
     58          8           0        0.261349   -2.124892    0.606812
     59          7           0       -0.629411   -3.771742    1.881173
     60          1           0       -0.659546   -4.386063    1.074668
     61          1           0       -1.041243   -4.104559    2.743314
     62         30           0        0.694604   -0.781925   -0.809201
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1787940      0.1049404      0.0897028
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2952.9148315139 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19698 LenP2D=   73818.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.69D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999929   -0.009754    0.000784    0.006804 Ang=  -1.37 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.44450819     A.U. after   12 cycles
            NFock= 12  Conv=0.79D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19698 LenP2D=   73818.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.001274651    0.000837823    0.000254765
      3        6          -0.000270663    0.000405845   -0.000107456
      4        6           0.001025755   -0.002663809   -0.000199486
      5        8          -0.001019621    0.003277968   -0.002511347
      6        8          -0.001875076   -0.001164607    0.000588817
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000297249   -0.000423564    0.000355299
      9        6           0.000061337   -0.000832319   -0.001269103
     10        6           0.000437940    0.000325114    0.001366297
     11        7           0.000207432    0.000041794    0.000356230
     12        6          -0.001659506    0.000006704    0.000777897
     13        7           0.002618908   -0.000104585    0.000045013
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000350990   -0.000140959   -0.000104121
     16        6          -0.000612788   -0.000034349    0.000057400
     17        6           0.000930055   -0.000514009   -0.000179144
     18        7           0.000032965   -0.000187401    0.000029374
     19        6          -0.000402150    0.000232868    0.000153422
     20        7          -0.000403782    0.000038384    0.000171997
     21        1           0.000915323   -0.001012615   -0.000198651
     22        1          -0.000628761    0.000730604    0.000585351
     23        1           0.000662123   -0.000065638    0.000010653
     24        1          -0.001131102    0.000281716    0.000007853
     25        1          -0.001121688    0.000358363   -0.000676757
     26        1          -0.001216546   -0.000549264   -0.000526164
     27        1           0.000243293   -0.000471165    0.000115119
     28        1          -0.000419131   -0.000238716    0.000025636
     29        1          -0.000151323    0.000306725   -0.000133592
     30        1           0.000098665    0.000124178   -0.000120502
     31        1           0.000356888    0.000508828   -0.000435067
     32        1          -0.000882770    0.000085142   -0.000191793
     33        1          -0.000831980    0.000013669   -0.000210032
     34        1           0.000022012    0.000105361   -0.000102074
     35        1           0.000212100    0.000148624   -0.000410945
     36        1           0.000206398    0.000144947    0.000000701
     37        1          -0.000036317    0.000111722    0.000199358
     38        1           0.000237058    0.000108989    0.000190030
     39        1           0.000677179    0.000432407   -0.000382926
     40        1           0.000271533   -0.000498663    0.000135864
     41        1          -0.000292891    0.000052664   -0.000185910
     42        1          -0.000149260    0.000015929    0.000023923
     43        1           0.000096995    0.000103943   -0.000143424
     44        8           0.004907783   -0.002581686   -0.006766328
     45        1           0.000954864   -0.000045905    0.001306558
     46        1          -0.002911312    0.001256696    0.003877321
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000802581   -0.000273790   -0.000066358
     49        1          -0.000251163   -0.000892685    0.000762687
     50        1          -0.000196736    0.001045824    0.000077565
     51        6          -0.000697116   -0.002966916   -0.001121391
     52        1           0.000077155   -0.001486882   -0.000159612
     53        1          -0.000206552    0.001301763   -0.001102925
     54        6           0.000173023   -0.000803564    0.001755338
     55        1           0.001921881   -0.000495264    0.001012631
     56        1           0.000643357    0.001521841   -0.000381127
     57        6          -0.004035315    0.001557720   -0.003951356
     58        8           0.002222042    0.002138404    0.008049821
     59        7          -0.001897300   -0.003912349    0.000753473
     60        1           0.000888860    0.000046791   -0.001736653
     61        1           0.000823594    0.000528020    0.000930738
     62       30           0.000383191    0.000702655   -0.002418758
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008049821 RMS     0.001352428

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006394755 RMS     0.000900308
 Search for a local minimum.
 Step number  10 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    9   10
 DE= -3.94D-03 DEPred=-4.22D-03 R= 9.34D-01
 TightC=F SS=  1.41D+00  RLast= 8.25D-01 DXNew= 4.7504D+00 2.4745D+00
 Trust test= 9.34D-01 RLast= 8.25D-01 DXMaxT set to 2.82D+00
 ITU=  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00235   0.00241   0.00307   0.00322   0.00332
     Eigenvalues ---    0.00349   0.00451   0.00537   0.00720   0.00771
     Eigenvalues ---    0.00813   0.00867   0.00874   0.01000   0.01199
     Eigenvalues ---    0.01281   0.01546   0.01647   0.01671   0.01869
     Eigenvalues ---    0.01996   0.02312   0.02318   0.02356   0.02361
     Eigenvalues ---    0.02503   0.02508   0.02548   0.02580   0.02638
     Eigenvalues ---    0.02724   0.02739   0.03199   0.03535   0.03591
     Eigenvalues ---    0.03772   0.03872   0.03988   0.04062   0.04201
     Eigenvalues ---    0.04485   0.04687   0.04958   0.05101   0.05186
     Eigenvalues ---    0.05321   0.05339   0.05375   0.05381   0.05399
     Eigenvalues ---    0.05465   0.05470   0.05478   0.05495   0.05766
     Eigenvalues ---    0.05927   0.06473   0.07294   0.07753   0.07857
     Eigenvalues ---    0.08190   0.08333   0.09040   0.09265   0.09478
     Eigenvalues ---    0.09538   0.09630   0.11347   0.11792   0.12097
     Eigenvalues ---    0.12298   0.12801   0.12879   0.12970   0.13102
     Eigenvalues ---    0.13674   0.15198   0.15579   0.15904   0.15980
     Eigenvalues ---    0.15991   0.15993   0.15997   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16012
     Eigenvalues ---    0.16191   0.16222   0.16441   0.18074   0.19302
     Eigenvalues ---    0.20103   0.21307   0.21480   0.21613   0.22261
     Eigenvalues ---    0.22363   0.22709   0.22789   0.22981   0.23460
     Eigenvalues ---    0.23934   0.24354   0.24528   0.24809   0.25023
     Eigenvalues ---    0.25233   0.27905   0.28231   0.28343   0.28568
     Eigenvalues ---    0.28894   0.29160   0.29541   0.29911   0.32307
     Eigenvalues ---    0.32715   0.34559   0.35660   0.36889   0.37077
     Eigenvalues ---    0.37209   0.37226   0.37227   0.37229   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37234   0.37252   0.37356   0.38598
     Eigenvalues ---    0.43249   0.43588   0.45371   0.47040   0.47235
     Eigenvalues ---    0.47679   0.47687   0.47744   0.48366   0.50596
     Eigenvalues ---    0.51000   0.51912   0.58367   0.59614   0.59872
     Eigenvalues ---    0.61749   0.74145   0.76042   0.797401000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.24084027D-03 EMin= 2.35018591D-03
 Quartic linear search produced a step of  0.00392.
 Iteration  1 RMS(Cart)=  0.06746758 RMS(Int)=  0.00129447
 Iteration  2 RMS(Cart)=  0.00255525 RMS(Int)=  0.00019401
 New curvilinear step failed, DQL= 4.95D-05 SP=-2.09D-02.
 ITry= 1 IFail=1 DXMaxC= 2.67D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06080139 RMS(Int)=  0.00105165
 Iteration  2 RMS(Cart)=  0.00206760 RMS(Int)=  0.00015732
 New curvilinear step failed, DQL= 3.70D-05 SP=-2.70D-02.
 ITry= 2 IFail=1 DXMaxC= 2.40D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05411399 RMS(Int)=  0.00083365
 Iteration  2 RMS(Cart)=  0.00163246 RMS(Int)=  0.00012449
 New curvilinear step failed, DQL= 2.74D-05 SP=-2.77D-02.
 ITry= 3 IFail=1 DXMaxC= 2.13D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04740680 RMS(Int)=  0.00064064
 Iteration  2 RMS(Cart)=  0.00124946 RMS(Int)=  0.00009552
 New curvilinear step failed, DQL= 2.01D-05 SP=-2.84D-02.
 ITry= 4 IFail=1 DXMaxC= 1.87D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04068122 RMS(Int)=  0.00047277
 Iteration  2 RMS(Cart)=  0.00091826 RMS(Int)=  0.00007042
 New curvilinear step failed, DQL= 1.44D-05 SP=-2.38D-02.
 ITry= 5 IFail=1 DXMaxC= 1.60D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03393871 RMS(Int)=  0.00033019
 Iteration  2 RMS(Cart)=  0.00063850 RMS(Int)=  0.00004918
 New curvilinear step failed, DQL= 1.01D-05 SP=-1.96D-02.
 ITry= 6 IFail=1 DXMaxC= 1.33D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02718082 RMS(Int)=  0.00021303
 Iteration  2 RMS(Cart)=  0.00040987 RMS(Int)=  0.00003184
 New curvilinear step failed, DQL= 6.69D-06 SP=-1.53D-02.
 ITry= 7 IFail=1 DXMaxC= 1.07D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02040929 RMS(Int)=  0.00012138
 Iteration  2 RMS(Cart)=  0.00023202 RMS(Int)=  0.00001843
 New curvilinear step failed, DQL= 4.15D-06 SP=-9.28D-03.
 ITry= 8 IFail=1 DXMaxC= 8.02D-02 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01362669 RMS(Int)=  0.00005538
 Iteration  2 RMS(Cart)=  0.00010464 RMS(Int)=  0.00000908
 Iteration  3 RMS(Cart)=  0.00000024 RMS(Int)=  0.00000908
 ITry= 9 IFail=0 DXMaxC= 5.36D-02 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41445   0.00043   0.00000   0.00000   0.00000  -8.41445
    Y1        1.14108  -0.00064   0.00000   0.00000   0.00000   1.14108
    Z1        1.49737  -0.00150   0.00000   0.00000   0.00000   1.49737
    X7       -2.79382  -0.00051   0.00000   0.00000   0.00000  -2.79382
    Y7        8.99110   0.00006   0.00000   0.00000   0.00000   8.99110
    Z7        3.25689  -0.00050   0.00000   0.00000   0.00000   3.25689
   X14       10.67113   0.00054   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936  -0.00017   0.00000   0.00000   0.00000   1.10936
   Z14        4.16563  -0.00028   0.00000   0.00000   0.00000   4.16563
   X47       -5.76900  -0.00103   0.00000   0.00000   0.00000  -5.76900
   Y47       -3.52320  -0.00272   0.00000   0.00000   0.00000  -3.52320
   Z47        6.28748   0.00047   0.00000   0.00000   0.00000   6.28748
    R1        2.93817   0.00197   0.00000   0.00465   0.00094   2.93911
    R2        2.06815   0.00115  -0.00001   0.00328   0.00064   2.06879
    R3        2.07191   0.00104   0.00001   0.00275   0.00057   2.07248
    R4        2.07177   0.00043   0.00000   0.00096   0.00019   2.07197
    R5        2.91004   0.00223   0.00001   0.00739   0.00149   2.91152
    R6        2.07081   0.00116  -0.00001   0.00182   0.00035   2.07117
    R7        2.06918   0.00023   0.00000   0.00013   0.00003   2.06921
    R8        2.87715   0.00204  -0.00006   0.00389   0.00071   2.87786
    R9        2.07087   0.00046   0.00000   0.00055   0.00011   2.07098
   R10        2.07943  -0.00016   0.00000  -0.00098  -0.00020   2.07923
   R11        2.50297   0.00248   0.00008   0.00636   0.00135   2.50433
   R12        2.43166   0.00108   0.00001   0.00090   0.00018   2.43185
   R13        2.62948   0.00134  -0.00064   0.02343   0.00405   2.63353
   R14        3.46524   0.00214   0.00000   0.07444   0.01488   3.48013
   R15        2.95508   0.00030   0.00006   0.00220   0.00050   2.95558
   R16        2.07346  -0.00010   0.00000  -0.00040  -0.00008   2.07339
   R17        2.06861   0.00010   0.00000   0.00010   0.00002   2.06864
   R18        2.07056   0.00016   0.00001   0.00026   0.00006   2.07062
   R19        2.83823   0.00035   0.00002   0.00085   0.00019   2.83842
   R20        2.06847  -0.00037   0.00000  -0.00150  -0.00030   2.06817
   R21        2.07643  -0.00005   0.00000  -0.00077  -0.00016   2.07628
   R22        2.62003  -0.00068   0.00003  -0.00102  -0.00017   2.61986
   R23        2.65371  -0.00006   0.00000  -0.00055  -0.00011   2.65359
   R24        2.66199   0.00053   0.00001   0.00123   0.00026   2.66224
   R25        2.04558   0.00076  -0.00001   0.00167   0.00032   2.04590
   R26        2.58221  -0.00017   0.00002  -0.00126  -0.00024   2.58197
   R27        1.91332   0.00006   0.00000   0.00001   0.00001   1.91332
   R28        2.54440  -0.00053  -0.00001  -0.00193  -0.00040   2.54400
   R29        2.03480   0.00009   0.00000   0.00010   0.00002   2.03482
   R30        3.92337   0.00002   0.00002  -0.00222  -0.00042   3.92295
   R31        2.94942   0.00086   0.00002   0.00206   0.00043   2.94986
   R32        2.06929  -0.00017   0.00000  -0.00057  -0.00011   2.06918
   R33        2.06865   0.00013   0.00001   0.00029   0.00007   2.06871
   R34        2.06875   0.00019   0.00001   0.00040   0.00008   2.06883
   R35        2.84340   0.00064   0.00001   0.00207   0.00043   2.84383
   R36        2.07612  -0.00022   0.00000  -0.00105  -0.00021   2.07590
   R37        2.07473  -0.00010   0.00000  -0.00083  -0.00017   2.07456
   R38        2.61558  -0.00037   0.00001  -0.00130  -0.00024   2.61534
   R39        2.65114   0.00012   0.00000  -0.00018  -0.00004   2.65110
   R40        2.65119   0.00003  -0.00001  -0.00110  -0.00023   2.65096
   R41        2.03623  -0.00004   0.00000  -0.00005  -0.00001   2.03622
   R42        2.59262   0.00010   0.00002  -0.00016  -0.00001   2.59260
   R43        1.91521  -0.00014   0.00000  -0.00037  -0.00007   1.91514
   R44        2.53514  -0.00030   0.00000  -0.00087  -0.00017   2.53496
   R45        2.03776   0.00008   0.00000   0.00014   0.00003   2.03779
   R46        3.89261  -0.00034   0.00004  -0.00136  -0.00023   3.89238
   R47        1.89439   0.00103   0.00002  -0.00580  -0.00113   1.89326
   R48        2.06205   0.00401   0.00024   0.02652   0.00555   2.06760
   R49        3.63640   0.00259  -0.00043  -0.00949  -0.00233   3.63406
   R50        2.07183   0.00033   0.00000   0.00127   0.00025   2.07208
   R51        2.07403   0.00113   0.00001   0.00311   0.00064   2.07466
   R52        2.06666   0.00080   0.00000   0.00147   0.00028   2.06695
   R53        2.92080  -0.00112   0.00005  -0.00060  -0.00005   2.92075
   R54        2.07666  -0.00110  -0.00001  -0.00109  -0.00022   2.07643
   R55        2.06922   0.00162   0.00001   0.00368   0.00074   2.06997
   R56        2.94976   0.00059   0.00000  -0.00045  -0.00008   2.94967
   R57        2.07099   0.00099   0.00002   0.00305   0.00063   2.07162
   R58        2.06760   0.00134   0.00000   0.00280   0.00056   2.06816
   R59        2.86912  -0.00008   0.00003   0.00072   0.00017   2.86929
   R60        2.41892  -0.00159  -0.00001  -0.00160  -0.00032   2.41859
   R61        2.54584   0.00316   0.00000   0.00664   0.00133   2.54717
   R62        3.77773   0.00305  -0.00018   0.02486   0.00479   3.78253
   R63        1.91670   0.00135   0.00001   0.00200   0.00041   1.91710
   R64        1.91195   0.00023   0.00000  -0.00006  -0.00001   1.91194
    A1        1.93958  -0.00064   0.00002   0.00036   0.00009   1.93967
    A2        1.94491   0.00024   0.00001   0.00157   0.00032   1.94523
    A3        1.95267   0.00012  -0.00001  -0.00094  -0.00020   1.95247
    A4        1.86731   0.00051  -0.00002   0.00192   0.00037   1.86768
    A5        1.88196  -0.00014   0.00002  -0.00167  -0.00031   1.88165
    A6        1.87349  -0.00007  -0.00002  -0.00127  -0.00028   1.87321
    A7        1.97149  -0.00049  -0.00010  -0.00102  -0.00032   1.97117
    A8        1.91936   0.00015   0.00005  -0.00091  -0.00013   1.91923
    A9        1.91339   0.00055  -0.00003   0.00449   0.00086   1.91426
   A10        1.89568   0.00014   0.00002   0.00020   0.00006   1.89575
   A11        1.88525   0.00009  -0.00001  -0.00086  -0.00019   1.88506
   A12        1.87596  -0.00044   0.00009  -0.00199  -0.00031   1.87565
   A13        1.97905   0.00032  -0.00008   0.00186   0.00028   1.97932
   A14        1.94496  -0.00040  -0.00002  -0.00198  -0.00042   1.94454
   A15        1.91703   0.00063   0.00001   0.00220   0.00046   1.91749
   A16        1.87692   0.00022  -0.00007   0.00238   0.00041   1.87733
   A17        1.87123  -0.00036   0.00006  -0.00222  -0.00038   1.87086
   A18        1.86994  -0.00046   0.00011  -0.00251  -0.00039   1.86955
   A19        2.05441  -0.00085   0.00001  -0.00333  -0.00065   2.05375
   A20        2.09631   0.00009   0.00002   0.00151   0.00033   2.09664
   A21        2.13243   0.00076  -0.00003   0.00187   0.00034   2.13276
   A22        1.85240  -0.00133  -0.00002  -0.00044  -0.00011   1.85229
   A23        1.82276   0.00029  -0.00011  -0.00397  -0.00091   1.82185
   A24        1.95576   0.00002  -0.00001  -0.00067  -0.00014   1.95562
   A25        1.93469  -0.00005   0.00000  -0.00154  -0.00031   1.93438
   A26        1.94737  -0.00015   0.00000  -0.00142  -0.00029   1.94709
   A27        1.86641   0.00000   0.00001   0.00110   0.00023   1.86664
   A28        1.88188   0.00020   0.00000   0.00272   0.00054   1.88242
   A29        1.87369  -0.00001   0.00001   0.00003   0.00001   1.87370
   A30        1.97962  -0.00014  -0.00006  -0.00529  -0.00112   1.97849
   A31        1.92458   0.00011   0.00001   0.00054   0.00011   1.92470
   A32        1.91507   0.00007  -0.00004  -0.00086  -0.00021   1.91486
   A33        1.87686   0.00026   0.00001   0.00405   0.00082   1.87767
   A34        1.90774   0.00016   0.00000   0.00260   0.00052   1.90826
   A35        1.85554  -0.00047   0.00010  -0.00065  -0.00003   1.85551
   A36        2.31036   0.00042   0.00007   0.00468   0.00100   2.31136
   A37        2.13708  -0.00045  -0.00006  -0.00573  -0.00121   2.13587
   A38        1.83571   0.00003  -0.00001   0.00093   0.00018   1.83589
   A39        1.90479   0.00015   0.00000  -0.00155  -0.00032   1.90447
   A40        2.26495  -0.00050   0.00004  -0.00037  -0.00003   2.26492
   A41        2.11239   0.00033  -0.00003   0.00204   0.00038   2.11277
   A42        1.90434  -0.00013   0.00001  -0.00015  -0.00002   1.90431
   A43        2.18560   0.00002   0.00000   0.00017   0.00003   2.18563
   A44        2.19325   0.00011   0.00000  -0.00002  -0.00001   2.19324
   A45        1.91202   0.00033   0.00000   0.00010   0.00002   1.91204
   A46        2.16806  -0.00023   0.00000  -0.00068  -0.00014   2.16792
   A47        2.20309  -0.00011   0.00000   0.00056   0.00011   2.20320
   A48        1.86771  -0.00037   0.00001   0.00079   0.00016   1.86788
   A49        2.18904  -0.00092  -0.00006  -0.00707  -0.00147   2.18758
   A50        2.22637   0.00128   0.00005   0.00641   0.00132   2.22769
   A51        1.95490   0.00013   0.00001   0.00071   0.00015   1.95505
   A52        1.94083   0.00022   0.00000   0.00051   0.00010   1.94092
   A53        1.93482   0.00004   0.00000  -0.00070  -0.00014   1.93468
   A54        1.87827  -0.00013   0.00000   0.00037   0.00007   1.87834
   A55        1.87477  -0.00008   0.00000   0.00004   0.00000   1.87477
   A56        1.87681  -0.00021   0.00001  -0.00098  -0.00019   1.87662
   A57        1.96834   0.00006  -0.00004   0.00061   0.00010   1.96844
   A58        1.91045   0.00006  -0.00001  -0.00043  -0.00009   1.91036
   A59        1.91634   0.00011  -0.00002  -0.00048  -0.00012   1.91622
   A60        1.90450   0.00016  -0.00002   0.00140   0.00026   1.90476
   A61        1.90433   0.00001   0.00000   0.00052   0.00010   1.90443
   A62        1.85649  -0.00042   0.00009  -0.00176  -0.00026   1.85622
   A63        2.28338   0.00021  -0.00001   0.00028   0.00005   2.28343
   A64        2.17349   0.00008   0.00001   0.00013   0.00003   2.17352
   A65        1.82611  -0.00029   0.00000  -0.00045  -0.00009   1.82602
   A66        1.91749   0.00030   0.00000   0.00026   0.00005   1.91754
   A67        2.23632   0.00018  -0.00001   0.00148   0.00029   2.23660
   A68        2.12894  -0.00048   0.00001  -0.00173  -0.00034   2.12861
   A69        1.90584   0.00014  -0.00001   0.00048   0.00009   1.90593
   A70        2.18990  -0.00001   0.00001   0.00056   0.00012   2.19001
   A71        2.18744  -0.00013   0.00000  -0.00104  -0.00021   2.18723
   A72        1.91057  -0.00009   0.00000  -0.00094  -0.00019   1.91039
   A73        2.17545  -0.00010   0.00001  -0.00043  -0.00008   2.17537
   A74        2.19709   0.00019   0.00000   0.00135   0.00027   2.19735
   A75        1.86458  -0.00007   0.00001   0.00068   0.00014   1.86472
   A76        2.08251   0.00006   0.00003   0.00142   0.00033   2.08284
   A77        2.30591   0.00000  -0.00001  -0.00074  -0.00018   2.30574
   A78        1.69814  -0.00052  -0.00034  -0.02217  -0.00476   1.69338
   A79        2.09123  -0.00026  -0.00007  -0.01583  -0.00323   2.08800
   A80        2.00313  -0.00087   0.00027  -0.00023   0.00017   2.00330
   A81        2.28094   0.00025   0.00011   0.00691   0.00150   2.28244
   A82        2.65535   0.00103   0.00023   0.02378   0.00496   2.66031
   A83        1.89806  -0.00062   0.00001  -0.00145  -0.00029   1.89778
   A84        1.87455  -0.00004   0.00002   0.00075   0.00018   1.87473
   A85        1.94409   0.00120  -0.00003   0.00607   0.00118   1.94527
   A86        1.87228   0.00023  -0.00003  -0.00089  -0.00020   1.87208
   A87        1.93285   0.00053  -0.00003   0.00300   0.00056   1.93341
   A88        1.93941  -0.00135   0.00006  -0.00772  -0.00148   1.93793
   A89        1.92405  -0.00196   0.00000  -0.00637  -0.00127   1.92278
   A90        1.92227  -0.00185  -0.00001  -0.00206  -0.00043   1.92184
   A91        1.95571   0.00639  -0.00009   0.01524   0.00297   1.95868
   A92        1.86646   0.00112   0.00010   0.00271   0.00065   1.86711
   A93        1.88048  -0.00262  -0.00004  -0.01323  -0.00269   1.87779
   A94        1.91230  -0.00133   0.00004   0.00296   0.00063   1.91293
   A95        1.88304   0.00169  -0.00017   0.01251   0.00233   1.88537
   A96        1.92951  -0.00158   0.00008  -0.01215  -0.00235   1.92716
   A97        1.96916   0.00047   0.00017   0.00406   0.00097   1.97014
   A98        1.88450  -0.00027   0.00001  -0.00211  -0.00041   1.88409
   A99        1.91271  -0.00032  -0.00006   0.00515   0.00096   1.91367
   A100       1.88330  -0.00003  -0.00003  -0.00762  -0.00155   1.88175
   A101       2.14331  -0.00195   0.00002  -0.00683  -0.00140   2.14191
   A102       2.06072   0.00213  -0.00003   0.00688   0.00128   2.06201
   A103       2.07829  -0.00012   0.00000   0.00401   0.00074   2.07903
   A104       2.70234   0.00606   0.00042   0.03755   0.00792   2.71026
   A105       2.09101  -0.00106   0.00004  -0.00127  -0.00024   2.09077
   A106       2.12904  -0.00039   0.00002   0.00131   0.00025   2.12929
   A107       2.05583   0.00153  -0.00008   0.00795   0.00148   2.05731
   A108       1.77058  -0.00037  -0.00008  -0.00615  -0.00132   1.76927
   A109       1.87790   0.00046   0.00019   0.01227   0.00265   1.88055
   A110       2.07174  -0.00073   0.00001  -0.01036  -0.00207   2.06967
   A111       2.19723  -0.00012  -0.00008  -0.00201  -0.00048   2.19675
   A112       1.81093   0.00024   0.00005   0.00073   0.00022   1.81115
   A113       1.75920   0.00037  -0.00009   0.00322   0.00054   1.75974
    D1       -0.07496   0.00032  -0.00020  -0.03215  -0.00663  -0.08159
    D2        2.04595   0.00027  -0.00021  -0.03325  -0.00686   2.03909
    D3       -2.17828   0.00014  -0.00009  -0.03352  -0.00679  -2.18507
    D4       -2.15584  -0.00006  -0.00019  -0.03586  -0.00737  -2.16320
    D5       -0.03493  -0.00011  -0.00020  -0.03696  -0.00759  -0.04253
    D6        2.02402  -0.00023  -0.00008  -0.03723  -0.00753   2.01650
    D7        2.02975  -0.00022  -0.00016  -0.03468  -0.00710   2.02266
    D8       -2.13252  -0.00027  -0.00017  -0.03578  -0.00733  -2.13985
    D9       -0.07357  -0.00040  -0.00005  -0.03605  -0.00726  -0.08083
   D10       -1.14313   0.00006  -0.00012  -0.00573  -0.00126  -1.14439
   D11        0.97756   0.00028  -0.00028  -0.00275  -0.00083   0.97673
   D12        3.04701  -0.00014  -0.00015  -0.00569  -0.00129   3.04572
   D13        3.00584   0.00009  -0.00013  -0.00403  -0.00093   3.00491
   D14       -1.15666   0.00032  -0.00029  -0.00105  -0.00050  -1.15716
   D15        0.91279  -0.00010  -0.00016  -0.00400  -0.00096   0.91184
   D16        0.97618   0.00050  -0.00024  -0.00132  -0.00050   0.97568
   D17        3.09687   0.00072  -0.00040   0.00165  -0.00007   3.09680
   D18       -1.11686   0.00030  -0.00027  -0.00129  -0.00053  -1.11739
   D19       -0.53536  -0.00054  -0.00022  -0.04639  -0.00951  -0.54486
   D20        2.61610  -0.00092  -0.00026  -0.05178  -0.01062   2.60548
   D21       -2.69373  -0.00041  -0.00009  -0.04683  -0.00946  -2.70319
   D22        0.45773  -0.00079  -0.00013  -0.05223  -0.01058   0.44715
   D23        1.58357   0.00019  -0.00022  -0.04400  -0.00902   1.57456
   D24       -1.54815  -0.00018  -0.00025  -0.04939  -0.01013  -1.55829
   D25       -3.09222  -0.00078   0.00016  -0.00630  -0.00112  -3.09334
   D26        0.03929  -0.00040   0.00019  -0.00079   0.00002   0.03931
   D27        3.11998   0.00071  -0.00012   0.00027  -0.00006   3.11992
   D28       -0.01129   0.00033  -0.00016  -0.00534  -0.00122  -0.01251
   D29       -0.53776   0.00063  -0.00062   0.00587   0.00056  -0.53720
   D30        0.26160  -0.00046   0.00026   0.00782   0.00183   0.26343
   D31       -0.05647  -0.00030  -0.00014  -0.03795  -0.00773  -0.06420
   D32        2.04956   0.00001  -0.00017  -0.03598  -0.00737   2.04220
   D33       -2.19545  -0.00046  -0.00006  -0.03696  -0.00745  -2.20290
   D34       -2.14013  -0.00028  -0.00015  -0.03785  -0.00772  -2.14784
   D35       -0.03409   0.00003  -0.00017  -0.03589  -0.00735  -0.04144
   D36        2.00409  -0.00043  -0.00007  -0.03687  -0.00744   1.99664
   D37        2.05576  -0.00013  -0.00015  -0.03592  -0.00733   2.04843
   D38       -2.12139   0.00018  -0.00018  -0.03396  -0.00697  -2.12836
   D39       -0.08321  -0.00028  -0.00007  -0.03494  -0.00706  -0.09027
   D40        2.20878  -0.00008  -0.00036  -0.03635  -0.00763   2.20115
   D41       -0.92312  -0.00002  -0.00016  -0.01851  -0.00386  -0.92698
   D42        0.07600  -0.00031  -0.00033  -0.03648  -0.00763   0.06837
   D43       -3.05590  -0.00025  -0.00014  -0.01864  -0.00387  -3.05976
   D44       -1.93138   0.00003  -0.00045  -0.03921  -0.00830  -1.93968
   D45        1.21991   0.00009  -0.00026  -0.02137  -0.00454   1.21537
   D46       -3.11567  -0.00039   0.00020   0.00990   0.00218  -3.11348
   D47        0.07594   0.00004   0.00005   0.00700   0.00145   0.07739
   D48        0.01745  -0.00044   0.00003  -0.00573  -0.00112   0.01633
   D49       -3.07413  -0.00002  -0.00012  -0.00864  -0.00185  -3.07598
   D50        3.12492   0.00021  -0.00018  -0.00991  -0.00216   3.12276
   D51       -0.01768  -0.00004  -0.00011  -0.01191  -0.00249  -0.02017
   D52       -0.00925   0.00025  -0.00003   0.00372   0.00071  -0.00854
   D53        3.13134   0.00000   0.00003   0.00172   0.00038   3.13171
   D54       -0.01952   0.00048  -0.00002   0.00571   0.00112  -0.01840
   D55        3.13323   0.00046  -0.00009  -0.00580  -0.00125   3.13199
   D56        3.07722   0.00007   0.00012   0.00825   0.00177   3.07898
   D57       -0.05321   0.00006   0.00005  -0.00326  -0.00060  -0.05381
   D58       -0.00275   0.00003   0.00002  -0.00026  -0.00004  -0.00279
   D59        3.13415  -0.00040   0.00005  -0.00520  -0.00099   3.13316
   D60        3.13985   0.00029  -0.00005   0.00175   0.00030   3.14015
   D61       -0.00643  -0.00014  -0.00001  -0.00319  -0.00065  -0.00708
   D62        0.01350  -0.00031   0.00000  -0.00329  -0.00065   0.01284
   D63       -3.13957  -0.00032   0.00007   0.00843   0.00176  -3.13781
   D64       -3.12329   0.00013  -0.00003   0.00178   0.00032  -3.12297
   D65        0.00683   0.00013   0.00003   0.01350   0.00274   0.00957
   D66        2.84753   0.00004  -0.00016   0.00496   0.00083   2.84836
   D67        0.51284   0.00015  -0.00012   0.00410   0.00069   0.51354
   D68       -1.46691  -0.00024  -0.00015  -0.00299  -0.00073  -1.46764
   D69       -0.28060   0.00004  -0.00024  -0.00887  -0.00202  -0.28261
   D70       -2.61528   0.00015  -0.00020  -0.00972  -0.00215  -2.61743
   D71        1.68815  -0.00024  -0.00023  -0.01681  -0.00357   1.68457
   D72       -0.02431  -0.00006  -0.00006  -0.01599  -0.00325  -0.02756
   D73       -2.14799  -0.00034  -0.00001  -0.01788  -0.00358  -2.15157
   D74        2.10337   0.00008  -0.00010  -0.01524  -0.00314   2.10023
   D75        2.07809   0.00002  -0.00005  -0.01467  -0.00299   2.07510
   D76       -0.04559  -0.00025  -0.00001  -0.01656  -0.00332  -0.04891
   D77       -2.07742   0.00016  -0.00009  -0.01392  -0.00288  -2.08030
   D78       -2.11810  -0.00007  -0.00005  -0.01602  -0.00326  -2.12135
   D79        2.04141  -0.00035   0.00000  -0.01792  -0.00359   2.03782
   D80        0.00958   0.00006  -0.00009  -0.01528  -0.00315   0.00643
   D81       -0.52587  -0.00002   0.00003   0.00278   0.00059  -0.52528
   D82        2.59018  -0.00005   0.00002   0.00078   0.00017   2.59035
   D83        1.60118   0.00020  -0.00001   0.00364   0.00072   1.60190
   D84       -1.56596   0.00017  -0.00003   0.00164   0.00030  -1.56566
   D85       -2.66030  -0.00021   0.00008   0.00260   0.00060  -2.65970
   D86        0.45575  -0.00024   0.00006   0.00061   0.00018   0.45593
   D87        3.10186  -0.00013  -0.00003  -0.00054  -0.00014   3.10173
   D88       -0.07126   0.00003  -0.00004  -0.00057  -0.00016  -0.07141
   D89       -0.01798  -0.00011  -0.00001   0.00115   0.00022  -0.01776
   D90        3.09209   0.00005  -0.00003   0.00113   0.00020   3.09229
   D91       -3.10907   0.00013   0.00002   0.00078   0.00018  -3.10889
   D92        0.02833   0.00001   0.00001  -0.00014  -0.00001   0.02831
   D93        0.01255   0.00011   0.00000  -0.00077  -0.00015   0.01240
   D94       -3.13324  -0.00001   0.00000  -0.00169  -0.00034  -3.13358
   D95        0.01704   0.00007   0.00001  -0.00112  -0.00021   0.01683
   D96       -2.89399   0.00010  -0.00007  -0.00606  -0.00128  -2.89527
   D97       -3.09532  -0.00009   0.00003  -0.00116  -0.00020  -3.09552
   D98        0.27683  -0.00006  -0.00005  -0.00611  -0.00127   0.27556
   D99       -0.00242  -0.00007   0.00001   0.00010   0.00002  -0.00239
   D100       3.12685  -0.00012  -0.00001  -0.00149  -0.00031   3.12653
   D101      -3.13982   0.00005   0.00001   0.00102   0.00021  -3.13960
   D102      -0.01055   0.00000  -0.00001  -0.00057  -0.00012  -0.01068
   D103      -0.00875   0.00000  -0.00001   0.00061   0.00011  -0.00864
   D104       2.86089  -0.00001   0.00010   0.00690   0.00148   2.86237
   D105      -3.13782   0.00005   0.00001   0.00224   0.00046  -3.13736
   D106      -0.26819   0.00003   0.00012   0.00853   0.00182  -0.26636
   D107       1.00264  -0.00022   0.00009   0.00727   0.00154   1.00418
   D108       3.12881  -0.00002   0.00022   0.01720   0.00366   3.13247
   D109      -1.15539   0.00065   0.00009   0.02108   0.00430  -1.15109
   D110      -1.83962  -0.00018  -0.00002   0.00049   0.00007  -1.83955
   D111       0.28655   0.00002   0.00011   0.01043   0.00219   0.28874
   D112       2.28554   0.00068  -0.00002   0.01430   0.00283   2.28837
   D113      -0.41241   0.00094  -0.00022   0.00860   0.00151  -0.41090
   D114       1.75308  -0.00072  -0.00018  -0.01754  -0.00369   1.74939
   D115       0.71148  -0.00071   0.00061  -0.00863  -0.00111   0.71038
   D116      -1.51689   0.00042   0.00077   0.02587   0.00596  -1.51093
   D117      -2.27721   0.00031   0.00010   0.01349   0.00279  -2.27442
   D118       1.92709   0.00048   0.00008   0.01164   0.00242   1.92951
   D119      -0.09580  -0.00012   0.00015   0.00890   0.00191  -0.09388
   D120      -0.26669  -0.00136  -0.00019  -0.02989  -0.00618  -0.27286
   D121      -2.34557  -0.00119  -0.00020  -0.03175  -0.00655  -2.35212
   D122       1.91473  -0.00179  -0.00014  -0.03449  -0.00705   1.90767
   D123       3.05338  -0.00047  -0.00006  -0.02097  -0.00425   3.04913
   D124       0.99784   0.00048  -0.00018  -0.01916  -0.00401   0.99383
   D125      -1.13561  -0.00090  -0.00017  -0.03198  -0.00656  -1.14217
   D126      -1.11508  -0.00008  -0.00009  -0.01663  -0.00342  -1.11850
   D127       3.11257   0.00087  -0.00022  -0.01482  -0.00318   3.10938
   D128       0.97912  -0.00052  -0.00021  -0.02764  -0.00574   0.97339
   D129       0.96401  -0.00031  -0.00011  -0.02078  -0.00427   0.95974
   D130      -1.09153   0.00064  -0.00023  -0.01897  -0.00403  -1.09556
   D131       3.05821  -0.00075  -0.00022  -0.03180  -0.00658   3.05163
   D132      -0.93232  -0.00003  -0.00063  -0.02652  -0.00594  -0.93826
   D133      -2.98939   0.00018  -0.00059  -0.02457  -0.00550  -2.99489
   D134       1.18312   0.00102  -0.00072  -0.00889  -0.00250   1.18063
   D135       1.18713  -0.00026  -0.00071  -0.03383  -0.00748   1.17965
   D136      -0.86994  -0.00005  -0.00067  -0.03188  -0.00705  -0.87698
   D137      -2.98061   0.00080  -0.00080  -0.01620  -0.00404  -2.98466
   D138      -3.07144  -0.00108  -0.00059  -0.03635  -0.00786  -3.07930
   D139       1.15468  -0.00087  -0.00055  -0.03440  -0.00743   1.14725
   D140      -0.95599  -0.00002  -0.00068  -0.01872  -0.00443  -0.96042
   D141       1.43008  -0.00072  -0.00017   0.04088   0.00799   1.43807
   D142      -1.66629  -0.00214  -0.00010  -0.06522  -0.01314  -1.67943
   D143      -2.75460   0.00151  -0.00033   0.06299   0.01226  -2.74234
   D144       0.43221   0.00009  -0.00026  -0.04311  -0.00887   0.42334
   D145      -0.70672   0.00099  -0.00036   0.05896   0.01142  -0.69530
   D146       2.48010  -0.00042  -0.00029  -0.04714  -0.00971   2.47038
   D147      -0.40386  -0.00232  -0.00033  -0.08590  -0.01748  -0.42134
   D148       2.69207  -0.00084  -0.00040   0.02129   0.00387   2.69594
   D149       3.02685   0.00091  -0.00009   0.07080   0.01408   3.04093
   D150       0.01775   0.00003   0.00018  -0.00192  -0.00020   0.01755
   D151      -0.07124  -0.00039  -0.00003  -0.03094  -0.00622  -0.07746
   D152      -3.08035  -0.00128   0.00025  -0.10367  -0.02049  -3.10085
   D153       0.08112   0.00005   0.00013   0.04768   0.00968   0.09080
   D154       2.02771  -0.00059   0.00008   0.03561   0.00721   2.03493
   D155      -1.96234  -0.00043  -0.00004   0.03526   0.00704  -1.95530
         Item               Value     Threshold  Converged?
 Maximum Force            0.006397     0.000450     NO 
 RMS     Force            0.000895     0.000300     NO 
 Maximum Displacement     0.053588     0.001800     NO 
 RMS     Displacement     0.013662     0.001200     NO 
 Predicted change in Energy=-4.092121D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.453217    0.808167    0.563335
      2          6           0       -5.109241    0.545544   -0.822178
      3          6           0       -4.828596   -0.870416   -1.360776
      4          6           0       -3.359439   -1.117328   -1.676743
      5          8           0       -2.634611   -0.083903   -2.080352
      6          8           0       -2.862952   -2.298657   -1.558353
      7          6           0       -1.621838    5.095495    1.319435
      8          6           0       -1.618480    4.399453   -0.081168
      9          6           0       -0.668355    3.239318   -0.167388
     10          6           0       -0.839817    1.915719   -0.542490
     11          7           0        0.688355    3.351312    0.177043
     12          6           0        1.291260    2.135151    0.021208
     13          7           0        0.386074    1.235025   -0.406264
     14          6           0        5.678533    1.223088    1.646120
     15          6           0        6.043643    0.212801    0.513545
     16          6           0        4.839397   -0.263420   -0.253073
     17          6           0        3.523923   -0.432741    0.142215
     18          7           0        4.849374   -0.615938   -1.610929
     19          6           0        3.579211   -0.962821   -1.996407
     20          7           0        2.748729   -0.853508   -0.948635
     21          1           0       -3.972387   -0.096074    0.950170
     22          1           0       -5.197030    1.119144    1.306845
     23          1           0       -3.693021    1.596635    0.512383
     24          1           0       -6.194180    0.685742   -0.755109
     25          1           0       -4.729152    1.267103   -1.552836
     26          1           0       -5.147548   -1.639904   -0.648606
     27          1           0       -5.393407   -1.035529   -2.290476
     28          1           0       -0.971734    4.579773    2.037224
     29          1           0       -2.628919    5.102095    1.748455
     30          1           0       -1.288360    6.137076    1.252241
     31          1           0       -2.618783    4.026132   -0.321580
     32          1           0       -1.367799    5.133565   -0.859254
     33          1           0       -1.716863    1.414158   -0.931517
     34          1           0        1.143478    4.200104    0.489362
     35          1           0        2.334413    1.947730    0.211370
     36          1           0        4.605150    1.437531    1.674537
     37          1           0        5.965365    0.836426    2.629291
     38          1           0        6.199204    2.175231    1.501663
     39          1           0        6.559370   -0.654023    0.948734
     40          1           0        6.753375    0.676698   -0.183783
     41          1           0        3.103174   -0.306987    1.126190
     42          1           0        5.663997   -0.611560   -2.213798
     43          1           0        3.301988   -1.263020   -2.994344
     44          8           0       -0.543124   -1.290034   -2.195724
     45          1           0       -1.105680   -2.110375   -2.076089
     46          1           0       -1.365178   -0.586764   -2.359280
     47          6           0       -2.874547   -1.551045    3.096937
     48          1           0       -3.033367   -2.229850    2.250586
     49          1           0       -2.825538   -2.143619    4.019846
     50          1           0       -3.756168   -0.907870    3.170614
     51          6           0       -1.589320   -0.711973    2.915249
     52          1           0       -1.500454    0.025110    3.725295
     53          1           0       -1.635588   -0.150692    1.975739
     54          6           0       -0.301113   -1.593170    2.935916
     55          1           0       -0.313218   -2.190129    3.855300
     56          1           0        0.592863   -0.962145    2.955234
     57          6           0       -0.195124   -2.512183    1.731920
     58          8           0        0.257588   -2.120846    0.600568
     59          7           0       -0.623472   -3.783495    1.862802
     60          1           0       -0.646338   -4.393619    1.052610
     61          1           0       -1.021378   -4.128944    2.726505
     62         30           0        0.694661   -0.776441   -0.816490
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1784868      0.1048273      0.0896727
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2951.3493208988 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19695 LenP2D=   73779.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.70D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001663    0.000007    0.000036 Ang=  -0.19 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.44490325     A.U. after   10 cycles
            NFock= 10  Conv=0.30D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19695 LenP2D=   73779.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.001283418    0.000506436    0.000315824
      3        6          -0.000191796    0.000508405   -0.000019135
      4        6           0.001208848   -0.002540011    0.000006239
      5        8          -0.000278069    0.002380561   -0.002415276
      6        8          -0.001652920   -0.000677515    0.000419016
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000369928   -0.000479794    0.000494011
      9        6          -0.000068684   -0.000607420   -0.001120097
     10        6           0.000414641    0.000279855    0.001230191
     11        7           0.000248436    0.000087155    0.000310331
     12        6          -0.001480959    0.000016244    0.000712881
     13        7           0.002318281   -0.000303760    0.000074701
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000489799   -0.000063921   -0.000082622
     16        6          -0.000410481    0.000034621    0.000110869
     17        6           0.000813157   -0.000532467   -0.000048930
     18        7           0.000070169   -0.000191757   -0.000028811
     19        6          -0.000320103    0.000244056    0.000121327
     20        7          -0.000558383   -0.000043438    0.000168501
     21        1           0.000745400   -0.000889907   -0.000231333
     22        1          -0.000508186    0.000642064    0.000423547
     23        1           0.000672304   -0.000091624   -0.000019441
     24        1          -0.001016483    0.000203774    0.000014504
     25        1          -0.001074098    0.000396754   -0.000625000
     26        1          -0.001118875   -0.000497054   -0.000528775
     27        1           0.000181709   -0.000351669    0.000039244
     28        1          -0.000420901   -0.000230770    0.000022271
     29        1          -0.000141258    0.000338576   -0.000134014
     30        1           0.000129684    0.000106761   -0.000071911
     31        1           0.000289089    0.000417540   -0.000426437
     32        1          -0.000859790    0.000097454   -0.000247692
     33        1          -0.000740341    0.000049687   -0.000199993
     34        1           0.000005887    0.000106620   -0.000103316
     35        1           0.000198352    0.000124746   -0.000402465
     36        1           0.000164731    0.000149092   -0.000025126
     37        1          -0.000054875    0.000094093    0.000176249
     38        1           0.000225715    0.000082833    0.000189302
     39        1           0.000676270    0.000360705   -0.000350130
     40        1           0.000281340   -0.000458942    0.000076376
     41        1          -0.000261441    0.000064575   -0.000168678
     42        1          -0.000108695    0.000019691    0.000020740
     43        1           0.000088240    0.000086719   -0.000122497
     44        8           0.002927288   -0.001634194   -0.006912637
     45        1           0.000957411   -0.000616094    0.001254993
     46        1          -0.002508624    0.001181871    0.003918271
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000657894   -0.000274268    0.000006758
     49        1          -0.000215782   -0.000779472    0.000553666
     50        1          -0.000196207    0.000970604    0.000053592
     51        6          -0.000655880   -0.002854479   -0.000926420
     52        1          -0.000038645   -0.001227258   -0.000205783
     53        1          -0.000119183    0.001161525   -0.000886681
     54        6          -0.000418891   -0.000598559    0.001398168
     55        1           0.001669610   -0.000401525    0.000746593
     56        1           0.000556198    0.001331990   -0.000387021
     57        6          -0.001846833    0.000361319   -0.003016074
     58        8           0.001374681    0.002474608    0.007319127
     59        7          -0.001792390   -0.003194014    0.000452158
     60        1           0.000700039    0.000200793   -0.001528741
     61        1           0.000468550    0.000642047    0.000744367
     62       30           0.000535139    0.000654604   -0.001820374
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007319127 RMS     0.001171743

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005582153 RMS     0.000782648
 Search for a local minimum.
 Step number  11 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11
 DE= -3.95D-04 DEPred=-4.09D-04 R= 9.65D-01
 TightC=F SS=  1.41D+00  RLast= 7.15D-02 DXNew= 4.7504D+00 2.1462D-01
 Trust test= 9.65D-01 RLast= 7.15D-02 DXMaxT set to 2.82D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00226   0.00239   0.00286   0.00319   0.00331
     Eigenvalues ---    0.00345   0.00446   0.00517   0.00741   0.00769
     Eigenvalues ---    0.00812   0.00871   0.00940   0.01024   0.01188
     Eigenvalues ---    0.01293   0.01642   0.01661   0.01726   0.01967
     Eigenvalues ---    0.02306   0.02313   0.02347   0.02356   0.02457
     Eigenvalues ---    0.02502   0.02512   0.02553   0.02613   0.02719
     Eigenvalues ---    0.02730   0.03096   0.03211   0.03410   0.03606
     Eigenvalues ---    0.03767   0.03878   0.03893   0.04064   0.04211
     Eigenvalues ---    0.04650   0.04698   0.04929   0.05142   0.05237
     Eigenvalues ---    0.05325   0.05332   0.05374   0.05395   0.05402
     Eigenvalues ---    0.05449   0.05478   0.05482   0.05496   0.05547
     Eigenvalues ---    0.05841   0.06632   0.07358   0.07732   0.07855
     Eigenvalues ---    0.08216   0.08323   0.09013   0.09274   0.09470
     Eigenvalues ---    0.09519   0.09622   0.11475   0.11749   0.12201
     Eigenvalues ---    0.12291   0.12745   0.12870   0.12927   0.12969
     Eigenvalues ---    0.13655   0.14931   0.15508   0.15692   0.15963
     Eigenvalues ---    0.15986   0.15991   0.15997   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16005   0.16013
     Eigenvalues ---    0.16046   0.16231   0.16429   0.18662   0.19241
     Eigenvalues ---    0.20119   0.21164   0.21466   0.21572   0.22193
     Eigenvalues ---    0.22290   0.22705   0.22756   0.22892   0.23442
     Eigenvalues ---    0.23554   0.24185   0.24453   0.24670   0.24934
     Eigenvalues ---    0.25206   0.27869   0.28298   0.28359   0.28577
     Eigenvalues ---    0.28896   0.29111   0.29520   0.29943   0.32322
     Eigenvalues ---    0.32703   0.33713   0.35719   0.36689   0.37078
     Eigenvalues ---    0.37213   0.37216   0.37226   0.37228   0.37229
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37237   0.37257   0.37312   0.38461
     Eigenvalues ---    0.42996   0.43520   0.44547   0.46990   0.47245
     Eigenvalues ---    0.47672   0.47687   0.47714   0.48030   0.50553
     Eigenvalues ---    0.50959   0.51844   0.58366   0.59619   0.59855
     Eigenvalues ---    0.61676   0.74091   0.76119   0.795731000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10
 RFO step:  Lambda=-5.98048028D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    4.23083   -3.23083
 Iteration  1 RMS(Cart)=  0.10046169 RMS(Int)=  0.00492747
 Iteration  2 RMS(Cart)=  0.00839356 RMS(Int)=  0.00033874
 Iteration  3 RMS(Cart)=  0.00004543 RMS(Int)=  0.00033795
 New curvilinear step failed, DQL= 1.17D-04 SP=-2.29D-04.
 ITry= 1 IFail=1 DXMaxC= 4.81D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09442024 RMS(Int)=  0.00427021
 Iteration  2 RMS(Cart)=  0.00730870 RMS(Int)=  0.00029888
 Iteration  3 RMS(Cart)=  0.00003125 RMS(Int)=  0.00029846
 New curvilinear step failed, DQL= 1.11D-04 SP=-1.36D-04.
 ITry= 2 IFail=1 DXMaxC= 4.51D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08840065 RMS(Int)=  0.00366121
 Iteration  2 RMS(Cart)=  0.00630318 RMS(Int)=  0.00026234
 Iteration  3 RMS(Cart)=  0.00002026 RMS(Int)=  0.00026213
 New curvilinear step failed, DQL= 1.04D-04 SP=-9.64D-05.
 ITry= 3 IFail=1 DXMaxC= 4.20D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08241723 RMS(Int)=  0.00310078
 Iteration  2 RMS(Cart)=  0.00537602 RMS(Int)=  0.00022916
 Iteration  3 RMS(Cart)=  0.00001196 RMS(Int)=  0.00022908
 New curvilinear step failed, DQL= 9.79D-05 SP=-5.51D-05.
 ITry= 4 IFail=1 DXMaxC= 3.90D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07648646 RMS(Int)=  0.00258912
 Iteration  2 RMS(Cart)=  0.00452746 RMS(Int)=  0.00019945
 Iteration  3 RMS(Cart)=  0.00000615 RMS(Int)=  0.00019943
 New curvilinear step failed, DQL= 9.02D-05 SP=-3.05D-05.
 ITry= 5 IFail=1 DXMaxC= 3.59D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07062927 RMS(Int)=  0.00212649
 Iteration  2 RMS(Cart)=  0.00375767 RMS(Int)=  0.00017338
 Iteration  3 RMS(Cart)=  0.00000228 RMS(Int)=  0.00017337
 Iteration  4 RMS(Cart)=  0.00000780 RMS(Int)=  0.00017343
 New curvilinear step failed, DQL= 1.02D-08 SP=-3.34D-01.
 ITry= 6 IFail=1 DXMaxC= 3.28D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06487570 RMS(Int)=  0.00171326
 Iteration  2 RMS(Cart)=  0.00306561 RMS(Int)=  0.00015117
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00015117
 ITry= 7 IFail=0 DXMaxC= 2.97D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41445   0.00053   0.00000   0.00000   0.00000  -8.41445
    Y1        1.14108  -0.00062   0.00000   0.00000   0.00000   1.14108
    Z1        1.49737  -0.00140   0.00000   0.00000   0.00000   1.49737
    X7       -2.79382  -0.00050   0.00000   0.00000   0.00000  -2.79382
    Y7        8.99110   0.00008   0.00000   0.00000   0.00000   8.99110
    Z7        3.25689  -0.00039   0.00000   0.00000   0.00000   3.25689
   X14       10.67113   0.00042   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936  -0.00014   0.00000   0.00000   0.00000   1.10936
   Z14        4.16563  -0.00025   0.00000   0.00000   0.00000   4.16563
   X47       -5.76900  -0.00108   0.00000   0.00000   0.00000  -5.76900
   Y47       -3.52320  -0.00248   0.00000   0.00000   0.00000  -3.52320
   Z47        6.28748   0.00035   0.00000   0.00000   0.00000   6.28748
    R1        2.93911   0.00161   0.00302   0.00367   0.00472   2.94382
    R2        2.06879   0.00097   0.00208   0.00287   0.00310   2.07189
    R3        2.07248   0.00082   0.00183   0.00166   0.00251   2.07499
    R4        2.07197   0.00042   0.00063   0.00160   0.00128   2.07325
    R5        2.91152   0.00181   0.00480   0.00751   0.00776   2.91928
    R6        2.07117   0.00104   0.00114   0.00217   0.00201   2.07317
    R7        2.06921   0.00024   0.00009   0.00068   0.00036   2.06957
    R8        2.87786   0.00185   0.00230   0.00474   0.00413   2.88199
    R9        2.07098   0.00040   0.00034   0.00054   0.00056   2.07154
   R10        2.07923  -0.00008  -0.00064  -0.00040  -0.00080   2.07843
   R11        2.50433   0.00208   0.00438   0.00711   0.00725   2.51158
   R12        2.43185   0.00062   0.00059  -0.00175  -0.00026   2.43159
   R13        2.63353   0.00040   0.01309  -0.09827  -0.02615   2.60738
   R14        3.48013   0.00167   0.04808   0.03342   0.06135   3.54147
   R15        2.95558   0.00024   0.00162  -0.00037   0.00143   2.95701
   R16        2.07339  -0.00010  -0.00025  -0.00085  -0.00064   2.07275
   R17        2.06864   0.00010   0.00007   0.00019   0.00021   2.06884
   R18        2.07062   0.00015   0.00019   0.00033   0.00041   2.07103
   R19        2.83842   0.00021   0.00062  -0.00205  -0.00029   2.83812
   R20        2.06817  -0.00028  -0.00098  -0.00089  -0.00134   2.06683
   R21        2.07628   0.00000  -0.00051  -0.00015  -0.00056   2.07571
   R22        2.61986  -0.00056  -0.00056  -0.00307  -0.00182   2.61804
   R23        2.65359  -0.00002  -0.00036   0.00014  -0.00032   2.65327
   R24        2.66224   0.00053   0.00083   0.00008   0.00082   2.66306
   R25        2.04590   0.00066   0.00104   0.00047   0.00123   2.04713
   R26        2.58197  -0.00012  -0.00077  -0.00121  -0.00130   2.58067
   R27        1.91332   0.00005   0.00002  -0.00014  -0.00004   1.91329
   R28        2.54400  -0.00044  -0.00129  -0.00233  -0.00224   2.54176
   R29        2.03482   0.00008   0.00006   0.00018   0.00013   2.03495
   R30        3.92295  -0.00006  -0.00136  -0.00684  -0.00419   3.91876
   R31        2.94986   0.00075   0.00140   0.00229   0.00233   2.95219
   R32        2.06918  -0.00013  -0.00034  -0.00052  -0.00047   2.06871
   R33        2.06871   0.00011   0.00021   0.00027   0.00036   2.06908
   R34        2.06883   0.00017   0.00026   0.00030   0.00026   2.06909
   R35        2.84383   0.00052   0.00139   0.00192   0.00225   2.84608
   R36        2.07590  -0.00015  -0.00068  -0.00048  -0.00087   2.07503
   R37        2.07456  -0.00004  -0.00054  -0.00021  -0.00063   2.07393
   R38        2.61534  -0.00020  -0.00079  -0.00097  -0.00101   2.61433
   R39        2.65110   0.00014  -0.00013   0.00033  -0.00004   2.65107
   R40        2.65096   0.00015  -0.00074  -0.00005  -0.00063   2.65033
   R41        2.03622  -0.00004  -0.00003  -0.00004  -0.00004   2.03618
   R42        2.59260   0.00012  -0.00004  -0.00008  -0.00015   2.59246
   R43        1.91514  -0.00010  -0.00023  -0.00044  -0.00040   1.91474
   R44        2.53496  -0.00019  -0.00056  -0.00097  -0.00096   2.53401
   R45        2.03779   0.00007   0.00010   0.00015   0.00016   2.03795
   R46        3.89238  -0.00031  -0.00075   0.00117  -0.00018   3.89219
   R47        1.89326   0.00113  -0.00366  -0.00478  -0.00554   1.88772
   R48        2.06760   0.00275   0.01792   0.03388   0.03149   2.09909
   R49        3.63406   0.00296  -0.00753   0.00320  -0.00635   3.62772
   R50        2.07208   0.00025   0.00082   0.00040   0.00094   2.07302
   R51        2.07466   0.00089   0.00206   0.00232   0.00313   2.07779
   R52        2.06695   0.00076   0.00092   0.00210   0.00158   2.06852
   R53        2.92075  -0.00121  -0.00017  -0.00660  -0.00254   2.91821
   R54        2.07643  -0.00096  -0.00072  -0.00304  -0.00193   2.07451
   R55        2.06997   0.00137   0.00240   0.00426   0.00412   2.07408
   R56        2.94967   0.00038  -0.00027  -0.00255  -0.00105   2.94862
   R57        2.07162   0.00074   0.00202   0.00150   0.00263   2.07425
   R58        2.06816   0.00117   0.00180   0.00318   0.00308   2.07124
   R59        2.86929  -0.00018   0.00056  -0.00088   0.00021   2.86950
   R60        2.41859  -0.00165  -0.00105  -0.00337  -0.00242   2.41617
   R61        2.54717   0.00239   0.00429   0.00584   0.00663   2.55380
   R62        3.78253   0.00255   0.01548   0.00964   0.01927   3.80179
   R63        1.91710   0.00111   0.00131   0.00120   0.00180   1.91890
   R64        1.91194   0.00020  -0.00003  -0.00046  -0.00021   1.91173
    A1        1.93967  -0.00064   0.00029  -0.00403  -0.00133   1.93834
    A2        1.94523   0.00018   0.00103   0.00234   0.00188   1.94711
    A3        1.95247   0.00011  -0.00064   0.00018  -0.00064   1.95183
    A4        1.86768   0.00050   0.00118   0.00363   0.00272   1.87040
    A5        1.88165  -0.00011  -0.00099  -0.00275  -0.00200   1.87965
    A6        1.87321  -0.00002  -0.00089   0.00080  -0.00059   1.87263
    A7        1.97117  -0.00038  -0.00102   0.00419   0.00041   1.97158
    A8        1.91923   0.00012  -0.00042  -0.00207  -0.00117   1.91806
    A9        1.91426   0.00048   0.00279   0.00577   0.00519   1.91944
   A10        1.89575   0.00009   0.00020  -0.00243  -0.00071   1.89504
   A11        1.88506   0.00008  -0.00060  -0.00001  -0.00054   1.88452
   A12        1.87565  -0.00040  -0.00099  -0.00601  -0.00343   1.87222
   A13        1.97932   0.00040   0.00090   0.00786   0.00386   1.98318
   A14        1.94454  -0.00037  -0.00134  -0.00032  -0.00153   1.94301
   A15        1.91749   0.00048   0.00148  -0.00202   0.00082   1.91831
   A16        1.87733   0.00017   0.00133   0.00334   0.00273   1.88006
   A17        1.87086  -0.00033  -0.00122  -0.00465  -0.00303   1.86782
   A18        1.86955  -0.00040  -0.00127  -0.00499  -0.00329   1.86626
   A19        2.05375  -0.00076  -0.00211  -0.00376  -0.00350   2.05025
   A20        2.09664   0.00006   0.00106   0.00638   0.00354   2.10017
   A21        2.13276   0.00070   0.00109  -0.00262  -0.00002   2.13275
   A22        1.85229  -0.00104  -0.00036   0.00742   0.00257   1.85485
   A23        1.82185   0.00011  -0.00294  -0.01383  -0.00861   1.81324
   A24        1.95562   0.00001  -0.00045  -0.00140  -0.00096   1.95465
   A25        1.93438  -0.00004  -0.00100  -0.00144  -0.00159   1.93279
   A26        1.94709  -0.00009  -0.00092  -0.00059  -0.00118   1.94591
   A27        1.86664   0.00000   0.00074   0.00137   0.00132   1.86796
   A28        1.88242   0.00017   0.00175   0.00316   0.00302   1.88544
   A29        1.87370  -0.00004   0.00004  -0.00090  -0.00040   1.87330
   A30        1.97849  -0.00013  -0.00362  -0.00746  -0.00682   1.97167
   A31        1.92470   0.00014   0.00037   0.00235   0.00137   1.92606
   A32        1.91486   0.00008  -0.00068   0.00071  -0.00030   1.91456
   A33        1.87767   0.00023   0.00264   0.00593   0.00507   1.88274
   A34        1.90826   0.00013   0.00166   0.00349   0.00311   1.91137
   A35        1.85551  -0.00045  -0.00009  -0.00479  -0.00203   1.85348
   A36        2.31136   0.00042   0.00324   0.00477   0.00510   2.31647
   A37        2.13587  -0.00043  -0.00391  -0.00576  -0.00633   2.12954
   A38        1.83589   0.00001   0.00058   0.00080   0.00090   1.83679
   A39        1.90447   0.00017  -0.00102  -0.00062  -0.00130   1.90317
   A40        2.26492  -0.00049  -0.00010   0.00049   0.00011   2.26503
   A41        2.11277   0.00031   0.00122  -0.00013   0.00119   2.11395
   A42        1.90431  -0.00013  -0.00008  -0.00064  -0.00034   1.90397
   A43        2.18563   0.00001   0.00010  -0.00011   0.00006   2.18569
   A44        2.19324   0.00012  -0.00002   0.00075   0.00028   2.19352
   A45        1.91204   0.00033   0.00006   0.00005   0.00006   1.91211
   A46        2.16792  -0.00020  -0.00044  -0.00039  -0.00061   2.16731
   A47        2.20320  -0.00013   0.00037   0.00026   0.00046   2.20366
   A48        1.86788  -0.00038   0.00053   0.00068   0.00081   1.86869
   A49        2.18758  -0.00072  -0.00473  -0.00948  -0.00853   2.17905
   A50        2.22769   0.00109   0.00428   0.00891   0.00775   2.23544
   A51        1.95505   0.00010   0.00047   0.00027   0.00053   1.95558
   A52        1.94092   0.00020   0.00032   0.00119   0.00077   1.94169
   A53        1.93468   0.00004  -0.00046  -0.00031  -0.00052   1.93416
   A54        1.87834  -0.00011   0.00023   0.00045   0.00033   1.87867
   A55        1.87477  -0.00007   0.00002  -0.00018  -0.00003   1.87475
   A56        1.87662  -0.00019  -0.00061  -0.00153  -0.00116   1.87546
   A57        1.96844   0.00009   0.00031   0.00406   0.00215   1.97059
   A58        1.91036   0.00006  -0.00030  -0.00006  -0.00033   1.91003
   A59        1.91622   0.00011  -0.00038   0.00013  -0.00047   1.91574
   A60        1.90476   0.00012   0.00085   0.00143   0.00136   1.90612
   A61        1.90443  -0.00001   0.00032   0.00010   0.00030   1.90473
   A62        1.85622  -0.00040  -0.00085  -0.00626  -0.00334   1.85289
   A63        2.28343   0.00024   0.00017   0.00125   0.00093   2.28436
   A64        2.17352   0.00001   0.00009  -0.00032  -0.00028   2.17323
   A65        1.82602  -0.00025  -0.00028  -0.00095  -0.00068   1.82534
   A66        1.91754   0.00026   0.00016   0.00036   0.00025   1.91780
   A67        2.23660   0.00016   0.00093   0.00199   0.00175   2.23835
   A68        2.12861  -0.00042  -0.00109  -0.00228  -0.00198   2.12663
   A69        1.90593   0.00013   0.00029   0.00102   0.00074   1.90667
   A70        2.19001  -0.00003   0.00038   0.00023   0.00046   2.19047
   A71        2.18723  -0.00010  -0.00068  -0.00126  -0.00120   2.18603
   A72        1.91039  -0.00003  -0.00061  -0.00106  -0.00097   1.90942
   A73        2.17537  -0.00011  -0.00026  -0.00059  -0.00053   2.17484
   A74        2.19735   0.00014   0.00086   0.00162   0.00147   2.19882
   A75        1.86472  -0.00011   0.00045   0.00063   0.00067   1.86538
   A76        2.08284   0.00012   0.00107   0.00209   0.00218   2.08501
   A77        2.30574  -0.00002  -0.00057  -0.00089  -0.00120   2.30454
   A78        1.69338  -0.00019  -0.01538  -0.01175  -0.02015   1.67323
   A79        2.08800  -0.00024  -0.01045  -0.02368  -0.02013   2.06787
   A80        2.00330  -0.00106   0.00055  -0.00240  -0.00136   2.00194
   A81        2.28244  -0.00008   0.00485  -0.00230   0.00414   2.28658
   A82        2.66031   0.00095   0.01604   0.04050   0.03194   2.69225
   A83        1.89778  -0.00059  -0.00092  -0.00373  -0.00248   1.89530
   A84        1.87473  -0.00001   0.00058   0.00171   0.00145   1.87618
   A85        1.94527   0.00104   0.00381   0.00661   0.00641   1.95168
   A86        1.87208   0.00023  -0.00064  -0.00022  -0.00068   1.87140
   A87        1.93341   0.00049   0.00181   0.00249   0.00264   1.93605
   A88        1.93793  -0.00120  -0.00479  -0.00712  -0.00758   1.93034
   A89        1.92278  -0.00176  -0.00411  -0.01093  -0.00847   1.91430
   A90        1.92184  -0.00158  -0.00139  -0.00267  -0.00279   1.91904
   A91        1.95868   0.00558   0.00959   0.02211   0.01886   1.97755
   A92        1.86711   0.00094   0.00209   0.00213   0.00299   1.87010
   A93        1.87779  -0.00217  -0.00869  -0.01382  -0.01427   1.86352
   A94        1.91293  -0.00124   0.00203   0.00204   0.00266   1.91559
   A95        1.88537   0.00153   0.00753   0.01567   0.01386   1.89923
   A96        1.92716  -0.00137  -0.00760  -0.01489  -0.01361   1.91355
   A97        1.97014   0.00031   0.00314   0.00291   0.00407   1.97420
   A98        1.88409  -0.00022  -0.00132  -0.00159  -0.00189   1.88220
   A99        1.91367  -0.00029   0.00311   0.00600   0.00537   1.91904
   A100       1.88175  -0.00001  -0.00501  -0.00828  -0.00828   1.87346
   A101       2.14191  -0.00171  -0.00453  -0.01159  -0.00981   2.13209
   A102       2.06201   0.00186   0.00415   0.00767   0.00664   2.06865
   A103       2.07903  -0.00014   0.00239   0.00314   0.00307   2.08210
   A104       2.71026   0.00558   0.02559   0.07020   0.05281   2.76308
   A105       2.09077  -0.00098  -0.00079  -0.00805  -0.00431   2.08646
   A106       2.12929  -0.00042   0.00080  -0.00298  -0.00068   2.12860
   A107       2.05731   0.00144   0.00479   0.00921   0.00818   2.06549
   A108       1.76927  -0.00031  -0.00426  -0.01107  -0.00888   1.76038
   A109       1.88055   0.00044   0.00855   0.02071   0.01703   1.89758
   A110       2.06967  -0.00077  -0.00668  -0.01184  -0.01170   2.05797
   A111       2.19675  -0.00017  -0.00156  -0.00173  -0.00220   2.19455
   A112       1.81115   0.00020   0.00070   0.00052   0.00138   1.81253
   A113       1.75974   0.00044   0.00173   0.00067   0.00168   1.76142
    D1       -0.08159   0.00027  -0.02143  -0.08593  -0.05580  -0.13739
    D2        2.03909   0.00021  -0.02217  -0.08767  -0.05727   1.98182
    D3       -2.18507   0.00008  -0.02195  -0.09276  -0.05904  -2.24411
    D4       -2.16320  -0.00005  -0.02380  -0.08938  -0.05960  -2.22280
    D5       -0.04253  -0.00011  -0.02454  -0.09111  -0.06107  -0.10360
    D6        2.01650  -0.00024  -0.02432  -0.09621  -0.06284   1.95366
    D7        2.02266  -0.00023  -0.02293  -0.09213  -0.05971   1.96295
    D8       -2.13985  -0.00029  -0.02367  -0.09387  -0.06118  -2.20103
    D9       -0.08083  -0.00042  -0.02345  -0.09896  -0.06295  -0.14377
   D10       -1.14439   0.00004  -0.00408   0.03461   0.00981  -1.13459
   D11        0.97673   0.00027  -0.00269   0.04445   0.01504   0.99177
   D12        3.04572  -0.00014  -0.00416   0.03675   0.01052   3.05625
   D13        3.00491   0.00007  -0.00301   0.03619   0.01153   3.01643
   D14       -1.15716   0.00031  -0.00162   0.04602   0.01676  -1.14040
   D15        0.91184  -0.00010  -0.00309   0.03832   0.01225   0.92408
   D16        0.97568   0.00046  -0.00163   0.04457   0.01623   0.99191
   D17        3.09680   0.00069  -0.00024   0.05440   0.02147   3.11826
   D18       -1.11739   0.00028  -0.00171   0.04670   0.01695  -1.10044
   D19       -0.54486  -0.00053  -0.03071  -0.07699  -0.06164  -0.60650
   D20        2.60548  -0.00079  -0.03431  -0.07700  -0.06534   2.54014
   D21       -2.70319  -0.00045  -0.03057  -0.08427  -0.06428  -2.76747
   D22        0.44715  -0.00071  -0.03417  -0.08428  -0.06798   0.37917
   D23        1.57456   0.00009  -0.02914  -0.07784  -0.06030   1.51425
   D24       -1.55829  -0.00017  -0.03274  -0.07785  -0.06401  -1.62230
   D25       -3.09334  -0.00059  -0.00362   0.00450  -0.00187  -3.09521
   D26        0.03931  -0.00033   0.00006   0.00455   0.00193   0.04124
   D27        3.11992   0.00050  -0.00019  -0.01743  -0.00683   3.11309
   D28       -0.01251   0.00024  -0.00394  -0.01743  -0.01070  -0.02321
   D29       -0.53720   0.00056   0.00180   0.02896   0.01344  -0.52377
   D30        0.26343  -0.00054   0.00592   0.00974   0.00951   0.27294
   D31       -0.06420  -0.00031  -0.02497  -0.11181  -0.06968  -0.13388
   D32        2.04220  -0.00001  -0.02380  -0.10760  -0.06686   1.97534
   D33       -2.20290  -0.00044  -0.02409  -0.11162  -0.06871  -2.27162
   D34       -2.14784  -0.00029  -0.02493  -0.11163  -0.06964  -2.21748
   D35       -0.04144   0.00001  -0.02375  -0.10742  -0.06682  -0.10826
   D36        1.99664  -0.00042  -0.02404  -0.11145  -0.06867   1.92797
   D37        2.04843  -0.00016  -0.02369  -0.10914  -0.06730   1.98113
   D38       -2.12836   0.00014  -0.02252  -0.10493  -0.06448  -2.19284
   D39       -0.09027  -0.00029  -0.02281  -0.10896  -0.06633  -0.15660
   D40        2.20115  -0.00003  -0.02464  -0.05239  -0.04564   2.15551
   D41       -0.92698   0.00001  -0.01249  -0.03003  -0.02452  -0.95151
   D42        0.06837  -0.00028  -0.02464  -0.05476  -0.04653   0.02184
   D43       -3.05976  -0.00024  -0.01249  -0.03239  -0.02542  -3.08518
   D44       -1.93968   0.00007  -0.02680  -0.05408  -0.04848  -1.98816
   D45        1.21537   0.00011  -0.01465  -0.03172  -0.02736   1.18801
   D46       -3.11348  -0.00034   0.00705   0.00845   0.01060  -3.10288
   D47        0.07739   0.00004   0.00469   0.01472   0.01066   0.08805
   D48        0.01633  -0.00038  -0.00360  -0.01117  -0.00801   0.00833
   D49       -3.07598   0.00000  -0.00597  -0.00490  -0.00794  -3.08392
   D50        3.12276   0.00018  -0.00696  -0.01205  -0.01176   3.11100
   D51       -0.02017  -0.00004  -0.00805  -0.01635  -0.01454  -0.03471
   D52       -0.00854   0.00020   0.00231   0.00501   0.00427  -0.00427
   D53        3.13171  -0.00002   0.00122   0.00072   0.00149   3.13320
   D54       -0.01840   0.00042   0.00362   0.01340   0.00893  -0.00947
   D55        3.13199   0.00042  -0.00403   0.00127  -0.00354   3.12845
   D56        3.07898   0.00005   0.00570   0.00780   0.00884   3.08782
   D57       -0.05381   0.00006  -0.00194  -0.00433  -0.00362  -0.05744
   D58       -0.00279   0.00005  -0.00012   0.00328   0.00122  -0.00157
   D59        3.13316  -0.00036  -0.00319  -0.01086  -0.00747   3.12570
   D60        3.14015   0.00027   0.00098   0.00760   0.00401  -3.13902
   D61       -0.00708  -0.00014  -0.00209  -0.00654  -0.00467  -0.01175
   D62        0.01284  -0.00029  -0.00212  -0.01012  -0.00615   0.00670
   D63       -3.13781  -0.00031   0.00568   0.00225   0.00674  -3.13107
   D64       -3.12297   0.00014   0.00104   0.00438   0.00277  -3.12020
   D65        0.00957   0.00012   0.00884   0.01675   0.01565   0.02522
   D66        2.84836   0.00007   0.00267   0.00949   0.00633   2.85468
   D67        0.51354   0.00022   0.00224   0.00648   0.00468   0.51822
   D68       -1.46764  -0.00023  -0.00235  -0.00263  -0.00297  -1.47061
   D69       -0.28261   0.00009  -0.00652  -0.00509  -0.00875  -0.29137
   D70       -2.61743   0.00023  -0.00695  -0.00809  -0.01039  -2.62783
   D71        1.68457  -0.00022  -0.01154  -0.01720  -0.01804   1.66653
   D72       -0.02756  -0.00007  -0.01049  -0.04935  -0.03013  -0.05769
   D73       -2.15157  -0.00033  -0.01157  -0.05387  -0.03309  -2.18467
   D74        2.10023   0.00006  -0.01015  -0.04634  -0.02861   2.07161
   D75        2.07510   0.00001  -0.00966  -0.04775  -0.02881   2.04629
   D76       -0.04891  -0.00025  -0.01074  -0.05227  -0.03177  -0.08068
   D77       -2.08030   0.00013  -0.00931  -0.04475  -0.02728  -2.10758
   D78       -2.12135  -0.00008  -0.01052  -0.04909  -0.03011  -2.15146
   D79        2.03782  -0.00034  -0.01160  -0.05361  -0.03306   2.00476
   D80        0.00643   0.00005  -0.01017  -0.04609  -0.02858  -0.02215
   D81       -0.52528  -0.00003   0.00189   0.00336   0.00313  -0.52215
   D82        2.59035  -0.00005   0.00054   0.00193   0.00119   2.59153
   D83        1.60190   0.00019   0.00232   0.00701   0.00512   1.60702
   D84       -1.56566   0.00017   0.00097   0.00558   0.00319  -1.56247
   D85       -2.65970  -0.00022   0.00194   0.00038   0.00206  -2.65764
   D86        0.45593  -0.00024   0.00059  -0.00105   0.00012   0.45605
   D87        3.10173  -0.00013  -0.00044  -0.00127  -0.00099   3.10073
   D88       -0.07141   0.00004  -0.00051   0.00123  -0.00001  -0.07143
   D89       -0.01776  -0.00012   0.00071  -0.00005   0.00066  -0.01711
   D90        3.09229   0.00005   0.00064   0.00245   0.00164   3.09392
   D91       -3.10889   0.00013   0.00057   0.00119   0.00109  -3.10780
   D92        0.02831   0.00001  -0.00005  -0.00072  -0.00033   0.02799
   D93        0.01240   0.00012  -0.00048   0.00010  -0.00041   0.01200
   D94       -3.13358   0.00000  -0.00110  -0.00181  -0.00182  -3.13540
   D95        0.01683   0.00008  -0.00068   0.00001  -0.00066   0.01617
   D96       -2.89527   0.00012  -0.00413  -0.00669  -0.00672  -2.90199
   D97       -3.09552  -0.00009  -0.00065  -0.00239  -0.00164  -3.09716
   D98        0.27556  -0.00005  -0.00411  -0.00909  -0.00770   0.26786
   D99       -0.00239  -0.00007   0.00008  -0.00011   0.00000  -0.00239
   D100       3.12653  -0.00011  -0.00101  -0.00284  -0.00216   3.12437
   D101      -3.13960   0.00005   0.00069   0.00180   0.00141  -3.13819
   D102      -0.01068   0.00001  -0.00040  -0.00094  -0.00076  -0.01144
   D103      -0.00864   0.00000   0.00036   0.00007   0.00040  -0.00824
   D104       2.86237  -0.00002   0.00478   0.00857   0.00821   2.87057
   D105      -3.13736   0.00004   0.00148   0.00286   0.00262  -3.13474
   D106      -0.26636   0.00002   0.00589   0.01137   0.01043  -0.25593
   D107       1.00418  -0.00025   0.00497   0.01115   0.00923   1.01341
   D108       3.13247  -0.00005   0.01182   0.02840   0.02309  -3.12762
   D109      -1.15109   0.00064   0.01390   0.02876   0.02533  -1.12576
   D110      -1.83955  -0.00021   0.00022   0.00204   0.00090  -1.83866
   D111       0.28874   0.00000   0.00708   0.01930   0.01476   0.30350
   D112       2.28837   0.00069   0.00915   0.01965   0.01699   2.30536
   D113      -0.41090   0.00094   0.00487   0.02421   0.01425  -0.39666
   D114       1.74939  -0.00067  -0.01191  -0.00035  -0.01226   1.73713
   D115       0.71038  -0.00065  -0.00357  -0.03517  -0.01754   0.69283
   D116      -1.51093   0.00030   0.01926   0.00266   0.02044  -1.49049
   D117      -2.27442   0.00016   0.00902   0.00432   0.01066  -2.26376
   D118       1.92951   0.00029   0.00780   0.00091   0.00812   1.93763
   D119      -0.09388  -0.00029   0.00618   0.00058   0.00599  -0.08790
   D120      -0.27286  -0.00118  -0.01995  -0.03216  -0.03289  -0.30575
   D121      -2.35212  -0.00104  -0.02117  -0.03558  -0.03543  -2.38755
   D122       1.90767  -0.00162  -0.02279  -0.03591  -0.03756   1.87011
   D123       3.04913  -0.00043  -0.01372  -0.01370  -0.01913   3.03000
   D124       0.99383   0.00045  -0.01295  -0.00805  -0.01600   0.97782
   D125      -1.14217  -0.00070  -0.02119  -0.02408  -0.03068  -1.17285
   D126      -1.11850  -0.00013  -0.01106  -0.01222  -0.01606  -1.13456
   D127       3.10938   0.00074  -0.01028  -0.00657  -0.01294   3.09645
   D128       0.97339  -0.00040  -0.01853  -0.02260  -0.02761   0.94577
   D129       0.95974  -0.00030  -0.01379  -0.01549  -0.02011   0.93963
   D130      -1.09556   0.00057  -0.01301  -0.00984  -0.01698  -1.11255
   D131       3.05163  -0.00057  -0.02126  -0.02587  -0.03166   3.01997
   D132      -0.93826  -0.00002  -0.01918  -0.06085  -0.04361  -0.98187
   D133      -2.99489   0.00011  -0.01778  -0.05981  -0.04173  -3.03662
   D134       1.18063   0.00088  -0.00807  -0.04057  -0.02431   1.15632
   D135       1.17965  -0.00020  -0.02417  -0.07004  -0.05224   1.12741
   D136      -0.87698  -0.00007  -0.02277  -0.06899  -0.05036  -0.92734
   D137      -2.98466   0.00070  -0.01306  -0.04975  -0.03293  -3.01759
   D138      -3.07930  -0.00093  -0.02540  -0.07405  -0.05514  -3.13444
   D139       1.14725  -0.00080  -0.02400  -0.07300  -0.05326   1.09399
   D140      -0.96042  -0.00003  -0.01430  -0.05377  -0.03584  -0.99625
   D141       1.43807  -0.00097   0.02582  -0.00212   0.02464   1.46271
   D142      -1.67943  -0.00160  -0.04247   0.03608  -0.02805  -1.70748
   D143      -2.74234   0.00098   0.03962   0.02394   0.04897  -2.69337
   D144       0.42334   0.00036  -0.02866   0.06213  -0.00371   0.41963
   D145      -0.69530   0.00056   0.03691   0.02061   0.04492  -0.65037
   D146       2.47038  -0.00006  -0.03138   0.05881  -0.00776   2.46262
   D147      -0.42134  -0.00194  -0.05647  -0.06770  -0.08312  -0.50446
   D148       2.69594  -0.00128   0.01249  -0.10620  -0.03000   2.66594
   D149       3.04093   0.00042   0.04548  -0.02457   0.03575   3.07668
   D150       0.01755  -0.00001  -0.00064  -0.00681  -0.00328   0.01426
   D151      -0.07746  -0.00016  -0.02009   0.01242  -0.01521  -0.09267
   D152      -3.10085  -0.00059  -0.06621   0.03019  -0.05424   3.12810
   D153       0.09080   0.00004   0.03129   0.04627   0.05000   0.14080
   D154       2.03493  -0.00057   0.02331   0.02732   0.03452   2.06945
   D155      -1.95530  -0.00044   0.02273   0.02594   0.03352  -1.92178
         Item               Value     Threshold  Converged?
 Maximum Force            0.005579     0.000450     NO 
 RMS     Force            0.000776     0.000300     NO 
 Maximum Displacement     0.297422     0.001800     NO 
 RMS     Displacement     0.066275     0.001200     NO 
 Predicted change in Energy=-1.267044D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.454603    0.779213    0.609662
      2          6           0       -5.109616    0.579404   -0.789548
      3          6           0       -4.843197   -0.820783   -1.385329
      4          6           0       -3.373384   -1.083201   -1.696250
      5          8           0       -2.643272   -0.056193   -2.118888
      6          8           0       -2.879608   -2.262848   -1.553697
      7          6           0       -1.612618    5.054774    1.392138
      8          6           0       -1.584593    4.428160   -0.041430
      9          6           0       -0.643026    3.263483   -0.153649
     10          6           0       -0.819372    1.946686   -0.546460
     11          7           0        0.710326    3.363040    0.206751
     12          6           0        1.308192    2.146947    0.037582
     13          7           0        0.404089    1.259830   -0.414920
     14          6           0        5.678341    1.162584    1.692897
     15          6           0        6.038404    0.170931    0.540706
     16          6           0        4.833804   -0.278817   -0.243477
     17          6           0        3.513896   -0.440922    0.137943
     18          7           0        4.849912   -0.605249   -1.607761
     19          6           0        3.579334   -0.930836   -2.009817
     20          7           0        2.742978   -0.832521   -0.966286
     21          1           0       -4.034915   -0.161134    0.986094
     22          1           0       -5.185484    1.127750    1.351295
     23          1           0       -3.643749    1.517610    0.578872
     24          1           0       -6.194200    0.728555   -0.718799
     25          1           0       -4.724093    1.324973   -1.493036
     26          1           0       -5.188215   -1.613205   -0.711008
     27          1           0       -5.397609   -0.938464   -2.327911
     28          1           0       -1.041656    4.456907    2.112998
     29          1           0       -2.638889    5.116388    1.768337
     30          1           0       -1.202557    6.071107    1.394196
     31          1           0       -2.582516    4.081555   -0.324700
     32          1           0       -1.307131    5.196359   -0.775876
     33          1           0       -1.698000    1.454040   -0.945013
     34          1           0        1.166835    4.204894    0.535339
     35          1           0        2.349923    1.953080    0.229457
     36          1           0        4.612418    1.411817    1.702436
     37          1           0        5.929386    0.741441    2.671896
     38          1           0        6.233241    2.100486    1.586737
     39          1           0        6.545265   -0.708157    0.960268
     40          1           0        6.757328    0.641016   -0.142396
     41          1           0        3.084700   -0.328616    1.119872
     42          1           0        5.668294   -0.597249   -2.205119
     43          1           0        3.307138   -1.206764   -3.016197
     44          8           0       -0.536134   -1.258191   -2.236157
     45          1           0       -1.097070   -2.073540   -2.100368
     46          1           0       -1.386282   -0.558984   -2.385203
     47          6           0       -2.881202   -1.599748    3.128029
     48          1           0       -3.091682   -2.184830    2.224273
     49          1           0       -2.837230   -2.284889    3.986863
     50          1           0       -3.730950   -0.929360    3.291402
     51          6           0       -1.570445   -0.793737    2.997760
     52          1           0       -1.452355   -0.136581    3.869153
     53          1           0       -1.613487   -0.149608    2.110135
     54          6           0       -0.296561   -1.692653    2.935799
     55          1           0       -0.272703   -2.334754    3.825725
     56          1           0        0.600092   -1.062515    2.952212
     57          6           0       -0.228394   -2.544209    1.680422
     58          8           0        0.231942   -2.093060    0.576190
     59          7           0       -0.639572   -3.829696    1.749476
     60          1           0       -0.654261   -4.396648    0.907179
     61          1           0       -0.999627   -4.231511    2.605239
     62         30           0        0.688424   -0.748010   -0.848555
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1770177      0.1044123      0.0895823
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2944.8950196903 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19684 LenP2D=   73675.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.70D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999961   -0.008703   -0.000159    0.001790 Ang=  -1.02 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.44625685     A.U. after   11 cycles
            NFock= 11  Conv=0.80D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19684 LenP2D=   73675.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.001328213   -0.000875118    0.000462495
      3        6           0.000348254    0.000632783    0.000272614
      4        6           0.001321413   -0.001780306    0.001162484
      5        8           0.001074063   -0.000486647   -0.001618751
      6        8          -0.001230939    0.001230315   -0.000207350
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000418164   -0.000601431    0.000967230
      9        6          -0.000460435    0.000692153   -0.000189123
     10        6           0.000331175   -0.000198495    0.000042114
     11        7           0.000313512    0.000329745    0.000074453
     12        6          -0.000389827    0.000111119    0.000052767
     13        7           0.000667746   -0.001352476    0.000610826
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000843012    0.000270903   -0.000026546
     16        6           0.000448036    0.000333635    0.000461001
     17        6           0.000202134   -0.000574518    0.000459766
     18        7           0.000412427   -0.000155464   -0.000332333
     19        6           0.000071603    0.000333368    0.000043800
     20        7          -0.001198904   -0.000427857    0.000262952
     21        1          -0.000069597   -0.000173956   -0.000274452
     22        1           0.000038772    0.000272140   -0.000373348
     23        1           0.000510525   -0.000306878   -0.000190508
     24        1          -0.000422410   -0.000324132    0.000015073
     25        1          -0.000701056    0.000603157   -0.000254364
     26        1          -0.000428196   -0.000152567   -0.000355826
     27        1          -0.000101674    0.000337868   -0.000298889
     28        1          -0.000468780   -0.000262834    0.000021990
     29        1          -0.000070908    0.000571945   -0.000200945
     30        1           0.000344678   -0.000008612    0.000208200
     31        1          -0.000032292   -0.000210006   -0.000226788
     32        1          -0.000697770    0.000197947   -0.000393540
     33        1          -0.000233941    0.000303083   -0.000156976
     34        1          -0.000059718    0.000104371   -0.000048241
     35        1           0.000089647   -0.000019944   -0.000305944
     36        1          -0.000078193    0.000201152   -0.000221179
     37        1          -0.000175991   -0.000030346    0.000047117
     38        1           0.000226575   -0.000041199    0.000149364
     39        1           0.000565322    0.000010566   -0.000110347
     40        1           0.000202090   -0.000141414   -0.000250802
     41        1          -0.000082294    0.000116248   -0.000052016
     42        1           0.000116535    0.000029998    0.000002086
     43        1           0.000024517   -0.000027123   -0.000008420
     44        8          -0.002495614    0.000962429   -0.006252685
     45        1           0.001235617   -0.003018486    0.000792739
     46        1          -0.001388620    0.001819772    0.003346133
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000000779   -0.000246748    0.000278452
     49        1          -0.000160056   -0.000094993   -0.000266411
     50        1          -0.000159452    0.000554818   -0.000113364
     51        6          -0.000524468   -0.001808582   -0.000390197
     52        1          -0.000334356    0.000273622   -0.000146357
     53        1           0.000353651    0.000280442    0.000099375
     54        6          -0.001110095   -0.000155134    0.000174393
     55        1           0.000307383    0.000075068   -0.000262021
     56        1           0.000033488    0.000312148   -0.000110970
     57        6           0.003093806   -0.003422894   -0.000493912
     58        8          -0.000384625    0.003272611    0.004183297
     59        7          -0.000626413    0.000432871   -0.000661540
     60        1          -0.000103775    0.000486050   -0.000426472
     61        1          -0.000624582    0.000688746    0.000230782
     62       30           0.001099869    0.000134353    0.000008379
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006252685 RMS     0.000941404

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003637935 RMS     0.000487922
 Search for a local minimum.
 Step number  12 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11   12
 DE= -1.35D-03 DEPred=-1.27D-03 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 4.30D-01 DXNew= 4.7504D+00 1.2905D+00
 Trust test= 1.07D+00 RLast= 4.30D-01 DXMaxT set to 2.82D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00193   0.00240   0.00258   0.00319   0.00331
     Eigenvalues ---    0.00347   0.00430   0.00510   0.00736   0.00766
     Eigenvalues ---    0.00793   0.00862   0.00940   0.01031   0.01198
     Eigenvalues ---    0.01284   0.01646   0.01663   0.01728   0.01973
     Eigenvalues ---    0.02301   0.02312   0.02342   0.02356   0.02442
     Eigenvalues ---    0.02498   0.02512   0.02547   0.02604   0.02719
     Eigenvalues ---    0.02726   0.03012   0.03117   0.03468   0.03596
     Eigenvalues ---    0.03774   0.03853   0.03932   0.04062   0.04225
     Eigenvalues ---    0.04662   0.04712   0.04901   0.05136   0.05275
     Eigenvalues ---    0.05310   0.05337   0.05366   0.05393   0.05416
     Eigenvalues ---    0.05450   0.05497   0.05501   0.05503   0.05626
     Eigenvalues ---    0.05844   0.06771   0.07460   0.07762   0.07856
     Eigenvalues ---    0.08334   0.08381   0.09031   0.09323   0.09492
     Eigenvalues ---    0.09542   0.09586   0.11474   0.11790   0.12279
     Eigenvalues ---    0.12445   0.12730   0.12881   0.12915   0.12961
     Eigenvalues ---    0.13632   0.14895   0.15568   0.15687   0.15967
     Eigenvalues ---    0.15985   0.15991   0.15997   0.15997   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16005   0.16037
     Eigenvalues ---    0.16053   0.16246   0.16441   0.18882   0.19233
     Eigenvalues ---    0.20142   0.21100   0.21507   0.21579   0.22218
     Eigenvalues ---    0.22324   0.22719   0.22847   0.22980   0.23441
     Eigenvalues ---    0.23561   0.24213   0.24482   0.24678   0.24972
     Eigenvalues ---    0.25191   0.27912   0.28332   0.28391   0.28600
     Eigenvalues ---    0.28906   0.29166   0.29518   0.30210   0.32362
     Eigenvalues ---    0.32695   0.34079   0.36030   0.36870   0.37087
     Eigenvalues ---    0.37215   0.37219   0.37226   0.37228   0.37229
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37231   0.37239   0.37256   0.37689   0.38435
     Eigenvalues ---    0.43127   0.43526   0.44966   0.47066   0.47283
     Eigenvalues ---    0.47680   0.47687   0.47785   0.48060   0.50552
     Eigenvalues ---    0.50937   0.51722   0.58384   0.59655   0.59858
     Eigenvalues ---    0.61683   0.74252   0.76274   0.795471000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10
 RFO step:  Lambda=-2.86210095D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.91857   -2.28129    1.36273
 Iteration  1 RMS(Cart)=  0.09388076 RMS(Int)=  0.00613266
 Iteration  2 RMS(Cart)=  0.00869991 RMS(Int)=  0.00037435
 Iteration  3 RMS(Cart)=  0.00009597 RMS(Int)=  0.00036462
 New curvilinear step failed, DQL= 5.13D-07 SP=-8.68D-02.
 ITry= 1 IFail=1 DXMaxC= 4.55D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08908633 RMS(Int)=  0.00523775
 Iteration  2 RMS(Cart)=  0.00756736 RMS(Int)=  0.00033089
 Iteration  3 RMS(Cart)=  0.00005843 RMS(Int)=  0.00032773
 New curvilinear step failed, DQL= 2.14D-07 SP=-1.28D-02.
 ITry= 2 IFail=1 DXMaxC= 4.30D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08377158 RMS(Int)=  0.00451956
 Iteration  2 RMS(Cart)=  0.00659240 RMS(Int)=  0.00029512
 Iteration  3 RMS(Cart)=  0.00004333 RMS(Int)=  0.00029318
 New curvilinear step failed, DQL= 1.31D-07 SP=-2.70D-02.
 ITry= 3 IFail=1 DXMaxC= 4.05D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07847922 RMS(Int)=  0.00385782
 Iteration  2 RMS(Cart)=  0.00568855 RMS(Int)=  0.00026211
 Iteration  3 RMS(Cart)=  0.00003140 RMS(Int)=  0.00026097
 New curvilinear step failed, DQL= 7.86D-08 SP=-6.01D-02.
 ITry= 4 IFail=1 DXMaxC= 3.79D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07321981 RMS(Int)=  0.00325272
 Iteration  2 RMS(Cart)=  0.00485565 RMS(Int)=  0.00023175
 Iteration  3 RMS(Cart)=  0.00002220 RMS(Int)=  0.00023111
 New curvilinear step failed, DQL= 4.53D-08 SP=-7.15D-02.
 ITry= 5 IFail=1 DXMaxC= 3.54D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06800510 RMS(Int)=  0.00270450
 Iteration  2 RMS(Cart)=  0.00409426 RMS(Int)=  0.00020393
 Iteration  3 RMS(Cart)=  0.00001526 RMS(Int)=  0.00020359
 New curvilinear step failed, DQL= 2.67D-08 SP=-1.09D-01.
 ITry= 6 IFail=1 DXMaxC= 3.28D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06285048 RMS(Int)=  0.00221346
 Iteration  2 RMS(Cart)=  0.00340462 RMS(Int)=  0.00017858
 Iteration  3 RMS(Cart)=  0.00001018 RMS(Int)=  0.00017843
 New curvilinear step failed, DQL= 1.45D-08 SP=-1.71D-01.
 ITry= 7 IFail=1 DXMaxC= 3.03D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05777629 RMS(Int)=  0.00178005
 Iteration  2 RMS(Cart)=  0.00278715 RMS(Int)=  0.00015566
 Iteration  3 RMS(Cart)=  0.00000610 RMS(Int)=  0.00015560
 New curvilinear step failed, DQL= 7.10D-06 SP=-2.53D-04.
 ITry= 8 IFail=1 DXMaxC= 2.77D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05280992 RMS(Int)=  0.00140490
 Iteration  2 RMS(Cart)=  0.00224232 RMS(Int)=  0.00013512
 Iteration  3 RMS(Cart)=  0.00000239 RMS(Int)=  0.00013511
 Iteration  4 RMS(Cart)=  0.00000205 RMS(Int)=  0.00013511
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00013511
 ITry= 9 IFail=0 DXMaxC= 2.52D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41445   0.00078   0.00000   0.00000   0.00000  -8.41445
    Y1        1.14108  -0.00038   0.00000   0.00000   0.00000   1.14108
    Z1        1.49737  -0.00064   0.00000   0.00000   0.00000   1.49737
    X7       -2.79382  -0.00036   0.00000   0.00000   0.00000  -2.79382
    Y7        8.99110   0.00002   0.00000   0.00000   0.00000   8.99110
    Z7        3.25689   0.00008   0.00000   0.00000   0.00000   3.25689
   X14       10.67113   0.00001   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00015   0.00000   0.00000   0.00000   1.10936
   Z14        4.16563   0.00001   0.00000   0.00000   0.00000   4.16563
   X47       -5.76900  -0.00090   0.00000   0.00000   0.00000  -5.76900
   Y47       -3.52320  -0.00072   0.00000   0.00000   0.00000  -3.52320
   Z47        6.28748  -0.00023   0.00000   0.00000   0.00000   6.28748
    R1        2.94382  -0.00028   0.00306  -0.00073   0.00313   2.94696
    R2        2.07189   0.00003   0.00197   0.00071   0.00199   2.07388
    R3        2.07499  -0.00018   0.00153   0.00029   0.00162   2.07661
    R4        2.07325   0.00019   0.00091   0.00073   0.00103   2.07428
    R5        2.91928  -0.00036   0.00510   0.00168   0.00539   2.92467
    R6        2.07317   0.00036   0.00136   0.00119   0.00160   2.07477
    R7        2.06957   0.00029   0.00030   0.00101   0.00050   2.07007
    R8        2.88199   0.00028   0.00282  -0.00075   0.00258   2.88457
    R9        2.07154   0.00005   0.00037   0.00004   0.00038   2.07192
   R10        2.07843   0.00028  -0.00046   0.00040  -0.00038   2.07804
   R11        2.51158   0.00039   0.00482   0.00530   0.00587   2.51746
   R12        2.43159  -0.00103  -0.00049  -0.00205  -0.00101   2.43058
   R13        2.60738  -0.00189  -0.02954  -0.05008  -0.03956   2.56782
   R14        3.54147   0.00050   0.03607   0.06078   0.04817   3.58964
   R15        2.95701   0.00006   0.00063   0.00046   0.00069   2.95770
   R16        2.07275  -0.00006  -0.00048  -0.00046  -0.00066   2.07209
   R17        2.06884   0.00005   0.00016   0.00018   0.00024   2.06908
   R18        2.07103   0.00014   0.00030   0.00058   0.00047   2.07150
   R19        2.83812  -0.00016  -0.00053  -0.00032  -0.00069   2.83744
   R20        2.06683   0.00015  -0.00081  -0.00006  -0.00082   2.06601
   R21        2.07571   0.00018  -0.00030   0.00019  -0.00026   2.07545
   R22        2.61804   0.00032  -0.00143  -0.00038  -0.00154   2.61650
   R23        2.65327   0.00016  -0.00014   0.00054  -0.00005   2.65322
   R24        2.66306   0.00054   0.00040   0.00094   0.00055   2.66361
   R25        2.04713   0.00013   0.00069  -0.00034   0.00063   2.04776
   R26        2.58067   0.00035  -0.00087   0.00042  -0.00083   2.57983
   R27        1.91329   0.00004  -0.00004   0.00005  -0.00003   1.91326
   R28        2.54176   0.00010  -0.00151  -0.00114  -0.00176   2.54001
   R29        2.03495   0.00003   0.00010   0.00006   0.00011   2.03506
   R30        3.91876  -0.00028  -0.00327  -0.00381  -0.00412   3.91464
   R31        2.95219  -0.00003   0.00155  -0.00018   0.00152   2.95371
   R32        2.06871   0.00013  -0.00029   0.00027  -0.00016   2.06855
   R33        2.06908   0.00002   0.00024   0.00023   0.00034   2.06942
   R34        2.06909   0.00008   0.00013   0.00038   0.00007   2.06917
   R35        2.84608  -0.00029   0.00148  -0.00045   0.00147   2.84755
   R36        2.07503   0.00019  -0.00051   0.00020  -0.00047   2.07456
   R37        2.07393   0.00023  -0.00035   0.00038  -0.00027   2.07366
   R38        2.61433   0.00053  -0.00060   0.00033  -0.00036   2.61397
   R39        2.65107   0.00019   0.00002   0.00033   0.00004   2.65111
   R40        2.65033   0.00053  -0.00027   0.00038  -0.00007   2.65026
   R41        2.03618   0.00000  -0.00003   0.00009  -0.00001   2.03617
   R42        2.59246   0.00029  -0.00012   0.00050  -0.00010   2.59235
   R43        1.91474   0.00009  -0.00027   0.00006  -0.00026   1.91448
   R44        2.53401   0.00038  -0.00064   0.00015  -0.00062   2.53338
   R45        2.03795   0.00001   0.00010   0.00009   0.00012   2.03807
   R46        3.89219  -0.00011   0.00015   0.00121   0.00049   3.89268
   R47        1.88772   0.00177  -0.00354  -0.00278  -0.00405   1.88367
   R48        2.09909   0.00010   0.02137   0.03249   0.02785   2.12694
   R49        3.62772   0.00364  -0.00265   0.00284  -0.00219   3.62552
   R50        2.07302  -0.00011   0.00052  -0.00008   0.00043   2.07345
   R51        2.07779  -0.00014   0.00201   0.00086   0.00228   2.08007
   R52        2.06852   0.00046   0.00106   0.00158   0.00117   2.06969
   R53        2.91821  -0.00095  -0.00226  -0.00283  -0.00249   2.91572
   R54        2.07451   0.00001  -0.00147  -0.00073  -0.00161   2.07290
   R55        2.07408   0.00009   0.00277   0.00190   0.00315   2.07723
   R56        2.94862  -0.00026  -0.00085  -0.00221  -0.00107   2.94755
   R57        2.07425  -0.00026   0.00157   0.00041   0.00165   2.07590
   R58        2.07124   0.00019   0.00207   0.00126   0.00232   2.07356
   R59        2.86950  -0.00044  -0.00004  -0.00088  -0.00023   2.86927
   R60        2.41617  -0.00132  -0.00178  -0.00216  -0.00221   2.41397
   R61        2.55380  -0.00107   0.00428  -0.00113   0.00405   2.55785
   R62        3.80179   0.00052   0.01117   0.01165   0.01347   3.81526
   R63        1.91890   0.00009   0.00110   0.00059   0.00121   1.92011
   R64        1.91173   0.00017  -0.00018   0.00013  -0.00015   1.91158
    A1        1.93834  -0.00044  -0.00134  -0.00322  -0.00199   1.93635
    A2        1.94711  -0.00018   0.00130  -0.00006   0.00119   1.94830
    A3        1.95183  -0.00002  -0.00032  -0.00088  -0.00056   1.95127
    A4        1.87040   0.00040   0.00200   0.00361   0.00278   1.87318
    A5        1.87965   0.00005  -0.00142  -0.00094  -0.00152   1.87813
    A6        1.87263   0.00023  -0.00016   0.00181   0.00020   1.87283
    A7        1.97158   0.00015   0.00081   0.00248   0.00106   1.97265
    A8        1.91806   0.00001  -0.00090  -0.00090  -0.00099   1.91707
    A9        1.91944   0.00008   0.00359   0.00247   0.00413   1.92358
   A10        1.89504  -0.00023  -0.00073  -0.00433  -0.00154   1.89350
   A11        1.88452   0.00010  -0.00025   0.00208   0.00021   1.88473
   A12        1.87222  -0.00014  -0.00273  -0.00205  -0.00317   1.86906
   A13        1.98318   0.00050   0.00316   0.00235   0.00336   1.98654
   A14        1.94301  -0.00015  -0.00084   0.00050  -0.00077   1.94224
   A15        1.91831  -0.00024   0.00013  -0.00510  -0.00073   1.91758
   A16        1.88006  -0.00004   0.00195   0.00151   0.00233   1.88239
   A17        1.86782  -0.00008  -0.00227  -0.00103  -0.00238   1.86544
   A18        1.86626   0.00000  -0.00249   0.00182  -0.00216   1.86410
   A19        2.05025  -0.00066  -0.00232  -0.00591  -0.00341   2.04684
   A20        2.10017  -0.00002   0.00280   0.00548   0.00388   2.10406
   A21        2.13275   0.00068  -0.00047   0.00038  -0.00047   2.13227
   A22        1.85485  -0.00019   0.00251   0.00767   0.00388   1.85873
   A23        1.81324  -0.00004  -0.00667  -0.00955  -0.00870   1.80454
   A24        1.95465  -0.00008  -0.00069  -0.00183  -0.00100   1.95365
   A25        1.93279  -0.00001  -0.00103  -0.00149  -0.00135   1.93144
   A26        1.94591   0.00020  -0.00069   0.00105  -0.00050   1.94541
   A27        1.86796   0.00004   0.00090   0.00163   0.00125   1.86921
   A28        1.88544   0.00000   0.00204   0.00204   0.00246   1.88791
   A29        1.87330  -0.00015  -0.00038  -0.00129  -0.00071   1.87259
   A30        1.97167   0.00013  -0.00474  -0.00184  -0.00532   1.96635
   A31        1.92606   0.00016   0.00110   0.00204   0.00156   1.92762
   A32        1.91456  -0.00002   0.00001  -0.00202  -0.00031   1.91425
   A33        1.88274   0.00000   0.00354   0.00341   0.00429   1.88703
   A34        1.91137  -0.00006   0.00215   0.00017   0.00224   1.91361
   A35        1.85348  -0.00024  -0.00183  -0.00168  -0.00220   1.85128
   A36        2.31647   0.00032   0.00332   0.00344   0.00397   2.32044
   A37        2.12954  -0.00017  -0.00416  -0.00280  -0.00483   2.12472
   A38        1.83679  -0.00015   0.00058  -0.00078   0.00043   1.83722
   A39        1.90317   0.00028  -0.00077   0.00093  -0.00062   1.90255
   A40        2.26503  -0.00052   0.00015  -0.00152  -0.00014   2.26489
   A41        2.11395   0.00023   0.00058   0.00063   0.00072   2.11468
   A42        1.90397  -0.00005  -0.00028  -0.00004  -0.00029   1.90368
   A43        2.18569  -0.00008   0.00001  -0.00057  -0.00010   2.18558
   A44        2.19352   0.00013   0.00026   0.00060   0.00038   2.19390
   A45        1.91211   0.00034   0.00003   0.00071   0.00015   1.91226
   A46        2.16731  -0.00008  -0.00037   0.00006  -0.00037   2.16694
   A47        2.20366  -0.00027   0.00027  -0.00087   0.00008   2.20374
   A48        1.86869  -0.00043   0.00052  -0.00087   0.00036   1.86905
   A49        2.17905   0.00014  -0.00584  -0.00706  -0.00723   2.17182
   A50        2.23544   0.00029   0.00531   0.00794   0.00681   2.24225
   A51        1.95558  -0.00011   0.00029  -0.00115   0.00002   1.95560
   A52        1.94169   0.00010   0.00057   0.00084   0.00071   1.94240
   A53        1.93416   0.00000  -0.00028  -0.00078  -0.00037   1.93380
   A54        1.87867   0.00004   0.00021   0.00112   0.00035   1.87902
   A55        1.87475   0.00004  -0.00003   0.00025   0.00006   1.87481
   A56        1.87546  -0.00006  -0.00081  -0.00022  -0.00080   1.87466
   A57        1.97059  -0.00022   0.00184  -0.00097   0.00186   1.97245
   A58        1.91003   0.00015  -0.00017   0.00029  -0.00011   1.90993
   A59        1.91574   0.00017  -0.00027   0.00088  -0.00024   1.91550
   A60        1.90612   0.00010   0.00089   0.00094   0.00102   1.90714
   A61        1.90473   0.00005   0.00014   0.00032   0.00015   1.90488
   A62        1.85289  -0.00025  -0.00270  -0.00150  -0.00298   1.84991
   A63        2.28436   0.00019   0.00078   0.00036   0.00112   2.28547
   A64        2.17323  -0.00022  -0.00030  -0.00077  -0.00071   2.17252
   A65        1.82534   0.00004  -0.00050   0.00037  -0.00044   1.82491
   A66        1.91780   0.00007   0.00016   0.00003   0.00011   1.91791
   A67        2.23835   0.00004   0.00122   0.00094   0.00143   2.23979
   A68        2.12663  -0.00011  -0.00135  -0.00077  -0.00148   2.12515
   A69        1.90667  -0.00012   0.00055  -0.00076   0.00044   1.90711
   A70        2.19047  -0.00001   0.00026   0.00045   0.00033   2.19080
   A71        2.18603   0.00013  -0.00082   0.00029  -0.00078   2.18525
   A72        1.90942   0.00033  -0.00063   0.00076  -0.00041   1.90901
   A73        2.17484  -0.00019  -0.00038  -0.00083  -0.00058   2.17426
   A74        2.19882  -0.00014   0.00099   0.00005   0.00096   2.19978
   A75        1.86538  -0.00033   0.00042  -0.00048   0.00029   1.86567
   A76        2.08501   0.00036   0.00155   0.00294   0.00243   2.08744
   A77        2.30454  -0.00005  -0.00086  -0.00157  -0.00147   2.30307
   A78        1.67323   0.00080  -0.01203  -0.00803  -0.01378   1.65945
   A79        2.06787  -0.00008  -0.01408  -0.01974  -0.01829   2.04958
   A80        2.00194  -0.00148  -0.00148  -0.00876  -0.00406   1.99788
   A81        2.28658  -0.00138   0.00176  -0.00391   0.00104   2.28762
   A82        2.69225   0.00044   0.02257   0.03242   0.02879   2.72104
   A83        1.89530  -0.00037  -0.00189  -0.00328  -0.00258   1.89272
   A84        1.87618   0.00012   0.00109   0.00139   0.00157   1.87774
   A85        1.95168   0.00025   0.00428   0.00314   0.00484   1.95651
   A86        1.87140   0.00014  -0.00036   0.00017  -0.00025   1.87115
   A87        1.93605   0.00037   0.00166   0.00307   0.00210   1.93815
   A88        1.93034  -0.00053  -0.00495  -0.00465  -0.00586   1.92448
   A89        1.91430  -0.00069  -0.00605  -0.00505  -0.00705   1.90726
   A90        1.91904  -0.00013  -0.00198   0.00002  -0.00229   1.91676
   A91        1.97755   0.00155   0.01328   0.01126   0.01593   1.99348
   A92        1.87010   0.00007   0.00186   0.00032   0.00195   1.87205
   A93        1.86352  -0.00004  -0.00944  -0.00360  -0.01019   1.85333
   A94        1.91559  -0.00083   0.00159  -0.00363   0.00068   1.91626
   A95        1.89923   0.00078   0.00955   0.00616   0.01084   1.91007
   A96        1.91355  -0.00026  -0.00930  -0.00602  -0.01054   1.90301
   A97        1.97420  -0.00087   0.00241  -0.00281   0.00162   1.97582
   A98        1.88220  -0.00011  -0.00118   0.00021  -0.00108   1.88111
   A99        1.91904   0.00016   0.00362   0.00400   0.00432   1.92336
   A100       1.87346   0.00031  -0.00549  -0.00160  -0.00579   1.86768
   A101       2.13209  -0.00030  -0.00710  -0.00360  -0.00766   2.12443
   A102       2.06865   0.00045   0.00435   0.00232   0.00491   2.07356
   A103       2.08210  -0.00011   0.00181   0.00166   0.00224   2.08433
   A104       2.76308   0.00302   0.03772   0.05794   0.04860   2.81168
   A105       2.08646  -0.00034  -0.00362  -0.00331  -0.00424   2.08222
   A106       2.12860  -0.00045  -0.00097  -0.00300  -0.00152   2.12708
   A107       2.06549   0.00072   0.00549   0.00414   0.00637   2.07186
   A108       1.76038   0.00003  -0.00636  -0.00511  -0.00760   1.75279
   A109       1.89758   0.00022   0.01204   0.01060   0.01435   1.91194
   A110       2.05797  -0.00105  -0.00793  -0.01075  -0.01033   2.04765
   A111       2.19455  -0.00020  -0.00136   0.00044  -0.00123   2.19332
   A112       1.81253   0.00018   0.00097   0.00223   0.00190   1.81443
   A113       1.76142   0.00060   0.00082   0.00039   0.00056   1.76199
    D1       -0.13739   0.00007  -0.04222  -0.09646  -0.06154  -0.19893
    D2        1.98182  -0.00010  -0.04325  -0.10097  -0.06350   1.91832
    D3       -2.24411  -0.00022  -0.04497  -0.10253  -0.06548  -2.30959
    D4       -2.22280  -0.00002  -0.04471  -0.09882  -0.06451  -2.28732
    D5       -0.10360  -0.00020  -0.04575  -0.10333  -0.06647  -0.17007
    D6        1.95366  -0.00031  -0.04746  -0.10490  -0.06846   1.88520
    D7        1.96295  -0.00018  -0.04518  -0.10048  -0.06521   1.89773
    D8       -2.20103  -0.00035  -0.04622  -0.10499  -0.06717  -2.26820
    D9       -0.14377  -0.00047  -0.04793  -0.10656  -0.06915  -0.21293
   D10       -1.13459  -0.00006   0.01073   0.03432   0.01766  -1.11693
   D11        0.99177   0.00013   0.01495   0.03840   0.02260   1.01437
   D12        3.05625  -0.00011   0.01142   0.03771   0.01899   3.07523
   D13        3.01643  -0.00002   0.01186   0.03691   0.01931   3.03574
   D14       -1.14040   0.00017   0.01608   0.04099   0.02425  -1.11615
   D15        0.92408  -0.00007   0.01255   0.04030   0.02063   0.94471
   D16        0.99191   0.00021   0.01559   0.04049   0.02373   1.01564
   D17        3.11826   0.00040   0.01982   0.04457   0.02867  -3.13625
   D18       -1.10044   0.00016   0.01629   0.04388   0.02505  -1.07539
   D19       -0.60650  -0.00035  -0.04366  -0.05618  -0.05499  -0.66149
   D20        2.54014  -0.00008  -0.04555  -0.04452  -0.05467   2.48546
   D21       -2.76747  -0.00046  -0.04615  -0.05954  -0.05803  -2.82550
   D22        0.37917  -0.00019  -0.04803  -0.04788  -0.05771   0.32146
   D23        1.51425  -0.00040  -0.04310  -0.06186  -0.05548   1.45877
   D24       -1.62230  -0.00014  -0.04499  -0.05020  -0.05516  -1.67746
   D25       -3.09521   0.00030  -0.00019   0.01021   0.00183  -3.09339
   D26        0.04124   0.00003   0.00175  -0.00166   0.00151   0.04275
   D27        3.11309  -0.00040  -0.00620  -0.02079  -0.00996   3.10313
   D28       -0.02321  -0.00011  -0.00817  -0.00855  -0.00962  -0.03283
   D29       -0.52377   0.00032   0.01159   0.03898   0.01943  -0.50433
   D30        0.27294  -0.00069   0.00624  -0.00268   0.00524   0.27818
   D31       -0.13388  -0.00042  -0.05347  -0.15922  -0.08530  -0.21918
   D32        1.97534  -0.00021  -0.05138  -0.15464  -0.08233   1.89301
   D33       -2.27162  -0.00042  -0.05296  -0.15669  -0.08427  -2.35589
   D34       -2.21748  -0.00041  -0.05345  -0.15905  -0.08531  -2.30279
   D35       -0.10826  -0.00020  -0.05136  -0.15448  -0.08234  -0.19060
   D36        1.92797  -0.00041  -0.05294  -0.15652  -0.08428   1.84369
   D37        1.98113  -0.00034  -0.05182  -0.15713  -0.08319   1.89794
   D38       -2.19284  -0.00013  -0.04973  -0.15255  -0.08022  -2.27306
   D39       -0.15660  -0.00034  -0.05131  -0.15460  -0.08216  -0.23877
   D40        2.15551   0.00018  -0.03153  -0.02061  -0.03570   2.11981
   D41       -0.95151   0.00012  -0.01726  -0.01419  -0.02012  -0.97163
   D42        0.02184  -0.00011  -0.03235  -0.02440  -0.03723  -0.01539
   D43       -3.08518  -0.00017  -0.01808  -0.01797  -0.02165  -3.10683
   D44       -1.98816   0.00020  -0.03323  -0.02436  -0.03814  -2.02630
   D45        1.18801   0.00015  -0.01896  -0.01793  -0.02256   1.16545
   D46       -3.10288   0.00005   0.00676   0.00953   0.00882  -3.09406
   D47        0.08805   0.00005   0.00782   0.00848   0.00959   0.09764
   D48        0.00833   0.00010  -0.00584   0.00383  -0.00501   0.00332
   D49       -3.08392   0.00010  -0.00478   0.00279  -0.00424  -3.08816
   D50        3.11100  -0.00004  -0.00787  -0.00671  -0.00920   3.10180
   D51       -0.03471  -0.00004  -0.00996  -0.00879  -0.01168  -0.04640
   D52       -0.00427  -0.00009   0.00295  -0.00190   0.00252  -0.00175
   D53        3.13320  -0.00010   0.00085  -0.00398   0.00004   3.13324
   D54       -0.00947  -0.00007   0.00667  -0.00442   0.00574  -0.00374
   D55        3.12845   0.00002  -0.00155  -0.00083  -0.00175   3.12670
   D56        3.08782  -0.00009   0.00572  -0.00356   0.00503   3.09285
   D57       -0.05744   0.00000  -0.00251   0.00003  -0.00246  -0.05990
   D58       -0.00157   0.00005   0.00117  -0.00083   0.00102  -0.00056
   D59        3.12570  -0.00012  -0.00552  -0.00726  -0.00691   3.11879
   D60       -3.13902   0.00006   0.00327   0.00127   0.00352  -3.13550
   D61       -0.01175  -0.00011  -0.00341  -0.00516  -0.00441  -0.01616
   D62        0.00670   0.00001  -0.00475   0.00318  -0.00410   0.00260
   D63       -3.13107  -0.00009   0.00379  -0.00052   0.00383  -3.12724
   D64       -3.12020   0.00018   0.00211   0.00977   0.00404  -3.11616
   D65        0.02522   0.00008   0.01065   0.00607   0.01197   0.03719
   D66        2.85468   0.00018   0.00469   0.00047   0.00463   2.85931
   D67        0.51822   0.00026   0.00336  -0.00299   0.00262   0.52084
   D68       -1.47061  -0.00002  -0.00173  -0.00471  -0.00222  -1.47283
   D69       -0.29137   0.00029  -0.00529   0.00480  -0.00453  -0.29590
   D70       -2.62783   0.00038  -0.00661   0.00134  -0.00655  -2.63438
   D71        1.66653   0.00009  -0.01170  -0.00038  -0.01138   1.65515
   D72       -0.05769  -0.00015  -0.02325  -0.07146  -0.03743  -0.09513
   D73       -2.18467  -0.00024  -0.02552  -0.07221  -0.03993  -2.22459
   D74        2.07161  -0.00012  -0.02200  -0.07107  -0.03613   2.03548
   D75        2.04629  -0.00012  -0.02239  -0.07023  -0.03648   2.00982
   D76       -0.08068  -0.00021  -0.02465  -0.07099  -0.03897  -0.11965
   D77       -2.10758  -0.00009  -0.02113  -0.06985  -0.03518  -2.14276
   D78       -2.15146  -0.00012  -0.02322  -0.07047  -0.03727  -2.18872
   D79        2.00476  -0.00022  -0.02548  -0.07123  -0.03976   1.96499
   D80       -0.02215  -0.00009  -0.02196  -0.07009  -0.03597  -0.05812
   D81       -0.52215  -0.00005   0.00207   0.00015   0.00198  -0.52017
   D82        2.59153  -0.00006   0.00086  -0.00200   0.00032   2.59186
   D83        1.60702   0.00007   0.00373   0.00055   0.00384   1.61086
   D84       -1.56247   0.00005   0.00252  -0.00160   0.00218  -1.56030
   D85       -2.65764  -0.00015   0.00107  -0.00055   0.00093  -2.65672
   D86        0.45605  -0.00016  -0.00014  -0.00270  -0.00074   0.45531
   D87        3.10073  -0.00020  -0.00073  -0.00600  -0.00199   3.09874
   D88       -0.07143   0.00006   0.00020   0.00133   0.00047  -0.07096
   D89       -0.01711  -0.00019   0.00031  -0.00416  -0.00057  -0.01767
   D90        3.09392   0.00007   0.00123   0.00318   0.00189   3.09581
   D91       -3.10780   0.00016   0.00076   0.00500   0.00181  -3.10599
   D92        0.02799   0.00004  -0.00028   0.00156   0.00005   0.02803
   D93        0.01200   0.00015  -0.00017   0.00332   0.00054   0.01254
   D94       -3.13540   0.00003  -0.00121  -0.00012  -0.00123  -3.13663
   D95        0.01617   0.00015  -0.00032   0.00351   0.00040   0.01657
   D96       -2.90199   0.00024  -0.00443   0.00035  -0.00425  -2.90624
   D97       -3.09716  -0.00009  -0.00123  -0.00331  -0.00193  -3.09909
   D98        0.26786   0.00000  -0.00534  -0.00646  -0.00657   0.26129
   D99       -0.00239  -0.00007  -0.00003  -0.00127  -0.00032  -0.00271
   D100       3.12437  -0.00009  -0.00156  -0.00301  -0.00219   3.12218
   D101      -3.13819   0.00006   0.00100   0.00216   0.00144  -3.13676
   D102      -0.01144   0.00003  -0.00053   0.00042  -0.00043  -0.01187
   D103      -0.00824  -0.00005   0.00021  -0.00133  -0.00004  -0.00828
   D104       2.87057  -0.00009   0.00553   0.00324   0.00617   2.87674
   D105      -3.13474  -0.00003   0.00179   0.00045   0.00188  -3.13286
   D106      -0.25593  -0.00007   0.00710   0.00501   0.00809  -0.24784
   D107       1.01341  -0.00048   0.00639   0.00614   0.00741   1.02083
   D108      -3.12762  -0.00027   0.01623   0.01641   0.01940  -3.10822
   D109      -1.12576   0.00059   0.01741   0.01922   0.02115  -1.10461
   D110      -1.83866  -0.00034   0.00073   0.00162   0.00092  -1.83774
   D111       0.30350  -0.00013   0.01057   0.01190   0.01290   0.31640
   D112       2.30536   0.00073   0.01175   0.01471   0.01465   2.32001
   D113      -0.39666   0.00090   0.01103   0.02964   0.01654  -0.38012
   D114       1.73713  -0.00039  -0.00624   0.00404  -0.00583   1.73130
   D115       0.69283  -0.00044  -0.01461  -0.04601  -0.02379   0.66905
   D116      -1.49049  -0.00019   0.01065  -0.01352   0.00803  -1.48246
   D117      -2.26376  -0.00026   0.00598   0.00258   0.00642  -2.25733
   D118       1.93763  -0.00038   0.00417  -0.00104   0.00394   1.94157
   D119      -0.08790  -0.00104   0.00289  -0.00466   0.00155  -0.08634
   D120      -0.30575  -0.00038  -0.02180  -0.02918  -0.02767  -0.33342
   D121      -2.38755  -0.00050  -0.02361  -0.03280  -0.03015  -2.41770
   D122       1.87011  -0.00117  -0.02489  -0.03642  -0.03254   1.83757
   D123       3.03000  -0.00023  -0.01178   0.02925  -0.00586   3.02414
   D124       0.97782   0.00018  -0.00924   0.03186  -0.00272   0.97511
   D125      -1.17285   0.00025  -0.01924   0.02851  -0.01341  -1.18626
   D126      -1.13456  -0.00027  -0.01009   0.02938  -0.00431  -1.13888
   D127       3.09645   0.00014  -0.00755   0.03198  -0.00117   3.09527
   D128       0.94577   0.00021  -0.01755   0.02863  -0.01187   0.93391
   D129       0.93963  -0.00019  -0.01266   0.02855  -0.00705   0.93257
   D130      -1.11255   0.00022  -0.01011   0.03116  -0.00391  -1.11646
   D131       3.01997   0.00029  -0.02012   0.02781  -0.01461   3.00536
   D132      -0.98187   0.00008  -0.03197  -0.00756  -0.03356  -1.01542
   D133      -3.03662  -0.00009  -0.03084  -0.00795  -0.03245  -3.06907
   D134       1.15632   0.00027  -0.01892   0.00011  -0.01891   1.13741
   D135       1.12741   0.00014  -0.03779  -0.00947  -0.03973   1.08769
   D136      -0.92734  -0.00003  -0.03665  -0.00985  -0.03862  -0.96596
   D137      -3.01759   0.00032  -0.02474  -0.00180  -0.02508  -3.04267
   D138      -3.13444  -0.00023  -0.03994  -0.01289  -0.04261   3.10613
   D139       1.09399  -0.00040  -0.03880  -0.01328  -0.04150   1.05249
   D140      -0.99625  -0.00005  -0.02689  -0.00522  -0.02797  -1.02422
   D141       1.46271  -0.00135   0.01174  -0.02520   0.00648   1.46919
   D142      -1.70748   0.00017  -0.00785  -0.00954  -0.00978  -1.71726
   D143      -2.69337  -0.00082   0.02827  -0.01630   0.02486  -2.66851
   D144       0.41963   0.00070   0.00868  -0.00064   0.00860   0.42823
   D145      -0.65037  -0.00070   0.02570  -0.01482   0.02259  -0.62779
   D146       2.46262   0.00083   0.00611   0.00085   0.00633   2.46895
   D147      -0.50446  -0.00075  -0.05253  -0.06595  -0.06532  -0.56978
   D148       2.66594  -0.00230  -0.03282  -0.08174  -0.04901   2.61693
   D149       3.07668  -0.00105   0.01366  -0.02906   0.00780   3.08448
   D150       0.01426  -0.00013  -0.00275   0.00337  -0.00211   0.01215
   D151      -0.09267   0.00043  -0.00549  -0.01395  -0.00824  -0.10091
   D152       3.12810   0.00134  -0.02189   0.01848  -0.01816   3.10994
   D153       0.14080  -0.00006   0.03273   0.04407   0.04177   0.18257
   D154       2.06945  -0.00039   0.02188   0.03434   0.02905   2.09850
   D155      -1.92178  -0.00023   0.02120   0.03608   0.02884  -1.89294
         Item               Value     Threshold  Converged?
 Maximum Force            0.003643     0.000450     NO 
 RMS     Force            0.000488     0.000300     NO 
 Maximum Displacement     0.251758     0.001800     NO 
 RMS     Displacement     0.053596     0.001200     NO 
 Predicted change in Energy=-7.215162D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.452343    0.761610    0.642057
      2          6           0       -5.109423    0.611975   -0.764279
      3          6           0       -4.854566   -0.772537   -1.407281
      4          6           0       -3.384131   -1.051740   -1.707143
      5          8           0       -2.646181   -0.032716   -2.145004
      6          8           0       -2.895877   -2.230404   -1.543782
      7          6           0       -1.598148    5.023885    1.452088
      8          6           0       -1.551999    4.452350   -0.004245
      9          6           0       -0.618524    3.283895   -0.137892
     10          6           0       -0.800287    1.972828   -0.544291
     11          7           0        0.732942    3.372168    0.232292
     12          6           0        1.325175    2.155367    0.052309
     13          7           0        0.420321    1.279453   -0.417428
     14          6           0        5.681866    1.109257    1.725518
     15          6           0        6.035234    0.132548    0.557505
     16          6           0        4.829077   -0.295305   -0.237953
     17          6           0        3.506127   -0.451348    0.134671
     18          7           0        4.848144   -0.600326   -1.607166
     19          6           0        3.576541   -0.907199   -2.020364
     20          7           0        2.736746   -0.817621   -0.979233
     21          1           0       -4.096141   -0.207591    1.013768
     22          1           0       -5.163719    1.154423    1.381796
     23          1           0       -3.593519    1.444835    0.620109
     24          1           0       -6.193781    0.765793   -0.687204
     25          1           0       -4.723319    1.377720   -1.445845
     26          1           0       -5.227109   -1.582412   -0.768975
     27          1           0       -5.394809   -0.846268   -2.362234
     28          1           0       -1.119339    4.349617    2.172103
     29          1           0       -2.633527    5.162449    1.780141
     30          1           0       -1.102781    5.999677    1.515916
     31          1           0       -2.547859    4.129744   -0.319620
     32          1           0       -1.253627    5.245079   -0.703370
     33          1           0       -1.680694    1.488610   -0.950083
     34          1           0        1.191984    4.208229    0.571909
     35          1           0        2.366093    1.955462    0.242716
     36          1           0        4.625962    1.397636    1.714787
     37          1           0        5.892690    0.656450    2.700063
     38          1           0        6.273318    2.028131    1.656368
     39          1           0        6.535477   -0.756358    0.963445
     40          1           0        6.760578    0.606660   -0.115727
     41          1           0        3.071628   -0.349480    1.115400
     42          1           0        5.668691   -0.589579   -2.201266
     43          1           0        3.306908   -1.162577   -3.032907
     44          8           0       -0.535571   -1.231207   -2.265209
     45          1           0       -1.093844   -2.043164   -2.114686
     46          1           0       -1.408533   -0.533296   -2.398129
     47          6           0       -2.885138   -1.638344    3.144317
     48          1           0       -3.128001   -2.147345    2.203133
     49          1           0       -2.859893   -2.388468    3.949472
     50          1           0       -3.706070   -0.949117    3.369198
     51          6           0       -1.549820   -0.869842    3.060864
     52          1           0       -1.411344   -0.283798    3.977723
     53          1           0       -1.579838   -0.160434    2.221738
     54          6           0       -0.292274   -1.783975    2.934979
     55          1           0       -0.248375   -2.465837    3.795142
     56          1           0        0.608752   -1.158131    2.957195
     57          6           0       -0.253361   -2.572725    1.638154
     58          8           0        0.207800   -2.068427    0.558893
     59          7           0       -0.672225   -3.859825    1.644799
     60          1           0       -0.696729   -4.379322    0.771907
     61          1           0       -1.018519   -4.304514    2.484797
     62         30           0        0.681746   -0.724732   -0.871496
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1759611      0.1041555      0.0895083
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2940.6057215423 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19664 LenP2D=   73570.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.70D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999970   -0.007415   -0.000204    0.002073 Ang=  -0.88 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.44708840     A.U. after   11 cycles
            NFock= 11  Conv=0.75D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19664 LenP2D=   73570.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.001297427   -0.001616138    0.000634542
      3        6           0.000761666    0.000543106    0.000343261
      4        6           0.001071844   -0.001311469    0.001638316
      5        8           0.001467076   -0.002052105   -0.000780731
      6        8          -0.001043389    0.002463205   -0.000520121
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000249759   -0.000537297    0.001273831
      9        6          -0.000413722    0.001707236    0.000530639
     10        6           0.000206761   -0.000593266   -0.000787730
     11        7           0.000324241    0.000457766   -0.000074949
     12        6           0.000495699    0.000211324   -0.000430885
     13        7          -0.000638710   -0.001876660    0.000837404
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000936605    0.000497463    0.000013660
     16        6           0.000906561    0.000409116    0.000758500
     17        6          -0.000169697   -0.000461828    0.000680832
     18        7           0.000584349   -0.000061838   -0.000514512
     19        6           0.000321065    0.000383962   -0.000055485
     20        7          -0.001462576   -0.000757756    0.000396287
     21        1          -0.000692033    0.000401469   -0.000234476
     22        1           0.000394261    0.000036010   -0.000909179
     23        1           0.000340949   -0.000533896   -0.000327253
     24        1           0.000014198   -0.000719615    0.000019599
     25        1          -0.000389896    0.000734202    0.000115224
     26        1           0.000136851    0.000114325   -0.000090734
     27        1          -0.000238869    0.000798297   -0.000449968
     28        1          -0.000536491   -0.000432510   -0.000057675
     29        1           0.000026759    0.000809757   -0.000322097
     30        1           0.000552688   -0.000154486    0.000410180
     31        1          -0.000274277   -0.000751593    0.000032919
     32        1          -0.000607915    0.000340585   -0.000413668
     33        1           0.000077108    0.000492166   -0.000034652
     34        1          -0.000100247    0.000072150    0.000031856
     35        1          -0.000007715   -0.000136849   -0.000164152
     36        1          -0.000205878    0.000293657   -0.000407560
     37        1          -0.000305183   -0.000122909   -0.000066160
     38        1           0.000277101   -0.000130427    0.000123491
     39        1           0.000473386   -0.000194654    0.000087805
     40        1           0.000063154    0.000128634   -0.000487944
     41        1           0.000058927    0.000149403    0.000043252
     42        1           0.000260797    0.000031400   -0.000002058
     43        1          -0.000031208   -0.000126672    0.000073634
     44        8          -0.004778436    0.001976658   -0.004943395
     45        1           0.001549266   -0.004545010    0.000285692
     46        1          -0.001187020    0.002755668    0.002359583
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000349688   -0.000204653    0.000370255
     49        1          -0.000065429    0.000531439   -0.000725900
     50        1          -0.000140854    0.000218808   -0.000284121
     51        6          -0.000443027   -0.000683858   -0.000033439
     52        1          -0.000379637    0.001405872    0.000097496
     53        1           0.000670397   -0.000590600    0.000743094
     54        6          -0.000776717    0.000014963   -0.000582405
     55        1          -0.000666677    0.000427499   -0.000813111
     56        1          -0.000364282   -0.000504553    0.000191424
     57        6           0.004360472   -0.005245261    0.000350709
     58        8          -0.000522343    0.003750443    0.002063667
     59        7           0.000179960    0.002831068   -0.001100167
     60        1          -0.000556955    0.000394505    0.000414140
     61        1          -0.001081304    0.000513846   -0.000031324
     62       30           0.001464931   -0.000391567    0.000958974
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005245261 RMS     0.001112388

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003734360 RMS     0.000623508
 Search for a local minimum.
 Step number  13 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   12   13
 DE= -8.32D-04 DEPred=-7.22D-04 R= 1.15D+00
 TightC=F SS=  1.41D+00  RLast= 4.28D-01 DXNew= 4.7504D+00 1.2847D+00
 Trust test= 1.15D+00 RLast= 4.28D-01 DXMaxT set to 2.82D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00077   0.00240   0.00263   0.00318   0.00331
     Eigenvalues ---    0.00347   0.00416   0.00507   0.00743   0.00763
     Eigenvalues ---    0.00784   0.00854   0.00937   0.01036   0.01226
     Eigenvalues ---    0.01287   0.01646   0.01663   0.01729   0.01978
     Eigenvalues ---    0.02308   0.02311   0.02338   0.02356   0.02428
     Eigenvalues ---    0.02496   0.02512   0.02543   0.02596   0.02718
     Eigenvalues ---    0.02728   0.02961   0.03068   0.03427   0.03576
     Eigenvalues ---    0.03746   0.03828   0.04008   0.04055   0.04241
     Eigenvalues ---    0.04650   0.04710   0.04915   0.05146   0.05274
     Eigenvalues ---    0.05291   0.05341   0.05363   0.05389   0.05413
     Eigenvalues ---    0.05450   0.05499   0.05516   0.05526   0.05707
     Eigenvalues ---    0.06007   0.06814   0.07579   0.07771   0.08170
     Eigenvalues ---    0.08355   0.08523   0.09147   0.09352   0.09509
     Eigenvalues ---    0.09528   0.09640   0.11468   0.11665   0.12287
     Eigenvalues ---    0.12504   0.12764   0.12877   0.12933   0.12997
     Eigenvalues ---    0.13728   0.14890   0.15654   0.15718   0.15971
     Eigenvalues ---    0.15985   0.15993   0.15995   0.15997   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16011   0.16038
     Eigenvalues ---    0.16122   0.16249   0.16518   0.18715   0.19271
     Eigenvalues ---    0.20250   0.21253   0.21521   0.21609   0.22224
     Eigenvalues ---    0.22357   0.22732   0.22870   0.23250   0.23446
     Eigenvalues ---    0.23690   0.24347   0.24561   0.24713   0.25030
     Eigenvalues ---    0.25277   0.27934   0.28362   0.28396   0.28596
     Eigenvalues ---    0.28918   0.29205   0.29511   0.30618   0.32392
     Eigenvalues ---    0.32678   0.34550   0.36158   0.37020   0.37104
     Eigenvalues ---    0.37215   0.37224   0.37225   0.37228   0.37229
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37236   0.37241   0.37255   0.38390   0.39510
     Eigenvalues ---    0.43431   0.43553   0.46346   0.47171   0.47403
     Eigenvalues ---    0.47684   0.47688   0.47870   0.50191   0.50748
     Eigenvalues ---    0.50966   0.51821   0.58414   0.59741   0.59947
     Eigenvalues ---    0.61694   0.74908   0.76657   0.796331000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10
 RFO step:  Lambda=-3.99327908D-04.
 EnCoef did   100 forward-backward iterations
 DidBck=F Rises=F  En-DIIS coefs:    0.81105    0.00000    0.00161    0.18734
 Iteration  1 RMS(Cart)=  0.16883193 RMS(Int)=  0.07892850
 Iteration  2 RMS(Cart)=  0.14297966 RMS(Int)=  0.03454450
 Iteration  3 RMS(Cart)=  0.03900365 RMS(Int)=  0.00413348
 Iteration  4 RMS(Cart)=  0.00378080 RMS(Int)=  0.00196755
 Iteration  5 RMS(Cart)=  0.00002362 RMS(Int)=  0.00196747
 New curvilinear step failed, DQL= 6.90D-05 SP=-7.55D-05.
 ITry= 1 IFail=1 DXMaxC= 1.40D+00 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.17696771 RMS(Int)=  0.06504303
 Iteration  2 RMS(Cart)=  0.10657409 RMS(Int)=  0.02258228
 Iteration  3 RMS(Cart)=  0.02570066 RMS(Int)=  0.00229215
 Iteration  4 RMS(Cart)=  0.00173723 RMS(Int)=  0.00155328
 New curvilinear step failed, DQL= 8.56D-05 SP=-4.21D-02.
 ITry= 2 IFail=1 DXMaxC= 1.26D+00 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.18517402 RMS(Int)=  0.05143627
 Iteration  2 RMS(Cart)=  0.07060487 RMS(Int)=  0.01196252
 Iteration  3 RMS(Cart)=  0.01360138 RMS(Int)=  0.00128170
 Iteration  4 RMS(Cart)=  0.00050240 RMS(Int)=  0.00118376
 New curvilinear step failed, DQL= 9.75D-06 SP=-9.55D-02.
 ITry= 3 IFail=1 DXMaxC= 1.12D+00 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.18231885 RMS(Int)=  0.03853735
 Iteration  2 RMS(Cart)=  0.04967424 RMS(Int)=  0.00418987
 Iteration  3 RMS(Cart)=  0.00433794 RMS(Int)=  0.00086043
 Iteration  4 RMS(Cart)=  0.00003762 RMS(Int)=  0.00085956
 New curvilinear step failed, DQL= 2.20D-07 SP=-6.09D-02.
 ITry= 4 IFail=1 DXMaxC= 9.78D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.16199260 RMS(Int)=  0.02581492
 Iteration  2 RMS(Cart)=  0.03285081 RMS(Int)=  0.00205900
 Iteration  3 RMS(Cart)=  0.00205041 RMS(Int)=  0.00058164
 Iteration  4 RMS(Cart)=  0.00000841 RMS(Int)=  0.00058160
 New curvilinear step failed, DQL= 2.82D-08 SP=-7.40D-02.
 ITry= 5 IFail=1 DXMaxC= 8.31D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13674615 RMS(Int)=  0.01456439
 Iteration  2 RMS(Cart)=  0.01883649 RMS(Int)=  0.00073827
 Iteration  3 RMS(Cart)=  0.00067545 RMS(Int)=  0.00035094
 New curvilinear step failed, DQL= 1.70D-05 SP=-1.20D-02.
 ITry= 6 IFail=1 DXMaxC= 6.79D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10850703 RMS(Int)=  0.00620911
 Iteration  2 RMS(Cart)=  0.00839973 RMS(Int)=  0.00018683
 Iteration  3 RMS(Cart)=  0.00008969 RMS(Int)=  0.00016931
 New curvilinear step failed, DQL= 4.01D-07 SP=-6.01D-02.
 ITry= 7 IFail=1 DXMaxC= 5.25D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07621512 RMS(Int)=  0.00304463
 Iteration  2 RMS(Cart)=  0.00406625 RMS(Int)=  0.00004842
 Iteration  3 RMS(Cart)=  0.00001739 RMS(Int)=  0.00004651
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004651
 ITry= 8 IFail=0 DXMaxC= 3.69D-01 DCOld= 1.00D+10 DXMaxT= 2.82D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41445   0.00089   0.00000   0.00000   0.00000  -8.41445
    Y1        1.14108  -0.00015   0.00000   0.00000   0.00000   1.14108
    Z1        1.49737   0.00007   0.00000   0.00000   0.00000   1.49737
    X7       -2.79382  -0.00021   0.00000   0.00000   0.00000  -2.79382
    Y7        8.99110   0.00000   0.00000   0.00000   0.00000   8.99110
    Z7        3.25689   0.00061   0.00000   0.00000   0.00000   3.25689
   X14       10.67113  -0.00020   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00046   0.00000   0.00000   0.00000   1.10936
   Z14        4.16563   0.00014   0.00000   0.00000   0.00000   4.16563
   X47       -5.76900  -0.00055   0.00000   0.00000   0.00000  -5.76900
   Y47       -3.52320   0.00085   0.00000   0.00000   0.00000  -3.52320
   Z47        6.28748  -0.00059   0.00000   0.00000   0.00000   6.28748
    R1        2.94696  -0.00174  -0.00166   0.00747   0.00065   2.94760
    R2        2.07388  -0.00064  -0.00108   0.00636   0.00081   2.07470
    R3        2.07661  -0.00084  -0.00089   0.00596   0.00092   2.07754
    R4        2.07428  -0.00005  -0.00047   0.00429   0.00077   2.07504
    R5        2.92467  -0.00172  -0.00276   0.02153   0.00370   2.92837
    R6        2.07477  -0.00014  -0.00075   0.00680   0.00129   2.07607
    R7        2.07007   0.00028  -0.00017   0.00320   0.00079   2.07086
    R8        2.88457  -0.00089  -0.00140   0.00593   0.00033   2.88491
    R9        2.07192  -0.00019  -0.00020   0.00123   0.00017   2.07209
   R10        2.07804   0.00047   0.00026  -0.00086   0.00000   2.07804
   R11        2.51746  -0.00071  -0.00273   0.02894   0.00591   2.52336
   R12        2.43058  -0.00201   0.00021  -0.00712  -0.00193   2.42865
   R13        2.56782  -0.00287   0.01166  -0.22362  -0.05549   2.51233
   R14        3.58964   0.00003  -0.02348   0.27029   0.05763   3.64727
   R15        2.95770  -0.00047  -0.00049  -0.00114  -0.00085   2.95685
   R16        2.07209   0.00002   0.00026  -0.00258  -0.00054   2.07155
   R17        2.06908   0.00002  -0.00009   0.00119   0.00028   2.06936
   R18        2.07150   0.00016  -0.00018   0.00304   0.00076   2.07226
   R19        2.83744  -0.00033   0.00015  -0.00310  -0.00081   2.83663
   R20        2.06601   0.00044   0.00046  -0.00274  -0.00036   2.06565
   R21        2.07545   0.00031   0.00019  -0.00040   0.00007   2.07552
   R22        2.61650   0.00093   0.00067  -0.00562  -0.00105   2.61545
   R23        2.65322   0.00029   0.00009   0.00086   0.00035   2.65358
   R24        2.66361   0.00053  -0.00031   0.00309   0.00060   2.66421
   R25        2.04776  -0.00025  -0.00041   0.00131  -0.00002   2.04774
   R26        2.57983   0.00068   0.00045  -0.00188  -0.00012   2.57971
   R27        1.91326   0.00002   0.00001   0.00000   0.00001   1.91327
   R28        2.54001   0.00053   0.00083  -0.00744  -0.00141   2.53860
   R29        2.03506  -0.00001  -0.00005   0.00043   0.00008   2.03514
   R30        3.91464  -0.00029   0.00165  -0.01874  -0.00401   3.91063
   R31        2.95371  -0.00062  -0.00081   0.00493   0.00067   2.95438
   R32        2.06855   0.00030   0.00014   0.00019   0.00020   2.06874
   R33        2.06942  -0.00005  -0.00015   0.00160   0.00036   2.06978
   R34        2.06917   0.00005  -0.00008   0.00084   0.00015   2.06931
   R35        2.84755  -0.00083  -0.00078   0.00525   0.00080   2.84835
   R36        2.07456   0.00039   0.00029  -0.00118  -0.00006   2.07450
   R37        2.07366   0.00038   0.00020  -0.00033   0.00010   2.07377
   R38        2.61397   0.00088   0.00030   0.00009   0.00036   2.61433
   R39        2.65111   0.00021   0.00001   0.00041   0.00012   2.65123
   R40        2.65026   0.00071   0.00017   0.00109   0.00051   2.65077
   R41        2.03617   0.00003   0.00001   0.00019   0.00007   2.03624
   R42        2.59235   0.00038   0.00005   0.00020   0.00010   2.59245
   R43        1.91448   0.00022   0.00014  -0.00074  -0.00008   1.91439
   R44        2.53338   0.00073   0.00033  -0.00186  -0.00023   2.53316
   R45        2.03807  -0.00003  -0.00006   0.00057   0.00011   2.03818
   R46        3.89268   0.00006  -0.00001   0.00618   0.00185   3.89453
   R47        1.88367   0.00221   0.00202  -0.01711  -0.00310   1.88056
   R48        2.12694  -0.00042  -0.01225   0.15062   0.03289   2.15983
   R49        3.62552   0.00373   0.00205  -0.00861  -0.00057   3.62495
   R50        2.07345  -0.00030  -0.00030   0.00136   0.00009   2.07353
   R51        2.08007  -0.00089  -0.00114   0.00854   0.00143   2.08150
   R52        2.06969   0.00019  -0.00057   0.00561   0.00106   2.07075
   R53        2.91572  -0.00047   0.00096  -0.00910  -0.00167   2.91405
   R54        2.07290   0.00078   0.00071  -0.00637  -0.00120   2.07169
   R55        2.07723  -0.00093  -0.00151   0.01207   0.00211   2.07934
   R56        2.94755  -0.00049   0.00042  -0.00430  -0.00082   2.94674
   R57        2.07590  -0.00090  -0.00093   0.00612   0.00091   2.07681
   R58        2.07356  -0.00057  -0.00112   0.00876   0.00150   2.07506
   R59        2.86927  -0.00046  -0.00003  -0.00104  -0.00034   2.86894
   R60        2.41397  -0.00066   0.00093  -0.00957  -0.00192   2.41205
   R61        2.55785  -0.00300  -0.00227   0.01342   0.00176   2.55961
   R62        3.81526  -0.00077  -0.00708   0.06283   0.01177   3.82703
   R63        1.92011  -0.00055  -0.00064   0.00503   0.00086   1.92098
   R64        1.91158   0.00017   0.00007  -0.00034  -0.00003   1.91155
    A1        1.93635  -0.00026   0.00061  -0.01349  -0.00345   1.93290
    A2        1.94830  -0.00044  -0.00064   0.00360   0.00041   1.94871
    A3        1.95127  -0.00011   0.00026  -0.00307  -0.00065   1.95062
    A4        1.87318   0.00030  -0.00111   0.01454   0.00325   1.87643
    A5        1.87813   0.00017   0.00072  -0.00487  -0.00070   1.87743
    A6        1.87283   0.00040   0.00012   0.00423   0.00141   1.87424
    A7        1.97265   0.00039  -0.00022   0.00380   0.00089   1.97354
    A8        1.91707  -0.00008   0.00043  -0.00516  -0.00108   1.91599
    A9        1.92358  -0.00018  -0.00192   0.01725   0.00323   1.92681
   A10        1.89350  -0.00035   0.00041  -0.00998  -0.00257   1.89093
   A11        1.88473   0.00015   0.00010   0.00499   0.00160   1.88633
   A12        1.86906   0.00004   0.00130  -0.01201  -0.00230   1.86675
   A13        1.98654   0.00044  -0.00142   0.01258   0.00221   1.98875
   A14        1.94224  -0.00007   0.00051  -0.00454  -0.00081   1.94143
   A15        1.91758  -0.00062  -0.00010  -0.00779  -0.00240   1.91518
   A16        1.88239  -0.00011  -0.00103   0.00922   0.00177   1.88416
   A17        1.86544   0.00008   0.00109  -0.00867  -0.00145   1.86399
   A18        1.86410   0.00030   0.00110  -0.00157   0.00061   1.86471
   A19        2.04684  -0.00076   0.00143  -0.02184  -0.00517   2.04167
   A20        2.10406   0.00006  -0.00146   0.02352   0.00564   2.10970
   A21        2.13227   0.00070   0.00003  -0.00171  -0.00049   2.13178
   A22        1.85873   0.00032  -0.00120   0.02579   0.00645   1.86519
   A23        1.80454   0.00011   0.00344  -0.04768  -0.01087   1.79367
   A24        1.95365  -0.00035   0.00040  -0.01030  -0.00267   1.95098
   A25        1.93144  -0.00004   0.00061  -0.00727  -0.00157   1.92987
   A26        1.94541   0.00042   0.00037   0.00098   0.00066   1.94606
   A27        1.86921   0.00019  -0.00053   0.00868   0.00209   1.87130
   A28        1.88791  -0.00002  -0.00114   0.01258   0.00264   1.89054
   A29        1.87259  -0.00020   0.00021  -0.00378  -0.00095   1.87164
   A30        1.96635   0.00012   0.00251  -0.02684  -0.00562   1.96073
   A31        1.92762   0.00013  -0.00057   0.00685   0.00148   1.92911
   A32        1.91425  -0.00005   0.00015  -0.00314  -0.00075   1.91350
   A33        1.88703  -0.00006  -0.00192   0.02087   0.00436   1.89139
   A34        1.91361  -0.00010  -0.00111   0.01019   0.00197   1.91557
   A35        1.85128  -0.00005   0.00080  -0.00631  -0.00109   1.85019
   A36        2.32044   0.00004  -0.00190   0.01665   0.00309   2.32353
   A37        2.12472   0.00020   0.00233  -0.01934  -0.00345   2.12126
   A38        1.83722  -0.00023  -0.00028   0.00033  -0.00016   1.83705
   A39        1.90255   0.00035   0.00042  -0.00078   0.00018   1.90273
   A40        2.26489  -0.00057   0.00001  -0.00325  -0.00096   2.26393
   A41        2.11468   0.00023  -0.00043   0.00424   0.00084   2.11552
   A42        1.90368   0.00000   0.00012  -0.00104  -0.00020   1.90349
   A43        2.18558  -0.00012   0.00000  -0.00106  -0.00031   2.18527
   A44        2.19390   0.00011  -0.00012   0.00204   0.00049   2.19439
   A45        1.91226   0.00032  -0.00004   0.00134   0.00035   1.91261
   A46        2.16694   0.00003   0.00021  -0.00095  -0.00006   2.16688
   A47        2.20374  -0.00034  -0.00012  -0.00107  -0.00043   2.20331
   A48        1.86905  -0.00044  -0.00025   0.00021  -0.00016   1.86889
   A49        2.17182   0.00072   0.00325  -0.03643  -0.00771   2.16411
   A50        2.24225  -0.00028  -0.00300   0.03594   0.00783   2.25008
   A51        1.95560  -0.00027  -0.00013  -0.00187  -0.00070   1.95491
   A52        1.94240   0.00002  -0.00030   0.00393   0.00087   1.94327
   A53        1.93380  -0.00006   0.00019  -0.00286  -0.00065   1.93314
   A54        1.87902   0.00015  -0.00014   0.00305   0.00076   1.87978
   A55        1.87481   0.00012  -0.00001   0.00039   0.00013   1.87493
   A56        1.87466   0.00006   0.00041  -0.00264  -0.00038   1.87427
   A57        1.97245  -0.00049  -0.00078   0.00636   0.00114   1.97359
   A58        1.90993   0.00019   0.00010   0.00002   0.00012   1.91005
   A59        1.91550   0.00023   0.00016  -0.00103  -0.00018   1.91532
   A60        1.90714   0.00012  -0.00050   0.00450   0.00085   1.90799
   A61        1.90488   0.00010  -0.00010   0.00011  -0.00007   1.90481
   A62        1.84991  -0.00012   0.00124  -0.01106  -0.00207   1.84783
   A63        2.28547   0.00008  -0.00040   0.00652   0.00160   2.28707
   A64        2.17252  -0.00032   0.00018  -0.00552  -0.00151   2.17101
   A65        1.82491   0.00024   0.00023  -0.00121  -0.00013   1.82477
   A66        1.91791  -0.00005  -0.00008   0.00044   0.00004   1.91794
   A67        2.23979  -0.00007  -0.00065   0.00573   0.00107   2.24085
   A68        2.12515   0.00013   0.00072  -0.00567  -0.00098   2.12417
   A69        1.90711  -0.00027  -0.00024   0.00067  -0.00004   1.90707
   A70        2.19080  -0.00001  -0.00017   0.00147   0.00027   2.19107
   A71        2.18525   0.00028   0.00041  -0.00222  -0.00025   2.18499
   A72        1.90901   0.00050   0.00030   0.00008   0.00033   1.90934
   A73        2.17426  -0.00020   0.00022  -0.00304  -0.00069   2.17357
   A74        2.19978  -0.00031  -0.00051   0.00283   0.00034   2.20012
   A75        1.86567  -0.00043  -0.00021  -0.00012  -0.00024   1.86543
   A76        2.08744   0.00048  -0.00093   0.01550   0.00376   2.09120
   A77        2.30307  -0.00009   0.00054  -0.01096  -0.00279   2.30029
   A78        1.65945   0.00128   0.00730  -0.06436  -0.01199   1.64745
   A79        2.04958   0.00018   0.00786  -0.08928  -0.01904   2.03055
   A80        1.99788  -0.00158   0.00099  -0.03077  -0.00830   1.98958
   A81        2.28762  -0.00216  -0.00126  -0.00604  -0.00318   2.28443
   A82        2.72104  -0.00008  -0.01240   0.14608   0.03140   2.75244
   A83        1.89272  -0.00015   0.00101  -0.01235  -0.00268   1.89003
   A84        1.87774   0.00012  -0.00060   0.00616   0.00128   1.87903
   A85        1.95651  -0.00022  -0.00234   0.02154   0.00409   1.96060
   A86        1.87115   0.00007   0.00021  -0.00093  -0.00004   1.87111
   A87        1.93815   0.00021  -0.00100   0.00938   0.00178   1.93993
   A88        1.92448  -0.00001   0.00282  -0.02469  -0.00460   1.91989
   A89        1.90726   0.00008   0.00317  -0.03060  -0.00606   1.90120
   A90        1.91676   0.00097   0.00104  -0.00731  -0.00114   1.91562
   A91        1.99348  -0.00135  -0.00713   0.07061   0.01415   2.00763
   A92        1.87205  -0.00055  -0.00105   0.00734   0.00115   1.87320
   A93        1.85333   0.00138   0.00513  -0.03955  -0.00678   1.84655
   A94        1.91626  -0.00050  -0.00075  -0.00498  -0.00225   1.91401
   A95        1.91007   0.00023  -0.00510   0.04245   0.00767   1.91774
   A96        1.90301   0.00050   0.00500  -0.04239  -0.00772   1.89529
   A97        1.97582  -0.00158  -0.00126   0.00452   0.00012   1.97595
   A98        1.88111  -0.00009   0.00064  -0.00429  -0.00068   1.88043
   A99        1.92336   0.00051  -0.00201   0.01893   0.00373   1.92709
   A100       1.86768   0.00050   0.00295  -0.02225  -0.00371   1.86396
   A101       2.12443   0.00072   0.00356  -0.02775  -0.00451   2.11992
   A102       2.07356  -0.00062  -0.00242   0.01702   0.00288   2.07644
   A103       2.08433  -0.00001  -0.00114   0.00874   0.00168   2.08601
   A104       2.81168   0.00130  -0.02065   0.26036   0.05736   2.86904
   A105       2.08222   0.00025   0.00166  -0.01632  -0.00314   2.07908
   A106       2.12708  -0.00039   0.00037  -0.00847  -0.00208   2.12501
   A107       2.07186   0.00006  -0.00303   0.02586   0.00483   2.07669
   A108       1.75279   0.00031   0.00336  -0.03247  -0.00639   1.74640
   A109       1.91194  -0.00005  -0.00643   0.06176   0.01210   1.92404
   A110       2.04765  -0.00118   0.00455  -0.05065  -0.01067   2.03697
   A111       2.19332  -0.00015   0.00074  -0.00260  -0.00002   2.19330
   A112       1.81443   0.00018  -0.00066   0.01642   0.00440   1.81883
   A113       1.76199   0.00065  -0.00052  -0.00314  -0.00156   1.76043
    D1       -0.19893  -0.00015   0.02341  -0.41404  -0.10084  -0.29977
    D2        1.91832  -0.00039   0.02410  -0.42794  -0.10431   1.81402
    D3       -2.30959  -0.00049   0.02480  -0.43539  -0.10584  -2.41543
    D4       -2.28732  -0.00006   0.02483  -0.42575  -0.10289  -2.39021
    D5       -0.17007  -0.00030   0.02552  -0.43965  -0.10636  -0.27643
    D6        1.88520  -0.00040   0.02622  -0.44710  -0.10789   1.77732
    D7        1.89773  -0.00019   0.02493  -0.43153  -0.10452   1.79321
    D8       -2.26820  -0.00042   0.02562  -0.44544  -0.10799  -2.37619
    D9       -0.21293  -0.00052   0.02632  -0.45288  -0.10952  -0.32245
   D10       -1.11693  -0.00018  -0.00495   0.05282   0.01094  -1.10598
   D11        1.01437  -0.00005  -0.00696   0.07077   0.01429   1.02867
   D12        3.07523  -0.00012  -0.00533   0.06109   0.01304   3.08827
   D13        3.03574  -0.00009  -0.00565   0.06396   0.01356   3.04930
   D14       -1.11615   0.00003  -0.00766   0.08192   0.01691  -1.09924
   D15        0.94471  -0.00003  -0.00603   0.07223   0.01565   0.96037
   D16        1.01564  -0.00004  -0.00746   0.08067   0.01676   1.03240
   D17       -3.13625   0.00008  -0.00946   0.09862   0.02011  -3.11614
   D18       -1.07539   0.00002  -0.00784   0.08894   0.01886  -1.05653
   D19       -0.66149  -0.00026   0.02382  -0.29713  -0.06531  -0.72680
   D20        2.48546   0.00026   0.02467  -0.28958  -0.06224   2.42322
   D21       -2.82550  -0.00038   0.02488  -0.30682  -0.06712  -2.89262
   D22        0.32146   0.00014   0.02573  -0.29926  -0.06406   0.25740
   D23        1.45877  -0.00071   0.02357  -0.30517  -0.06797   1.39081
   D24       -1.67746  -0.00020   0.02442  -0.29761  -0.06490  -1.74236
   D25       -3.09339   0.00082   0.00022   0.01594   0.00495  -3.08844
   D26        0.04275   0.00030  -0.00065   0.00834   0.00186   0.04461
   D27        3.10313  -0.00085   0.00318  -0.05482  -0.01313   3.08999
   D28       -0.03283  -0.00030   0.00407  -0.04683  -0.00989  -0.04273
   D29       -0.50433   0.00009  -0.00632   0.09490   0.02212  -0.48221
   D30        0.27818  -0.00070  -0.00313   0.02035   0.00280   0.28098
   D31       -0.21918  -0.00054   0.03073  -0.60432  -0.15055  -0.36973
   D32        1.89301  -0.00044   0.02957  -0.59110  -0.14776   1.74524
   D33       -2.35589  -0.00045   0.03030  -0.59664  -0.14868  -2.50457
   D34       -2.30279  -0.00052   0.03072  -0.60359  -0.15037  -2.45316
   D35       -0.19060  -0.00042   0.02956  -0.59037  -0.14759  -0.33819
   D36        1.84369  -0.00043   0.03029  -0.59591  -0.14850   1.69519
   D37        1.89794  -0.00052   0.02981  -0.59467  -0.14857   1.74938
   D38       -2.27306  -0.00042   0.02865  -0.58145  -0.14578  -2.41884
   D39       -0.23877  -0.00043   0.02938  -0.58699  -0.14669  -0.38546
   D40        2.11981   0.00025   0.01680  -0.16908  -0.03397   2.08585
   D41       -0.97163   0.00017   0.00916  -0.09594  -0.01964  -0.99127
   D42       -0.01539   0.00005   0.01726  -0.17489  -0.03522  -0.05061
   D43       -3.10683  -0.00003   0.00962  -0.10174  -0.02089  -3.12772
   D44       -2.02630   0.00019   0.01792  -0.18425  -0.03737  -2.06367
   D45        1.16545   0.00011   0.01028  -0.11110  -0.02305   1.14240
   D46       -3.09406   0.00031  -0.00408   0.04947   0.01077  -3.08329
   D47        0.09764   0.00002  -0.00410   0.04441   0.00920   0.10684
   D48        0.00332   0.00039   0.00267  -0.01553  -0.00197   0.00135
   D49       -3.08816   0.00010   0.00265  -0.02059  -0.00354  -3.09171
   D50        3.10180  -0.00019   0.00436  -0.04580  -0.00942   3.09238
   D51       -0.04640  -0.00004   0.00542  -0.05429  -0.01090  -0.05729
   D52       -0.00175  -0.00025  -0.00142   0.00908   0.00130  -0.00045
   D53        3.13324  -0.00011  -0.00036   0.00059  -0.00018   3.13306
   D54       -0.00374  -0.00039  -0.00298   0.01655   0.00196  -0.00178
   D55        3.12670  -0.00026   0.00123  -0.00795  -0.00123   3.12547
   D56        3.09285  -0.00015  -0.00295   0.02086   0.00331   3.09616
   D57       -0.05990  -0.00003   0.00126  -0.00364   0.00012  -0.05977
   D58       -0.00056   0.00002  -0.00042   0.00106  -0.00011  -0.00066
   D59        3.11879   0.00007   0.00290  -0.03057  -0.00627   3.11252
   D60       -3.13550  -0.00013  -0.00148   0.00961   0.00138  -3.13412
   D61       -0.01616  -0.00008   0.00184  -0.02202  -0.00478  -0.02094
   D62        0.00260   0.00022   0.00206  -0.01066  -0.00112   0.00148
   D63       -3.12724   0.00008  -0.00233   0.01577   0.00241  -3.12483
   D64       -3.11616   0.00016  -0.00135   0.02179   0.00519  -3.11096
   D65        0.03719   0.00002  -0.00573   0.04823   0.00873   0.04592
   D66        2.85931   0.00023  -0.00222   0.01424   0.00205   2.86136
   D67        0.52084   0.00023  -0.00151   0.00224  -0.00087   0.51997
   D68       -1.47283   0.00017   0.00112  -0.00708  -0.00092  -1.47374
   D69       -0.29590   0.00038   0.00289  -0.01605  -0.00195  -0.29785
   D70       -2.63438   0.00039   0.00360  -0.02805  -0.00487  -2.63925
   D71        1.65515   0.00032   0.00623  -0.03737  -0.00492   1.65023
   D72       -0.09513  -0.00025   0.01337  -0.27374  -0.06872  -0.16384
   D73       -2.22459  -0.00021   0.01447  -0.28386  -0.07068  -2.29527
   D74        2.03548  -0.00030   0.01282  -0.26997  -0.06815   1.96733
   D75        2.00982  -0.00023   0.01290  -0.26838  -0.06762   1.94220
   D76       -0.11965  -0.00019   0.01399  -0.27850  -0.06958  -0.18923
   D77       -2.14276  -0.00028   0.01234  -0.26460  -0.06705  -2.20982
   D78       -2.18872  -0.00019   0.01334  -0.27102  -0.06796  -2.25669
   D79        1.96499  -0.00014   0.01443  -0.28114  -0.06993   1.89507
   D80       -0.05812  -0.00024   0.01279  -0.26724  -0.06740  -0.12552
   D81       -0.52017  -0.00005  -0.00108  -0.00148  -0.00155  -0.52172
   D82        2.59186  -0.00007  -0.00032  -0.01244  -0.00409   2.58777
   D83        1.61086  -0.00005  -0.00183   0.00610   0.00000   1.61086
   D84       -1.56030  -0.00007  -0.00107  -0.00485  -0.00254  -1.56283
   D85       -2.65672  -0.00007  -0.00068  -0.00456  -0.00205  -2.65877
   D86        0.45531  -0.00009   0.00008  -0.01552  -0.00459   0.45072
   D87        3.09874  -0.00022   0.00059  -0.01744  -0.00467   3.09407
   D88       -0.07096   0.00007  -0.00006   0.00304   0.00085  -0.07011
   D89       -0.01767  -0.00019  -0.00006  -0.00803  -0.00249  -0.02016
   D90        3.09581   0.00009  -0.00070   0.01246   0.00304   3.09886
   D91       -3.10599   0.00016  -0.00058   0.01593   0.00422  -3.10176
   D92        0.02803   0.00006   0.00006   0.00379   0.00120   0.02923
   D93        0.01254   0.00015   0.00000   0.00752   0.00228   0.01482
   D94       -3.13663   0.00005   0.00064  -0.00462  -0.00075  -3.13738
   D95        0.01657   0.00016   0.00009   0.00570   0.00181   0.01838
   D96       -2.90624   0.00032   0.00231  -0.00999  -0.00065  -2.90688
   D97       -3.09909  -0.00010   0.00071  -0.01341  -0.00332  -3.10241
   D98        0.26129   0.00006   0.00293  -0.02910  -0.00578   0.25551
   D99       -0.00271  -0.00005   0.00006  -0.00431  -0.00125  -0.00396
   D100       3.12218  -0.00005   0.00088  -0.01251  -0.00289   3.11929
   D101      -3.13676   0.00005  -0.00058   0.00777   0.00176  -3.13500
   D102      -0.01187   0.00005   0.00025  -0.00044   0.00012  -0.01175
   D103      -0.00828  -0.00007  -0.00009  -0.00078  -0.00032  -0.00860
   D104       2.87674  -0.00016  -0.00299   0.02263   0.00378   2.88052
   D105      -3.13286  -0.00007  -0.00094   0.00764   0.00136  -3.13150
   D106      -0.24784  -0.00016  -0.00384   0.03105   0.00546  -0.24238
   D107       1.02083  -0.00061  -0.00343   0.02484   0.00396   1.02478
   D108      -3.10822  -0.00048  -0.00871   0.07844   0.01477  -3.09345
   D109      -1.10461   0.00049  -0.00959   0.08742   0.01661  -1.08800
   D110      -1.83774  -0.00040  -0.00036   0.00147   0.00005  -1.83769
   D111       0.31640  -0.00026  -0.00564   0.05507   0.01086   0.32726
   D112       2.32001   0.00070  -0.00651   0.06405   0.01270   2.33271
   D113      -0.38012   0.00078  -0.00610   0.08649   0.01975  -0.36037
   D114       1.73130  -0.00020   0.00411  -0.02992  -0.00518   1.72612
   D115       0.66905  -0.00023   0.00802  -0.11616  -0.02689   0.64215
   D116      -1.48246  -0.00057  -0.00650   0.03963   0.00542  -1.47704
   D117      -2.25733  -0.00053  -0.00375   0.02671   0.00432  -2.25302
   D118       1.94157  -0.00082  -0.00273   0.01346   0.00134   1.94291
   D119      -0.08634  -0.00156  -0.00178  -0.00451  -0.00322  -0.08956
   D120      -0.33342   0.00013   0.01260  -0.14043  -0.02946  -0.36289
   D121      -2.41770  -0.00016   0.01362  -0.15368  -0.03244  -2.45014
   D122       1.83757  -0.00090   0.01457  -0.17165  -0.03700   1.80057
   D123       3.02414  -0.00011   0.00552   0.01445   0.00987   3.03401
   D124       0.97511  -0.00006   0.00429   0.02779   0.01266   0.98777
   D125      -1.18626   0.00082   0.00956  -0.01184   0.00603  -1.18022
   D126      -1.13888  -0.00032   0.00449   0.02032   0.01056  -1.12832
   D127       3.09527  -0.00027   0.00326   0.03365   0.01335   3.10863
   D128       0.93391   0.00062   0.00853  -0.00598   0.00672   0.94063
   D129       0.93257  -0.00010   0.00593   0.00927   0.00869   0.94126
   D130      -1.11646  -0.00005   0.00470   0.02260   0.01149  -1.10497
   D131       3.00536   0.00083   0.00997  -0.01703   0.00486   3.01022
   D132      -1.01542   0.00017   0.01569  -0.07830  -0.00781  -1.02323
   D133      -3.06907  -0.00015   0.01505  -0.07296  -0.00688  -3.07595
   D134       1.13741  -0.00011   0.00863  -0.01894   0.00291   1.14032
   D135       1.08769   0.00041   0.01878  -0.10149  -0.01164   1.07605
   D136      -0.96596   0.00010   0.01813  -0.09615  -0.01071  -0.97667
   D137      -3.04267   0.00013   0.01172  -0.04212  -0.00092  -3.04359
   D138       3.10613   0.00026   0.01994  -0.11665  -0.01502   3.09111
   D139       1.05249  -0.00005   0.01930  -0.11131  -0.01409   1.03839
   D140      -1.02422  -0.00001   0.01289  -0.05729  -0.00430  -1.02853
   D141       1.46919  -0.00126  -0.00738  -0.00599  -0.00916   1.46003
   D142      -1.71726   0.00106   0.00961  -0.05749  -0.00767  -1.72492
   D143      -2.66851  -0.00170  -0.01625   0.06672   0.00378  -2.66473
   D144       0.42823   0.00061   0.00074   0.01522   0.00527   0.43350
   D145      -0.62779  -0.00125  -0.01490   0.05900   0.00283  -0.62496
   D146       2.46895   0.00107   0.00209   0.00751   0.00432   2.47327
   D147      -0.56978  -0.00036   0.03132  -0.34482  -0.07210  -0.64188
   D148       2.61693  -0.00268   0.01420  -0.29321  -0.07363   2.54330
   D149       3.08448  -0.00162  -0.01087   0.00804  -0.00856   3.07592
   D150       0.01215  -0.00020   0.00106  -0.01133  -0.00245   0.00971
   D151      -0.10091   0.00066   0.00560  -0.04321  -0.00727  -0.10818
   D152       3.10994   0.00209   0.01752  -0.06259  -0.00115   3.10879
   D153       0.18257  -0.00030  -0.01915   0.19055   0.03807   0.22064
   D154       2.09850  -0.00034  -0.01336   0.13887   0.02835   2.12686
   D155      -1.89294  -0.00010  -0.01310   0.14217   0.02965  -1.86329
         Item               Value     Threshold  Converged?
 Maximum Force            0.003743     0.000450     NO 
 RMS     Force            0.000628     0.000300     NO 
 Maximum Displacement     0.368522     0.001800     NO 
 RMS     Displacement     0.076949     0.001200     NO 
 Predicted change in Energy=-1.275429D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.452845    0.728438    0.688170
      2          6           0       -5.094543    0.658998   -0.731828
      3          6           0       -4.858636   -0.699444   -1.439161
      4          6           0       -3.389738   -1.003503   -1.722841
      5          8           0       -2.637255    0.005691   -2.168195
      6          8           0       -2.914493   -2.184378   -1.545696
      7          6           0       -1.594823    4.983976    1.519847
      8          6           0       -1.524983    4.472783    0.042661
      9          6           0       -0.596530    3.303639   -0.113250
     10          6           0       -0.780356    1.999646   -0.539126
     11          7           0        0.752102    3.380417    0.270298
     12          6           0        1.340483    2.163828    0.077209
     13          7           0        0.436771    1.299348   -0.413317
     14          6           0        5.683117    1.063265    1.759196
     15          6           0        6.032559    0.098940    0.579296
     16          6           0        4.826345   -0.309504   -0.227003
     17          6           0        3.500258   -0.462548    0.136300
     18          7           0        4.850238   -0.591859   -1.601059
     19          6           0        3.578140   -0.880087   -2.026156
     20          7           0        2.733448   -0.801758   -0.988239
     21          1           0       -4.214914   -0.277867    1.057064
     22          1           0       -5.130063    1.196367    1.416913
     23          1           0       -3.521132    1.309518    0.685909
     24          1           0       -6.177729    0.827303   -0.658910
     25          1           0       -4.690495    1.450789   -1.372690
     26          1           0       -5.268281   -1.529621   -0.851525
     27          1           0       -5.377994   -0.708470   -2.408400
     28          1           0       -1.274606    4.214670    2.232109
     29          1           0       -2.620831    5.262137    1.782690
     30          1           0       -0.969263    5.872417    1.667706
     31          1           0       -2.516677    4.174131   -0.306927
     32          1           0       -1.205270    5.291169   -0.616374
     33          1           0       -1.660580    1.525222   -0.956686
     34          1           0        1.211673    4.209742    0.625382
     35          1           0        2.380080    1.957821    0.268568
     36          1           0        4.647562    1.414728    1.708823
     37          1           0        5.821731    0.573238    2.728884
     38          1           0        6.330303    1.946440    1.743368
     39          1           0        6.525903   -0.798457    0.974780
     40          1           0        6.764547    0.575844   -0.084798
     41          1           0        3.059935   -0.371731    1.115555
     42          1           0        5.673548   -0.576442   -2.191144
     43          1           0        3.312068   -1.113524   -3.044981
     44          8           0       -0.531931   -1.192505   -2.300364
     45          1           0       -1.087400   -2.002579   -2.140484
     46          1           0       -1.428312   -0.491910   -2.409723
     47          6           0       -2.883573   -1.687560    3.173639
     48          1           0       -3.159082   -2.130997    2.208521
     49          1           0       -2.887751   -2.484477    3.934012
     50          1           0       -3.668583   -0.973851    3.447761
     51          6           0       -1.517146   -0.974711    3.122274
     52          1           0       -1.348018   -0.460820    4.075779
     53          1           0       -1.527357   -0.207343    2.333738
     54          6           0       -0.289433   -1.915289    2.923293
     55          1           0       -0.246601   -2.651317    3.738297
     56          1           0        0.626007   -1.310679    2.970014
     57          6           0       -0.284327   -2.615745    1.576374
     58          8           0        0.175745   -2.046029    0.530929
     59          7           0       -0.733351   -3.891264    1.498500
     60          1           0       -0.785197   -4.342856    0.589256
     61          1           0       -1.078718   -4.384611    2.311248
     62         30           0        0.677223   -0.698704   -0.895459
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1748674      0.1039480      0.0894491
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2936.7484281732 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19659 LenP2D=   73476.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.69D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999950   -0.009779    0.000178    0.002220 Ang=  -1.15 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.44877933     A.U. after   11 cycles
            NFock= 11  Conv=0.95D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19659 LenP2D=   73476.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.001017562   -0.001904124    0.000942409
      3        6           0.001056741    0.000360465    0.000178517
      4        6           0.000782101   -0.001390743    0.001626454
      5        8           0.001511636   -0.003009882    0.000038405
      6        8          -0.000851578    0.003618767   -0.000723850
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000001216   -0.000239557    0.001592405
      9        6           0.000083047    0.002226242    0.001146098
     10        6           0.000009625   -0.000739683   -0.001035036
     11        7           0.000346561    0.000431442   -0.000237586
     12        6           0.001138405    0.000358426   -0.000635193
     13        7          -0.001766165   -0.001781739    0.000611889
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000878590    0.000705032    0.000059490
     16        6           0.000999893    0.000156015    0.000998184
     17        6          -0.000312303   -0.000080393    0.000684609
     18        7           0.000423939    0.000154957   -0.000591770
     19        6           0.000485823    0.000338616   -0.000241040
     20        7          -0.001355385   -0.001065967    0.000583278
     21        1          -0.001166573    0.000756039    0.000005599
     22        1           0.000673037   -0.000051376   -0.001243559
     23        1           0.000316786   -0.000793388   -0.000470773
     24        1           0.000321642   -0.000988297    0.000083699
     25        1          -0.000217358    0.000795620    0.000451215
     26        1           0.000501194    0.000337530    0.000172935
     27        1          -0.000211622    0.001000657   -0.000393273
     28        1          -0.000679850   -0.000537894   -0.000134328
     29        1           0.000173840    0.001082670   -0.000535301
     30        1           0.000799196   -0.000402434    0.000563013
     31        1          -0.000474723   -0.001282820    0.000393523
     32        1          -0.000684218    0.000580996   -0.000351416
     33        1           0.000190519    0.000590375    0.000009029
     34        1          -0.000126687   -0.000015295    0.000097195
     35        1          -0.000089902   -0.000209478    0.000020684
     36        1          -0.000192339    0.000476652   -0.000662325
     37        1          -0.000512759   -0.000211400   -0.000168182
     38        1           0.000373410   -0.000324549    0.000192236
     39        1           0.000476832   -0.000201700    0.000261700
     40        1          -0.000163523    0.000344340   -0.000652997
     41        1           0.000179062    0.000171508    0.000125188
     42        1           0.000301295    0.000028178    0.000016102
     43        1          -0.000069781   -0.000224403    0.000132899
     44        8          -0.005947163    0.001905934   -0.003184472
     45        1           0.002199467   -0.005356433   -0.000413462
     46        1          -0.001431052    0.003850368    0.001083373
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000557958   -0.000044048    0.000305129
     49        1           0.000134085    0.000962960   -0.000962367
     50        1          -0.000106073   -0.000059804   -0.000440199
     51        6          -0.000288890    0.000240389    0.000181819
     52        1          -0.000307732    0.002207809    0.000441870
     53        1           0.000694866   -0.001225667    0.001083247
     54        6          -0.000261816    0.000079546   -0.000965795
     55        1          -0.001250360    0.000644621   -0.001082419
     56        1          -0.000638430   -0.001073355    0.000389488
     57        6           0.003837102   -0.005915340    0.000190970
     58        8           0.000190336    0.004335234    0.000858718
     59        7           0.000560684    0.004063156   -0.001003108
     60        1          -0.000777118    0.000129012    0.001040188
     61        1          -0.001205341    0.000252903   -0.000245983
     62       30           0.001812123   -0.000979242    0.001630941
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005947163 RMS     0.001265740

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003800518 RMS     0.000807810
 Search for a local minimum.
 Step number  14 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   13   14
 DE= -1.69D-03 DEPred=-1.28D-03 R= 1.33D+00
 TightC=F SS=  1.41D+00  RLast= 6.41D-01 DXNew= 4.7504D+00 1.9217D+00
 Trust test= 1.33D+00 RLast= 6.41D-01 DXMaxT set to 2.82D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---   -0.00302   0.00194   0.00250   0.00274   0.00320
     Eigenvalues ---    0.00346   0.00393   0.00409   0.00649   0.00756
     Eigenvalues ---    0.00780   0.00844   0.00920   0.01040   0.01123
     Eigenvalues ---    0.01285   0.01647   0.01664   0.01722   0.01981
     Eigenvalues ---    0.02034   0.02311   0.02325   0.02355   0.02392
     Eigenvalues ---    0.02461   0.02510   0.02538   0.02594   0.02687
     Eigenvalues ---    0.02722   0.02920   0.02983   0.03248   0.03490
     Eigenvalues ---    0.03582   0.03696   0.03818   0.04032   0.04262
     Eigenvalues ---    0.04590   0.04698   0.04762   0.05105   0.05236
     Eigenvalues ---    0.05286   0.05300   0.05350   0.05363   0.05394
     Eigenvalues ---    0.05405   0.05448   0.05502   0.05534   0.05543
     Eigenvalues ---    0.05722   0.06715   0.07181   0.07574   0.07772
     Eigenvalues ---    0.08354   0.08645   0.08851   0.09336   0.09400
     Eigenvalues ---    0.09525   0.09607   0.11345   0.11508   0.12300
     Eigenvalues ---    0.12445   0.12749   0.12848   0.12941   0.12969
     Eigenvalues ---    0.13523   0.14611   0.15305   0.15693   0.15917
     Eigenvalues ---    0.15980   0.15987   0.15994   0.15995   0.15997
     Eigenvalues ---    0.15999   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16014   0.16029
     Eigenvalues ---    0.16045   0.16232   0.16380   0.18221   0.19281
     Eigenvalues ---    0.19848   0.20425   0.21455   0.21566   0.22245
     Eigenvalues ---    0.22302   0.22694   0.22830   0.22865   0.23223
     Eigenvalues ---    0.23493   0.24066   0.24486   0.24604   0.24941
     Eigenvalues ---    0.25024   0.27754   0.28285   0.28357   0.28550
     Eigenvalues ---    0.28808   0.29160   0.29444   0.29727   0.32340
     Eigenvalues ---    0.32600   0.33254   0.35839   0.36541   0.37076
     Eigenvalues ---    0.37197   0.37214   0.37224   0.37225   0.37228
     Eigenvalues ---    0.37229   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37234   0.37238   0.37253   0.37337   0.38361
     Eigenvalues ---    0.42439   0.43510   0.44163   0.47050   0.47254
     Eigenvalues ---    0.47671   0.47686   0.47695   0.47929   0.50550
     Eigenvalues ---    0.50923   0.51692   0.58402   0.59636   0.59824
     Eigenvalues ---    0.61573   0.73776   0.76103   0.793281000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-6.33113473D-03 EMin=-3.02216499D-03
 Skip linear search -- no minimum in search direction.
 Iteration  1 RMS(Cart)=  0.14034297 RMS(Int)=  0.00875537
 Iteration  2 RMS(Cart)=  0.01146843 RMS(Int)=  0.00020516
 Iteration  3 RMS(Cart)=  0.00010851 RMS(Int)=  0.00018946
 Iteration  4 RMS(Cart)=  0.00000009 RMS(Int)=  0.00018946
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41445   0.00099   0.00000   0.00000   0.00000  -8.41445
    Y1        1.14108  -0.00009   0.00000   0.00000   0.00000   1.14108
    Z1        1.49737   0.00088   0.00000   0.00000   0.00000   1.49737
    X7       -2.79382  -0.00016   0.00000   0.00000   0.00000  -2.79382
    Y7        8.99110   0.00030   0.00000   0.00000   0.00000   8.99110
    Z7        3.25689   0.00144   0.00000   0.00000   0.00000   3.25689
   X14       10.67113  -0.00034   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00080   0.00000   0.00000   0.00000   1.10936
   Z14        4.16563   0.00019   0.00000   0.00000   0.00000   4.16563
   X47       -5.76900  -0.00031   0.00000   0.00000   0.00000  -5.76900
   Y47       -3.52320   0.00207   0.00000   0.00000   0.00000  -3.52320
   Z47        6.28748  -0.00070   0.00000   0.00000   0.00000   6.28748
    R1        2.94760  -0.00284   0.00000  -0.02377  -0.02408   2.92352
    R2        2.07470  -0.00090   0.00000  -0.00310  -0.00307   2.07163
    R3        2.07754  -0.00124   0.00000  -0.00545  -0.00522   2.07231
    R4        2.07504  -0.00013   0.00000  -0.00017  -0.00026   2.07478
    R5        2.92837  -0.00234   0.00000  -0.00774  -0.00790   2.92046
    R6        2.07607  -0.00050   0.00000  -0.00309  -0.00309   2.07297
    R7        2.07086   0.00022   0.00000   0.00097   0.00097   2.07183
    R8        2.88491  -0.00151   0.00000  -0.01061  -0.01077   2.87414
    R9        2.07209  -0.00037   0.00000  -0.00179  -0.00179   2.07030
   R10        2.07804   0.00045   0.00000   0.00047   0.00047   2.07852
   R11        2.52336  -0.00141   0.00000  -0.00376  -0.00382   2.51954
   R12        2.42865  -0.00290   0.00000  -0.00883  -0.00885   2.41980
   R13        2.51233  -0.00329   0.00000  -0.09379  -0.09390   2.41843
   R14        3.64727  -0.00014   0.00000   0.01606   0.01600   3.66327
   R15        2.95685  -0.00154   0.00000  -0.03317  -0.03293   2.92391
   R16        2.07155   0.00013   0.00000   0.00282   0.00272   2.07427
   R17        2.06936   0.00004   0.00000   0.00153   0.00153   2.07089
   R18        2.07226   0.00024   0.00000   0.00362   0.00359   2.07585
   R19        2.83663  -0.00045   0.00000  -0.00304  -0.00305   2.83357
   R20        2.06565   0.00060   0.00000   0.00426   0.00426   2.06991
   R21        2.07552   0.00040   0.00000   0.00371   0.00371   2.07923
   R22        2.61545   0.00111   0.00000   0.00256   0.00263   2.61808
   R23        2.65358   0.00031   0.00000   0.00119   0.00116   2.65473
   R24        2.66421   0.00040   0.00000  -0.00189  -0.00187   2.66233
   R25        2.04774  -0.00040   0.00000  -0.00249  -0.00249   2.04525
   R26        2.57971   0.00068   0.00000   0.00307   0.00302   2.58273
   R27        1.91327  -0.00004   0.00000  -0.00031  -0.00031   1.91296
   R28        2.53860   0.00088   0.00000   0.00526   0.00526   2.54386
   R29        2.03514  -0.00003   0.00000  -0.00027  -0.00027   2.03487
   R30        3.91063  -0.00013   0.00000   0.01070   0.01071   3.92135
   R31        2.95438  -0.00116   0.00000  -0.01002  -0.01010   2.94428
   R32        2.06874   0.00040   0.00000   0.00288   0.00284   2.07158
   R33        2.06978  -0.00010   0.00000   0.00019   0.00029   2.07007
   R34        2.06931  -0.00002   0.00000  -0.00030  -0.00031   2.06900
   R35        2.84835  -0.00109   0.00000  -0.00263  -0.00269   2.84566
   R36        2.07450   0.00046   0.00000   0.00255   0.00255   2.07705
   R37        2.07377   0.00041   0.00000   0.00184   0.00184   2.07561
   R38        2.61433   0.00085   0.00000   0.00345   0.00348   2.61781
   R39        2.65123   0.00022   0.00000   0.00047   0.00040   2.65163
   R40        2.65077   0.00075   0.00000   0.00461   0.00461   2.65539
   R41        2.03624   0.00005   0.00000   0.00063   0.00063   2.03687
   R42        2.59245   0.00028   0.00000   0.00033   0.00027   2.59272
   R43        1.91439   0.00024   0.00000   0.00073   0.00073   1.91512
   R44        2.53316   0.00087   0.00000   0.00230   0.00233   2.53549
   R45        2.03818  -0.00006   0.00000  -0.00008  -0.00008   2.03811
   R46        3.89453   0.00014   0.00000   0.01215   0.01214   3.90667
   R47        1.88056   0.00209   0.00000  -0.00105  -0.00105   1.87951
   R48        2.15983   0.00006   0.00000   0.04405   0.04397   2.20380
   R49        3.62495   0.00374   0.00000   0.01736   0.01746   3.64241
   R50        2.07353  -0.00038   0.00000  -0.00181  -0.00166   2.07187
   R51        2.08150  -0.00137   0.00000  -0.00748  -0.00757   2.07393
   R52        2.07075  -0.00007   0.00000  -0.00235  -0.00250   2.06825
   R53        2.91405  -0.00029   0.00000   0.00276   0.00294   2.91699
   R54        2.07169   0.00137   0.00000   0.00797   0.00797   2.07966
   R55        2.07934  -0.00160   0.00000  -0.00920  -0.00920   2.07014
   R56        2.94674  -0.00063   0.00000   0.00238   0.00251   2.94925
   R57        2.07681  -0.00122   0.00000  -0.00490  -0.00490   2.07191
   R58        2.07506  -0.00107   0.00000  -0.00666  -0.00666   2.06840
   R59        2.86894  -0.00045   0.00000  -0.00250  -0.00233   2.86660
   R60        2.41205  -0.00002   0.00000   0.00351   0.00369   2.41573
   R61        2.55961  -0.00360   0.00000  -0.00862  -0.00862   2.55099
   R62        3.82703  -0.00174   0.00000  -0.04629  -0.04615   3.78088
   R63        1.92098  -0.00096   0.00000  -0.00245  -0.00245   1.91853
   R64        1.91155   0.00015   0.00000   0.00136   0.00136   1.91291
    A1        1.93290  -0.00001   0.00000   0.00047   0.00054   1.93344
    A2        1.94871  -0.00061   0.00000  -0.00727  -0.00731   1.94140
    A3        1.95062  -0.00023   0.00000  -0.00281  -0.00265   1.94797
    A4        1.87643   0.00014   0.00000  -0.00509  -0.00528   1.87115
    A5        1.87743   0.00024   0.00000   0.00580   0.00584   1.88327
    A6        1.87424   0.00053   0.00000   0.00948   0.00939   1.88363
    A7        1.97354   0.00042   0.00000  -0.00083  -0.00112   1.97241
    A8        1.91599  -0.00019   0.00000  -0.00275  -0.00259   1.91340
    A9        1.92681  -0.00030   0.00000  -0.01163  -0.01169   1.91512
   A10        1.89093  -0.00020   0.00000   0.01434   0.01441   1.90533
   A11        1.88633   0.00011   0.00000  -0.00234  -0.00232   1.88401
   A12        1.86675   0.00016   0.00000   0.00395   0.00389   1.87064
   A13        1.98875   0.00009   0.00000  -0.01412  -0.01459   1.97416
   A14        1.94143  -0.00003   0.00000  -0.00324  -0.00309   1.93834
   A15        1.91518  -0.00067   0.00000  -0.00118  -0.00112   1.91406
   A16        1.88416   0.00001   0.00000   0.00233   0.00232   1.88648
   A17        1.86399   0.00020   0.00000   0.00555   0.00571   1.86970
   A18        1.86471   0.00044   0.00000   0.01274   0.01267   1.87738
   A19        2.04167  -0.00095   0.00000  -0.01211  -0.01235   2.02932
   A20        2.10970   0.00034   0.00000   0.01596   0.01605   2.12575
   A21        2.13178   0.00060   0.00000  -0.00373  -0.00370   2.12808
   A22        1.86519   0.00069   0.00000   0.01953   0.01960   1.88479
   A23        1.79367   0.00049   0.00000   0.00340   0.00320   1.79687
   A24        1.95098  -0.00049   0.00000  -0.00625  -0.00628   1.94470
   A25        1.92987  -0.00023   0.00000  -0.00961  -0.00969   1.92019
   A26        1.94606   0.00050   0.00000   0.00434   0.00429   1.95035
   A27        1.87130   0.00039   0.00000   0.01203   0.01208   1.88338
   A28        1.89054  -0.00003   0.00000  -0.00195  -0.00186   1.88868
   A29        1.87164  -0.00012   0.00000   0.00218   0.00221   1.87385
   A30        1.96073  -0.00010   0.00000  -0.01209  -0.01228   1.94845
   A31        1.92911   0.00004   0.00000  -0.00919  -0.00923   1.91988
   A32        1.91350  -0.00010   0.00000  -0.00257  -0.00246   1.91105
   A33        1.89139  -0.00001   0.00000  -0.00042  -0.00055   1.89084
   A34        1.91557   0.00004   0.00000   0.01273   0.01275   1.92832
   A35        1.85019   0.00013   0.00000   0.01317   0.01312   1.86331
   A36        2.32353  -0.00047   0.00000  -0.01778  -0.01768   2.30584
   A37        2.12126   0.00062   0.00000   0.01661   0.01647   2.13773
   A38        1.83705  -0.00014   0.00000   0.00105   0.00109   1.83814
   A39        1.90273   0.00027   0.00000   0.00130   0.00124   1.90397
   A40        2.26393  -0.00056   0.00000  -0.00403  -0.00400   2.25993
   A41        2.11552   0.00031   0.00000   0.00287   0.00290   2.11842
   A42        1.90349   0.00000   0.00000  -0.00202  -0.00206   1.90143
   A43        2.18527  -0.00008   0.00000   0.00131   0.00123   2.18650
   A44        2.19439   0.00009   0.00000   0.00087   0.00078   2.19517
   A45        1.91261   0.00024   0.00000   0.00100   0.00104   1.91365
   A46        2.16688   0.00009   0.00000   0.00121   0.00115   2.16802
   A47        2.20331  -0.00033   0.00000  -0.00182  -0.00189   2.20142
   A48        1.86889  -0.00036   0.00000  -0.00134  -0.00135   1.86754
   A49        2.16411   0.00121   0.00000   0.01156   0.01181   2.17592
   A50        2.25008  -0.00085   0.00000  -0.01015  -0.01041   2.23967
   A51        1.95491  -0.00043   0.00000  -0.00752  -0.00748   1.94743
   A52        1.94327  -0.00002   0.00000   0.00156   0.00153   1.94480
   A53        1.93314  -0.00012   0.00000  -0.00228  -0.00226   1.93089
   A54        1.87978   0.00026   0.00000   0.00491   0.00488   1.88465
   A55        1.87493   0.00021   0.00000   0.00121   0.00123   1.87616
   A56        1.87427   0.00014   0.00000   0.00269   0.00263   1.87690
   A57        1.97359  -0.00067   0.00000  -0.00227  -0.00238   1.97122
   A58        1.91005   0.00013   0.00000  -0.00571  -0.00563   1.90442
   A59        1.91532   0.00028   0.00000   0.00327   0.00324   1.91856
   A60        1.90799   0.00015   0.00000  -0.00246  -0.00246   1.90553
   A61        1.90481   0.00016   0.00000   0.00394   0.00397   1.90878
   A62        1.84783  -0.00001   0.00000   0.00361   0.00361   1.85144
   A63        2.28707  -0.00008   0.00000   0.00187   0.00193   2.28900
   A64        2.17101  -0.00026   0.00000  -0.00237  -0.00245   2.16856
   A65        1.82477   0.00035   0.00000   0.00037   0.00037   1.82514
   A66        1.91794  -0.00016   0.00000  -0.00020  -0.00028   1.91766
   A67        2.24085  -0.00016   0.00000  -0.00563  -0.00560   2.23525
   A68        2.12417   0.00033   0.00000   0.00567   0.00569   2.12985
   A69        1.90707  -0.00028   0.00000   0.00020   0.00014   1.90722
   A70        2.19107  -0.00003   0.00000  -0.00241  -0.00241   2.18866
   A71        2.18499   0.00032   0.00000   0.00232   0.00232   2.18731
   A72        1.90934   0.00047   0.00000   0.00192   0.00196   1.91129
   A73        2.17357  -0.00012   0.00000   0.00193   0.00190   2.17548
   A74        2.20012  -0.00035   0.00000  -0.00375  -0.00378   2.19634
   A75        1.86543  -0.00038   0.00000  -0.00192  -0.00197   1.86345
   A76        2.09120   0.00062   0.00000   0.01187   0.01183   2.10303
   A77        2.30029  -0.00029   0.00000  -0.01506  -0.01524   2.28505
   A78        1.64745   0.00159   0.00000   0.03383   0.03341   1.68086
   A79        2.03055   0.00040   0.00000   0.02392   0.02385   2.05439
   A80        1.98958  -0.00144   0.00000  -0.00479  -0.00507   1.98452
   A81        2.28443  -0.00264   0.00000  -0.04097  -0.04094   2.24349
   A82        2.75244  -0.00075   0.00000  -0.02142  -0.02125   2.73119
   A83        1.89003   0.00013   0.00000   0.01015   0.01002   1.90006
   A84        1.87903   0.00009   0.00000  -0.00737  -0.00729   1.87173
   A85        1.96060  -0.00064   0.00000  -0.01716  -0.01731   1.94329
   A86        1.87111   0.00006   0.00000   0.00609   0.00624   1.87735
   A87        1.93993   0.00000   0.00000  -0.00705  -0.00711   1.93282
   A88        1.91989   0.00039   0.00000   0.01626   0.01632   1.93620
   A89        1.90120   0.00080   0.00000   0.02318   0.02360   1.92480
   A90        1.91562   0.00173   0.00000   0.00757   0.00699   1.92261
   A91        2.00763  -0.00380   0.00000  -0.05505  -0.05476   1.95286
   A92        1.87320  -0.00103   0.00000  -0.01194  -0.01213   1.86108
   A93        1.84655   0.00237   0.00000   0.03681   0.03718   1.88372
   A94        1.91401   0.00008   0.00000   0.00275   0.00214   1.91616
   A95        1.91774  -0.00005   0.00000  -0.02514  -0.02596   1.89178
   A96        1.89529   0.00101   0.00000   0.03431   0.03434   1.92963
   A97        1.97595  -0.00211   0.00000  -0.01978  -0.01991   1.95604
   A98        1.88043  -0.00011   0.00000   0.00229   0.00274   1.88318
   A99        1.92709   0.00068   0.00000  -0.01499  -0.01600   1.91109
   A100       1.86396   0.00071   0.00000   0.02700   0.02681   1.89078
   A101       2.11992   0.00132   0.00000   0.02964   0.02928   2.14920
   A102       2.07644  -0.00140   0.00000  -0.02142  -0.02179   2.05465
   A103       2.08601   0.00017   0.00000  -0.00633  -0.00670   2.07931
   A104       2.86904   0.00027   0.00000   0.03402   0.03404   2.90307
   A105       2.07908   0.00068   0.00000   0.01377   0.01377   2.09285
   A106       2.12501  -0.00023   0.00000   0.00419   0.00419   2.12919
   A107       2.07669  -0.00054   0.00000  -0.01780  -0.01780   2.05888
   A108       1.74640   0.00055   0.00000   0.01198   0.01173   1.75813
   A109       1.92404  -0.00017   0.00000  -0.01811  -0.01760   1.90644
   A110       2.03697  -0.00126   0.00000   0.00890   0.00786   2.04483
   A111       2.19330  -0.00023   0.00000   0.00320   0.00283   2.19613
   A112       1.81883   0.00027   0.00000   0.02699   0.02706   1.84590
   A113       1.76043   0.00060   0.00000  -0.02847  -0.02834   1.73209
    D1       -0.29977  -0.00055   0.00000  -0.19632  -0.19647  -0.49624
    D2        1.81402  -0.00066   0.00000  -0.18048  -0.18062   1.63340
    D3       -2.41543  -0.00076   0.00000  -0.18431  -0.18438  -2.59981
    D4       -2.39021  -0.00031   0.00000  -0.18538  -0.18537  -2.57558
    D5       -0.27643  -0.00042   0.00000  -0.16954  -0.16952  -0.44594
    D6        1.77732  -0.00052   0.00000  -0.17337  -0.17328   1.60403
    D7        1.79321  -0.00040   0.00000  -0.19052  -0.19048   1.60273
    D8       -2.37619  -0.00052   0.00000  -0.17469  -0.17463  -2.55082
    D9       -0.32245  -0.00062   0.00000  -0.17851  -0.17839  -0.50084
   D10       -1.10598  -0.00024   0.00000  -0.02459  -0.02440  -1.13039
   D11        1.02867  -0.00019   0.00000  -0.03447  -0.03432   0.99434
   D12        3.08827  -0.00008   0.00000  -0.02145  -0.02127   3.06700
   D13        3.04930  -0.00013   0.00000  -0.03071  -0.03065   3.01864
   D14       -1.09924  -0.00008   0.00000  -0.04058  -0.04058  -1.13981
   D15        0.96037   0.00003   0.00000  -0.02757  -0.02752   0.93284
   D16        1.03240  -0.00027   0.00000  -0.04159  -0.04157   0.99083
   D17       -3.11614  -0.00022   0.00000  -0.05147  -0.05149   3.11555
   D18       -1.05653  -0.00011   0.00000  -0.03845  -0.03844  -1.09497
   D19       -0.72680  -0.00016   0.00000   0.00172   0.00186  -0.72494
   D20        2.42322   0.00036   0.00000  -0.01455  -0.01450   2.40872
   D21       -2.89262  -0.00019   0.00000   0.01392   0.01407  -2.87854
   D22        0.25740   0.00033   0.00000  -0.00235  -0.00229   0.25511
   D23        1.39081  -0.00081   0.00000  -0.00467  -0.00463   1.38618
   D24       -1.74236  -0.00029   0.00000  -0.02094  -0.02099  -1.76335
   D25       -3.08844   0.00099   0.00000  -0.00545  -0.00535  -3.09379
   D26        0.04461   0.00047   0.00000   0.01114   0.01115   0.05576
   D27        3.08999  -0.00090   0.00000   0.00559   0.00564   3.09564
   D28       -0.04273  -0.00035   0.00000  -0.01150  -0.01162  -0.05434
   D29       -0.48221  -0.00008   0.00000  -0.00243  -0.00205  -0.48426
   D30        0.28098  -0.00060   0.00000   0.01821   0.01849   0.29947
   D31       -0.36973  -0.00064   0.00000  -0.19599  -0.19601  -0.56574
   D32        1.74524  -0.00068   0.00000  -0.21131  -0.21129   1.53395
   D33       -2.50457  -0.00056   0.00000  -0.20218  -0.20219  -2.70675
   D34       -2.45316  -0.00066   0.00000  -0.20063  -0.20068  -2.65384
   D35       -0.33819  -0.00070   0.00000  -0.21595  -0.21596  -0.55415
   D36        1.69519  -0.00057   0.00000  -0.20682  -0.20686   1.48833
   D37        1.74938  -0.00067   0.00000  -0.19983  -0.19982   1.54956
   D38       -2.41884  -0.00072   0.00000  -0.21516  -0.21510  -2.63394
   D39       -0.38546  -0.00059   0.00000  -0.20603  -0.20599  -0.59145
   D40        2.08585   0.00025   0.00000   0.02170   0.02168   2.10753
   D41       -0.99127   0.00019   0.00000   0.02440   0.02443  -0.96683
   D42       -0.05061   0.00026   0.00000   0.04150   0.04151  -0.00910
   D43       -3.12772   0.00020   0.00000   0.04421   0.04426  -3.08347
   D44       -2.06367   0.00009   0.00000   0.01921   0.01912  -2.04455
   D45        1.14240   0.00002   0.00000   0.02191   0.02187   1.16427
   D46       -3.08329   0.00044   0.00000   0.00745   0.00758  -3.07571
   D47        0.10684   0.00001   0.00000   0.00409   0.00409   0.11093
   D48        0.00135   0.00052   0.00000   0.00563   0.00574   0.00709
   D49       -3.09171   0.00009   0.00000   0.00227   0.00226  -3.08945
   D50        3.09238  -0.00031   0.00000  -0.01106  -0.01119   3.08119
   D51       -0.05729  -0.00003   0.00000   0.01005   0.01001  -0.04729
   D52       -0.00045  -0.00034   0.00000  -0.00819  -0.00826  -0.00871
   D53        3.13306  -0.00006   0.00000   0.01292   0.01293  -3.13719
   D54       -0.00178  -0.00051   0.00000  -0.00108  -0.00118  -0.00296
   D55        3.12547  -0.00044   0.00000   0.00323   0.00306   3.12854
   D56        3.09616  -0.00016   0.00000   0.00172   0.00175   3.09791
   D57       -0.05977  -0.00009   0.00000   0.00603   0.00599  -0.05378
   D58       -0.00066   0.00003   0.00000   0.00785   0.00786   0.00720
   D59        3.11252   0.00024   0.00000   0.02219   0.02228   3.13480
   D60       -3.13412  -0.00025   0.00000  -0.01340  -0.01346   3.13560
   D61       -0.02094  -0.00004   0.00000   0.00093   0.00096  -0.01998
   D62        0.00148   0.00029   0.00000  -0.00416  -0.00411  -0.00263
   D63       -3.12483   0.00020   0.00000  -0.00900  -0.00881  -3.13364
   D64       -3.11096   0.00006   0.00000  -0.01893  -0.01894  -3.12990
   D65        0.04592  -0.00003   0.00000  -0.02377  -0.02364   0.02228
   D66        2.86136   0.00024   0.00000   0.00244   0.00238   2.86374
   D67        0.51997   0.00025   0.00000   0.00126   0.00160   0.52156
   D68       -1.47374   0.00040   0.00000   0.04523   0.04536  -1.42839
   D69       -0.29785   0.00034   0.00000   0.00788   0.00769  -0.29016
   D70       -2.63925   0.00034   0.00000   0.00670   0.00691  -2.63234
   D71        1.65023   0.00050   0.00000   0.05067   0.05067   1.70089
   D72       -0.16384  -0.00045   0.00000  -0.15855  -0.15846  -0.32230
   D73       -2.29527  -0.00028   0.00000  -0.14971  -0.14967  -2.44494
   D74        1.96733  -0.00050   0.00000  -0.15266  -0.15263   1.81470
   D75        1.94220  -0.00043   0.00000  -0.15638  -0.15633   1.78587
   D76       -0.18923  -0.00026   0.00000  -0.14754  -0.14754  -0.33677
   D77       -2.20982  -0.00048   0.00000  -0.15049  -0.15050  -2.36032
   D78       -2.25669  -0.00035   0.00000  -0.15349  -0.15352  -2.41021
   D79        1.89507  -0.00018   0.00000  -0.14465  -0.14473   1.75034
   D80       -0.12552  -0.00040   0.00000  -0.14760  -0.14769  -0.27321
   D81       -0.52172   0.00002   0.00000  -0.01144  -0.01151  -0.53323
   D82        2.58777  -0.00001   0.00000  -0.01782  -0.01796   2.56981
   D83        1.61086  -0.00016   0.00000  -0.02209  -0.02208   1.58878
   D84       -1.56283  -0.00019   0.00000  -0.02847  -0.02853  -1.59136
   D85       -2.65877   0.00000   0.00000  -0.01695  -0.01693  -2.67570
   D86        0.45072  -0.00003   0.00000  -0.02333  -0.02338   0.42735
   D87        3.09407  -0.00009   0.00000   0.01165   0.01155   3.10562
   D88       -0.07011   0.00009   0.00000   0.00310   0.00316  -0.06695
   D89       -0.02016  -0.00006   0.00000   0.01714   0.01710  -0.00305
   D90        3.09886   0.00012   0.00000   0.00859   0.00871   3.10757
   D91       -3.10176   0.00006   0.00000  -0.00965  -0.00957  -3.11134
   D92        0.02923   0.00006   0.00000   0.00217   0.00220   0.03143
   D93        0.01482   0.00003   0.00000  -0.01459  -0.01455   0.00027
   D94       -3.13738   0.00003   0.00000  -0.00277  -0.00278  -3.14015
   D95        0.01838   0.00006   0.00000  -0.01364  -0.01361   0.00477
   D96       -2.90688   0.00029   0.00000   0.00942   0.00974  -2.89715
   D97       -3.10241  -0.00010   0.00000  -0.00560  -0.00565  -3.10806
   D98        0.25551   0.00012   0.00000   0.01745   0.01770   0.27321
   D99       -0.00396   0.00001   0.00000   0.00673   0.00670   0.00274
   D100       3.11929   0.00005   0.00000   0.01235   0.01239   3.13169
   D101      -3.13500   0.00002   0.00000  -0.00500  -0.00503  -3.14003
   D102      -0.01175   0.00005   0.00000   0.00062   0.00067  -0.01108
   D103      -0.00860  -0.00005   0.00000   0.00406   0.00407  -0.00453
   D104       2.88052  -0.00016   0.00000  -0.01777  -0.01760   2.86292
   D105      -3.13150  -0.00009   0.00000  -0.00175  -0.00179  -3.13329
   D106      -0.24238  -0.00020   0.00000  -0.02358  -0.02345  -0.26584
   D107       1.02478  -0.00071   0.00000  -0.04239  -0.04266   0.98212
   D108      -3.09345  -0.00057   0.00000  -0.05398  -0.05404   3.13569
   D109      -1.08800   0.00035   0.00000  -0.06664  -0.06668  -1.15468
   D110      -1.83769  -0.00045   0.00000  -0.01602  -0.01623  -1.85392
   D111       0.32726  -0.00032   0.00000  -0.02761  -0.02761   0.29965
   D112       2.33271   0.00061   0.00000  -0.04027  -0.04025   2.29246
   D113      -0.36037   0.00052   0.00000  -0.01868  -0.01895  -0.37932
   D114       1.72612  -0.00006   0.00000   0.00525   0.00624   1.73236
   D115       0.64215   0.00001   0.00000   0.01717   0.01746   0.65961
   D116      -1.47704  -0.00083   0.00000  -0.02790  -0.02784  -1.50488
   D117      -2.25302  -0.00079   0.00000  -0.04089  -0.04101  -2.29402
   D118       1.94291  -0.00124   0.00000  -0.04260  -0.04255   1.90037
   D119      -0.08956  -0.00201   0.00000  -0.05551  -0.05540  -0.14496
   D120      -0.36289   0.00053   0.00000   0.01444   0.01447  -0.34842
   D121      -2.45014   0.00008   0.00000   0.01272   0.01293  -2.43721
   D122       1.80057  -0.00068   0.00000  -0.00019   0.00008   1.80064
   D123       3.03401  -0.00008   0.00000  -0.02034  -0.02028   3.01372
   D124       0.98777  -0.00028   0.00000  -0.02372  -0.02364   0.96413
   D125      -1.18022   0.00107   0.00000   0.00787   0.00769  -1.17253
   D126      -1.12832  -0.00036   0.00000  -0.02441  -0.02444  -1.15276
   D127       3.10863  -0.00057   0.00000  -0.02779  -0.02780   3.08083
   D128       0.94063   0.00078   0.00000   0.00380   0.00353   0.94417
   D129       0.94126  -0.00003   0.00000  -0.01087  -0.01069   0.93058
   D130      -1.10497  -0.00024   0.00000  -0.01425  -0.01404  -1.11902
   D131       3.01022   0.00111   0.00000   0.01734   0.01729   3.02751
   D132      -1.02323   0.00019   0.00000   0.00945   0.00953  -1.01370
   D133      -3.07595  -0.00023   0.00000   0.00096   0.00148  -3.07447
   D134       1.14032  -0.00050   0.00000  -0.04360  -0.04295   1.09737
   D135       1.07605   0.00058   0.00000   0.03151   0.03103   1.10707
   D136      -0.97667   0.00016   0.00000   0.02301   0.02298  -0.95370
   D137      -3.04359  -0.00011   0.00000  -0.02154  -0.02145  -3.06504
   D138       3.09111   0.00067   0.00000   0.03844   0.03803   3.12915
   D139       1.03839   0.00025   0.00000   0.02994   0.02998   1.06838
   D140      -1.02853  -0.00002   0.00000  -0.01461  -0.01444  -1.04297
   D141       1.46003  -0.00099   0.00000  -0.02656  -0.02675   1.43328
   D142      -1.72492   0.00149   0.00000   0.02400   0.02400  -1.70092
   D143      -2.66473  -0.00208   0.00000  -0.08548  -0.08530  -2.75002
   D144       0.43350   0.00040   0.00000  -0.03492  -0.03454   0.39896
   D145      -0.62496  -0.00146   0.00000  -0.07526  -0.07540  -0.70036
   D146       2.47327   0.00102   0.00000  -0.02469  -0.02464   2.44863
   D147      -0.64188  -0.00036   0.00000  -0.05567  -0.05547  -0.69736
   D148       2.54330  -0.00282   0.00000  -0.10614  -0.10656   2.43675
   D149       3.07592  -0.00173   0.00000  -0.02472  -0.02427   3.05165
   D150       0.00971  -0.00024   0.00000  -0.02645  -0.02600  -0.01629
   D151      -0.10818   0.00074   0.00000   0.02577   0.02532  -0.08286
   D152       3.10879   0.00222   0.00000   0.02404   0.02359   3.13238
   D153       0.22064  -0.00059   0.00000  -0.09182  -0.09182   0.12882
   D154       2.12686  -0.00032   0.00000  -0.05669  -0.05649   2.07037
   D155      -1.86329  -0.00014   0.00000  -0.05455  -0.05503  -1.91832
         Item               Value     Threshold  Converged?
 Maximum Force            0.003851     0.000450     NO 
 RMS     Force            0.000804     0.000300     NO 
 Maximum Displacement     0.812588     0.001800     NO 
 RMS     Displacement     0.141821     0.001200     NO 
 Predicted change in Energy=-6.374012D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.402303    0.738909    0.703007
      2          6           0       -5.008211    0.759479   -0.720317
      3          6           0       -4.846275   -0.584815   -1.465328
      4          6           0       -3.394425   -0.940933   -1.745566
      5          8           0       -2.609309    0.057837   -2.150165
      6          8           0       -2.950220   -2.132108   -1.592349
      7          6           0       -1.545340    4.995667    1.532069
      8          6           0       -1.513823    4.480646    0.073371
      9          6           0       -0.578908    3.318766   -0.082687
     10          6           0       -0.779253    2.015700   -0.508470
     11          7           0        0.773410    3.382874    0.292359
     12          6           0        1.344770    2.155695    0.103927
     13          7           0        0.427847    1.299831   -0.384826
     14          6           0        5.742731    1.089244    1.678974
     15          6           0        6.061018    0.081143    0.534450
     16          6           0        4.837741   -0.333260   -0.239809
     17          6           0        3.513926   -0.461679    0.147546
     18          7           0        4.836944   -0.643973   -1.608159
     19          6           0        3.557674   -0.942536   -2.004063
     20          7           0        2.727720   -0.836271   -0.955207
     21          1           0       -4.425159   -0.274362    1.120791
     22          1           0       -4.968894    1.383990    1.385225
     23          1           0       -3.358912    1.080645    0.703284
     24          1           0       -6.073798    1.013734   -0.663574
     25          1           0       -4.520902    1.538200   -1.318768
     26          1           0       -5.294348   -1.406756   -0.896223
     27          1           0       -5.360587   -0.534250   -2.436264
     28          1           0       -1.391913    4.178821    2.249056
     29          1           0       -2.516991    5.454627    1.746954
     30          1           0       -0.775620    5.758683    1.711014
     31          1           0       -2.515621    4.160371   -0.232596
     32          1           0       -1.223761    5.301359   -0.599612
     33          1           0       -1.667609    1.555455   -0.921229
     34          1           0        1.241310    4.204151    0.654731
     35          1           0        2.377842    1.930907    0.308249
     36          1           0        4.769589    1.572058    1.531943
     37          1           0        5.730562    0.594445    2.656216
     38          1           0        6.499568    1.879412    1.718637
     39          1           0        6.536552   -0.812095    0.963486
     40          1           0        6.797539    0.516874   -0.154084
     41          1           0        3.094506   -0.336619    1.132555
     42          1           0        5.652578   -0.648440   -2.209643
     43          1           0        3.273374   -1.208107   -3.009971
     44          8           0       -0.555158   -1.165782   -2.284937
     45          1           0       -1.106120   -1.986069   -2.171850
     46          1           0       -1.449225   -0.424863   -2.393146
     47          6           0       -2.804259   -1.688097    3.159248
     48          1           0       -3.055114   -1.977535    2.131940
     49          1           0       -2.879432   -2.572025    3.805367
     50          1           0       -3.563573   -0.972252    3.489208
     51          6           0       -1.391904   -1.070476    3.239918
     52          1           0       -1.208418   -0.668241    4.247719
     53          1           0       -1.308464   -0.227140    2.545743
     54          6           0       -0.279168   -2.120514    2.931779
     55          1           0       -0.375648   -2.946557    3.646239
     56          1           0        0.713487   -1.677919    3.061337
     57          6           0       -0.380236   -2.659871    1.517570
     58          8           0        0.093695   -2.047402    0.500489
     59          7           0       -1.010815   -3.840055    1.339144
     60          1           0       -1.166699   -4.193922    0.400423
     61          1           0       -1.395320   -4.365281    2.114376
     62         30           0        0.666496   -0.704230   -0.867291
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1744893      0.1043866      0.0894208
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2940.5433505274 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19644 LenP2D=   73486.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.66D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999961   -0.006482   -0.001263    0.005941 Ang=  -1.02 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did     1 forward-backward iterations
 SCF Done:  E(RB3LYP) =  -1346.45260920     A.U. after   12 cycles
            NFock= 12  Conv=0.93D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19644 LenP2D=   73486.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000966246    0.000684355   -0.001548986
      3        6          -0.000613083    0.000232975   -0.000121189
      4        6           0.001868906   -0.001941870    0.002877573
      5        8           0.000794747    0.002707949   -0.003215202
      6        8          -0.002823741   -0.000352578   -0.000188053
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000573662   -0.000761868   -0.002475484
      9        6           0.000237322   -0.000765508   -0.002105260
     10        6           0.001449713    0.000700737    0.000049593
     11        7          -0.001286188   -0.000823917    0.000316059
     12        6          -0.000889967   -0.000213608   -0.001320803
     13        7           0.000991800   -0.000531555    0.001979453
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000251233   -0.000809975   -0.000064784
     16        6          -0.001186621    0.001063830   -0.000267995
     17        6           0.001144999   -0.001770731   -0.000107016
     18        7           0.000186847   -0.001325959    0.000044575
     19        6          -0.000115668    0.000199776    0.000324804
     20        7          -0.000367279    0.001443252    0.001167817
     21        1          -0.000647511   -0.000343408    0.000580818
     22        1           0.000696841    0.001558113    0.000291670
     23        1          -0.000012360   -0.001393010    0.000369134
     24        1          -0.001001458   -0.001576111   -0.000549847
     25        1          -0.001438203    0.001045592   -0.000336123
     26        1          -0.000393201   -0.000388631   -0.000573897
     27        1          -0.000138712    0.000120718    0.000109852
     28        1          -0.001734431    0.000726289   -0.000175202
     29        1           0.001162533    0.001084081    0.000831552
     30        1          -0.000000618   -0.000753604    0.000712145
     31        1           0.001302874   -0.000796765   -0.000500164
     32        1          -0.001549268   -0.000966543   -0.000473279
     33        1           0.000164714    0.000185538   -0.000536942
     34        1           0.000061017    0.000045792   -0.000033083
     35        1           0.000132122    0.000202312   -0.000560079
     36        1           0.000780881    0.000763294   -0.000368432
     37        1          -0.000878030    0.000016299   -0.000135234
     38        1           0.000466313   -0.000533223    0.000754379
     39        1           0.000965750    0.000488624   -0.000516637
     40        1          -0.000924831    0.000151610   -0.000455174
     41        1          -0.000219621   -0.000165965   -0.000127989
     42        1          -0.000137034   -0.000081325    0.000001770
     43        1           0.000130899    0.000080252   -0.000059185
     44        8           0.001711318    0.001378938   -0.003723215
     45        1           0.002908593   -0.000857731    0.000104493
     46        1          -0.002147979   -0.000808130    0.003059099
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000288534   -0.001006896    0.000694889
     49        1          -0.000833044   -0.000796163    0.000416366
     50        1          -0.000137745    0.000807998    0.000638820
     51        6          -0.000299907   -0.001781724    0.000589749
     52        1          -0.000061890   -0.001955466   -0.001327650
     53        1           0.000309694    0.001077849   -0.001604643
     54        6          -0.000492791    0.001379107    0.000789924
     55        1           0.000891561   -0.000334371    0.000540365
     56        1           0.000626651    0.000972824   -0.000417456
     57        6           0.000227245   -0.003492776   -0.004306646
     58        8           0.001613615    0.002467812    0.009145556
     59        7          -0.000367527   -0.002984308   -0.000024748
     60        1          -0.000431568    0.001394914   -0.001300256
     61        1          -0.000188910    0.001249147    0.000063597
     62       30           0.000081838   -0.000142073   -0.002907624
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009145556 RMS     0.001332033

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.007242290 RMS     0.001052063
 Search for a local minimum.
 Step number  15 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   14   15
 DE= -3.83D-03 DEPred=-6.37D-03 R= 6.01D-01
 TightC=F SS=  1.41D+00  RLast= 1.02D+00 DXNew= 4.7504D+00 3.0478D+00
 Trust test= 6.01D-01 RLast= 1.02D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00071   0.00231   0.00256   0.00316   0.00326
     Eigenvalues ---    0.00346   0.00420   0.00476   0.00686   0.00764
     Eigenvalues ---    0.00796   0.00856   0.00928   0.01047   0.01279
     Eigenvalues ---    0.01305   0.01644   0.01667   0.01725   0.01987
     Eigenvalues ---    0.02298   0.02316   0.02349   0.02385   0.02469
     Eigenvalues ---    0.02501   0.02524   0.02590   0.02612   0.02713
     Eigenvalues ---    0.02729   0.03030   0.03055   0.03465   0.03549
     Eigenvalues ---    0.03859   0.03945   0.03979   0.04120   0.04367
     Eigenvalues ---    0.04666   0.04678   0.04903   0.05113   0.05303
     Eigenvalues ---    0.05374   0.05377   0.05399   0.05407   0.05430
     Eigenvalues ---    0.05479   0.05513   0.05524   0.05587   0.05657
     Eigenvalues ---    0.05775   0.06800   0.07455   0.07732   0.07914
     Eigenvalues ---    0.08176   0.08364   0.09110   0.09235   0.09367
     Eigenvalues ---    0.09436   0.09516   0.11438   0.11759   0.12252
     Eigenvalues ---    0.12368   0.12733   0.12774   0.12848   0.12954
     Eigenvalues ---    0.13702   0.14826   0.15515   0.15739   0.15981
     Eigenvalues ---    0.15982   0.15990   0.15993   0.15998   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16003   0.16012   0.16027   0.16071
     Eigenvalues ---    0.16121   0.16241   0.16497   0.18993   0.19487
     Eigenvalues ---    0.20305   0.21110   0.21506   0.21639   0.22292
     Eigenvalues ---    0.22362   0.22755   0.22876   0.23043   0.23495
     Eigenvalues ---    0.23800   0.24437   0.24562   0.24662   0.24993
     Eigenvalues ---    0.25630   0.28026   0.28364   0.28377   0.28596
     Eigenvalues ---    0.29049   0.29211   0.29517   0.31555   0.32492
     Eigenvalues ---    0.32671   0.34832   0.36152   0.37015   0.37093
     Eigenvalues ---    0.37215   0.37224   0.37224   0.37227   0.37229
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37231   0.37235
     Eigenvalues ---    0.37239   0.37254   0.37266   0.38358   0.40208
     Eigenvalues ---    0.43499   0.43593   0.46473   0.47147   0.47478
     Eigenvalues ---    0.47683   0.47687   0.47901   0.50551   0.50903
     Eigenvalues ---    0.51421   0.53816   0.58425   0.59745   0.60261
     Eigenvalues ---    0.61960   0.75384   0.77204   0.795081000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.81314904D-03 EMin= 7.08326364D-04
 Quartic linear search produced a step of  0.40190.
 Iteration  1 RMS(Cart)=  0.13455031 RMS(Int)=  0.00689190
 Iteration  2 RMS(Cart)=  0.01145079 RMS(Int)=  0.00035247
 Iteration  3 RMS(Cart)=  0.00010812 RMS(Int)=  0.00034926
 New curvilinear step failed, DQL= 3.06D-07 SP=-1.52D-01.
 ITry= 1 IFail=1 DXMaxC= 6.73D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12568552 RMS(Int)=  0.00609717
 Iteration  2 RMS(Cart)=  0.00999379 RMS(Int)=  0.00029516
 Iteration  3 RMS(Cart)=  0.00008331 RMS(Int)=  0.00029297
 New curvilinear step failed, DQL= 1.73D-07 SP=-1.55D-01.
 ITry= 2 IFail=1 DXMaxC= 6.19D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11687958 RMS(Int)=  0.00536173
 Iteration  2 RMS(Cart)=  0.00864083 RMS(Int)=  0.00024490
 Iteration  3 RMS(Cart)=  0.00006317 RMS(Int)=  0.00024343
 New curvilinear step failed, DQL= 9.54D-08 SP=-1.52D-01.
 ITry= 3 IFail=1 DXMaxC= 5.75D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10817510 RMS(Int)=  0.00468340
 Iteration  2 RMS(Cart)=  0.00739396 RMS(Int)=  0.00020195
 Iteration  3 RMS(Cart)=  0.00004704 RMS(Int)=  0.00020097
 New curvilinear step failed, DQL= 5.21D-08 SP=-1.39D-01.
 ITry= 4 IFail=1 DXMaxC= 5.43D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09962301 RMS(Int)=  0.00406043
 Iteration  2 RMS(Cart)=  0.00625503 RMS(Int)=  0.00016665
 Iteration  3 RMS(Cart)=  0.00003424 RMS(Int)=  0.00016601
 New curvilinear step failed, DQL= 2.85D-08 SP=-1.21D-01.
 ITry= 5 IFail=1 DXMaxC= 5.10D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09128757 RMS(Int)=  0.00349137
 Iteration  2 RMS(Cart)=  0.00522654 RMS(Int)=  0.00013938
 Iteration  3 RMS(Cart)=  0.00002430 RMS(Int)=  0.00013897
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00013897
 ITry= 6 IFail=0 DXMaxC= 4.78D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41445  -0.00067   0.00000   0.00000   0.00000  -8.41445
    Y1        1.14108  -0.00063   0.00000   0.00000   0.00000   1.14108
    Z1        1.49737  -0.00211   0.00000   0.00000   0.00000   1.49737
    X7       -2.79382   0.00030   0.00000   0.00000   0.00000  -2.79382
    Y7        8.99110  -0.00207   0.00000   0.00000   0.00000   8.99110
    Z7        3.25689  -0.00411   0.00000   0.00000   0.00000   3.25689
   X14       10.67113   0.00092   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936  -0.00061   0.00000   0.00000   0.00000   1.10936
   Z14        4.16563  -0.00016   0.00000   0.00000   0.00000   4.16563
   X47       -5.76900   0.00054   0.00000   0.00000   0.00000  -5.76900
   Y47       -3.52320  -0.00292   0.00000   0.00000   0.00000  -3.52320
   Z47        6.28748   0.00041   0.00000   0.00000   0.00000   6.28748
    R1        2.92352   0.00337  -0.00968   0.00247  -0.00847   2.91505
    R2        2.07163   0.00059  -0.00123   0.00105  -0.00072   2.07091
    R3        2.07231   0.00076  -0.00210   0.00061  -0.00167   2.07064
    R4        2.07478  -0.00038  -0.00010  -0.00028  -0.00033   2.07445
    R5        2.92046   0.00104  -0.00318   0.00131  -0.00262   2.91785
    R6        2.07297   0.00054  -0.00124   0.00198  -0.00025   2.07272
    R7        2.07183   0.00019   0.00039   0.00157   0.00117   2.07301
    R8        2.87414   0.00202  -0.00433   0.00145  -0.00373   2.87041
    R9        2.07030   0.00017  -0.00072  -0.00007  -0.00075   2.06954
   R10        2.07852  -0.00003   0.00019   0.00048   0.00043   2.07895
   R11        2.51954   0.00253  -0.00153   0.00819   0.00253   2.52207
   R12        2.41980   0.00011  -0.00356  -0.00493  -0.00609   2.41371
   R13        2.41843   0.00023  -0.03774  -0.06520  -0.07038   2.34805
   R14        3.66327   0.00215   0.00643   0.10529   0.05902   3.72228
   R15        2.92391   0.00625  -0.01324   0.01005  -0.00813   2.91578
   R16        2.07427  -0.00080   0.00109  -0.00226  -0.00018   2.07409
   R17        2.07089  -0.00040   0.00061  -0.00051   0.00044   2.07133
   R18        2.07585  -0.00037   0.00144   0.00039   0.00166   2.07750
   R19        2.83357   0.00095  -0.00123   0.00105  -0.00081   2.83277
   R20        2.06991  -0.00082   0.00171  -0.00118   0.00112   2.07103
   R21        2.07923  -0.00091   0.00149  -0.00115   0.00092   2.08014
   R22        2.61808  -0.00070   0.00106  -0.00166   0.00020   2.61827
   R23        2.65473  -0.00093   0.00047  -0.00048   0.00020   2.65493
   R24        2.66233   0.00000  -0.00075   0.00126  -0.00017   2.66217
   R25        2.04525   0.00001  -0.00100  -0.00085  -0.00142   2.04383
   R26        2.58273  -0.00028   0.00121  -0.00051   0.00089   2.58362
   R27        1.91296   0.00005  -0.00012  -0.00008  -0.00017   1.91279
   R28        2.54386  -0.00160   0.00211  -0.00271   0.00075   2.54461
   R29        2.03487  -0.00005  -0.00011  -0.00001  -0.00011   2.03476
   R30        3.92135  -0.00065   0.00431  -0.00598   0.00122   3.92257
   R31        2.94428   0.00097  -0.00406  -0.00089  -0.00452   2.93977
   R32        2.07158  -0.00025   0.00114   0.00008   0.00116   2.07274
   R33        2.07007  -0.00007   0.00012   0.00004   0.00023   2.07030
   R34        2.06900   0.00001  -0.00012   0.00004  -0.00017   2.06883
   R35        2.84566  -0.00038  -0.00108  -0.00233  -0.00223   2.84343
   R36        2.07705  -0.00024   0.00102   0.00000   0.00102   2.07807
   R37        2.07561  -0.00033   0.00074  -0.00003   0.00073   2.07633
   R38        2.61781  -0.00081   0.00140  -0.00048   0.00125   2.61906
   R39        2.65163  -0.00019   0.00016  -0.00002   0.00010   2.65174
   R40        2.65539  -0.00088   0.00185   0.00009   0.00195   2.65734
   R41        2.03687  -0.00004   0.00025   0.00006   0.00029   2.03716
   R42        2.59272  -0.00059   0.00011  -0.00139  -0.00065   2.59207
   R43        1.91512  -0.00011   0.00029  -0.00015   0.00022   1.91534
   R44        2.53549  -0.00014   0.00094   0.00017   0.00103   2.53651
   R45        2.03811   0.00001  -0.00003   0.00002  -0.00002   2.03809
   R46        3.90667  -0.00083   0.00488  -0.00204   0.00388   3.91055
   R47        1.87951   0.00011  -0.00042  -0.00847  -0.00464   1.87487
   R48        2.20380   0.00136   0.01767   0.04723   0.04125   2.24505
   R49        3.64241   0.00018   0.00702   0.01327   0.01365   3.65606
   R50        2.07187  -0.00034  -0.00067  -0.00079  -0.00105   2.07082
   R51        2.07393   0.00098  -0.00304   0.00137  -0.00232   2.07161
   R52        2.06825   0.00082  -0.00101   0.00245   0.00002   2.06827
   R53        2.91699   0.00084   0.00118  -0.00043   0.00122   2.91820
   R54        2.07966  -0.00194   0.00320  -0.00260   0.00190   2.08157
   R55        2.07014   0.00188  -0.00370   0.00371  -0.00185   2.06829
   R56        2.94925   0.00061   0.00101  -0.00062   0.00090   2.95015
   R57        2.07191   0.00047  -0.00197   0.00003  -0.00196   2.06995
   R58        2.06840   0.00087  -0.00268   0.00183  -0.00176   2.06664
   R59        2.86660   0.00035  -0.00094   0.00027  -0.00075   2.86585
   R60        2.41573  -0.00257   0.00148  -0.00380  -0.00037   2.41536
   R61        2.55099   0.00097  -0.00346  -0.00093  -0.00393   2.54706
   R62        3.78088   0.00240  -0.01855   0.02585  -0.00561   3.77527
   R63        1.91853   0.00078  -0.00098   0.00073  -0.00062   1.91791
   R64        1.91291  -0.00049   0.00055  -0.00089   0.00010   1.91302
    A1        1.93344   0.00002   0.00022  -0.00307  -0.00131   1.93213
    A2        1.94140   0.00023  -0.00294  -0.00133  -0.00367   1.93773
    A3        1.94797   0.00062  -0.00107   0.00112  -0.00044   1.94752
    A4        1.87115   0.00006  -0.00212   0.00428  -0.00007   1.87108
    A5        1.88327  -0.00050   0.00235  -0.00202   0.00141   1.88468
    A6        1.88363  -0.00048   0.00377   0.00121   0.00436   1.88799
    A7        1.97241   0.00163  -0.00045   0.00654   0.00258   1.97499
    A8        1.91340  -0.00007  -0.00104  -0.00240  -0.00212   1.91128
    A9        1.91512   0.00004  -0.00470   0.00778  -0.00081   1.91430
   A10        1.90533  -0.00126   0.00579  -0.01187  -0.00009   1.90525
   A11        1.88401  -0.00050  -0.00093   0.00320   0.00070   1.88471
   A12        1.87064   0.00007   0.00156  -0.00376  -0.00036   1.87028
   A13        1.97416   0.00203  -0.00586   0.00709  -0.00269   1.97147
   A14        1.93834  -0.00007  -0.00124   0.00098  -0.00068   1.93766
   A15        1.91406  -0.00085  -0.00045  -0.00971  -0.00521   1.90885
   A16        1.88648  -0.00069   0.00093   0.00355   0.00275   1.88923
   A17        1.86970  -0.00055   0.00229  -0.00370   0.00055   1.87025
   A18        1.87738   0.00002   0.00509   0.00155   0.00581   1.88319
   A19        2.02932   0.00057  -0.00496  -0.00779  -0.00894   2.02038
   A20        2.12575  -0.00114   0.00645   0.00522   0.00906   2.13482
   A21        2.12808   0.00057  -0.00149   0.00283  -0.00010   2.12798
   A22        1.88479  -0.00136   0.00788   0.00804   0.01187   1.89665
   A23        1.79687   0.00015   0.00129  -0.01411  -0.00590   1.79097
   A24        1.94470   0.00030  -0.00252  -0.00470  -0.00482   1.93988
   A25        1.92019   0.00157  -0.00389   0.00360  -0.00217   1.91802
   A26        1.95035   0.00049   0.00172   0.00459   0.00398   1.95434
   A27        1.88338  -0.00107   0.00486  -0.00077   0.00450   1.88788
   A28        1.88868  -0.00032  -0.00075   0.00288   0.00078   1.88946
   A29        1.87385  -0.00111   0.00089  -0.00582  -0.00208   1.87176
   A30        1.94845   0.00235  -0.00494   0.00483  -0.00285   1.94560
   A31        1.91988   0.00020  -0.00371   0.00625  -0.00056   1.91932
   A32        1.91105  -0.00006  -0.00099  -0.00119  -0.00141   1.90963
   A33        1.89084  -0.00106  -0.00022   0.00178   0.00068   1.89152
   A34        1.92832  -0.00130   0.00512  -0.00568   0.00235   1.93067
   A35        1.86331  -0.00025   0.00527  -0.00641   0.00202   1.86533
   A36        2.30584   0.00145  -0.00711   0.00623  -0.00395   2.30189
   A37        2.13773  -0.00076   0.00662  -0.00378   0.00463   2.14237
   A38        1.83814  -0.00069   0.00044  -0.00253  -0.00078   1.83737
   A39        1.90397   0.00048   0.00050   0.00242   0.00163   1.90560
   A40        2.25993  -0.00028  -0.00161  -0.00422  -0.00368   2.25625
   A41        2.11842  -0.00020   0.00116   0.00184   0.00212   2.12054
   A42        1.90143   0.00049  -0.00083   0.00138  -0.00018   1.90125
   A43        2.18650  -0.00022   0.00049  -0.00107  -0.00007   2.18643
   A44        2.19517  -0.00026   0.00031  -0.00018   0.00020   2.19537
   A45        1.91365   0.00003   0.00042   0.00067   0.00074   1.91439
   A46        2.16802  -0.00005   0.00046   0.00035   0.00062   2.16864
   A47        2.20142   0.00003  -0.00076  -0.00105  -0.00131   2.20011
   A48        1.86754  -0.00031  -0.00054  -0.00192  -0.00148   1.86606
   A49        2.17592  -0.00027   0.00475  -0.00658   0.00155   2.17747
   A50        2.23967   0.00058  -0.00418   0.00861  -0.00002   2.23965
   A51        1.94743   0.00023  -0.00300  -0.00176  -0.00388   1.94355
   A52        1.94480   0.00014   0.00061   0.00155   0.00134   1.94614
   A53        1.93089   0.00003  -0.00091  -0.00160  -0.00167   1.92921
   A54        1.88465  -0.00010   0.00196   0.00224   0.00304   1.88769
   A55        1.87616  -0.00016   0.00049   0.00015   0.00061   1.87677
   A56        1.87690  -0.00016   0.00106  -0.00051   0.00078   1.87769
   A57        1.97122  -0.00051  -0.00095  -0.00210  -0.00198   1.96924
   A58        1.90442   0.00051  -0.00226   0.00246  -0.00098   1.90344
   A59        1.91856   0.00011   0.00130   0.00104   0.00174   1.92030
   A60        1.90553   0.00004  -0.00099   0.00099  -0.00052   1.90501
   A61        1.90878   0.00007   0.00160  -0.00086   0.00116   1.90994
   A62        1.85144  -0.00020   0.00145  -0.00148   0.00072   1.85216
   A63        2.28900  -0.00042   0.00078   0.00076   0.00130   2.29030
   A64        2.16856   0.00009  -0.00098  -0.00275  -0.00250   2.16607
   A65        1.82514   0.00033   0.00015   0.00214   0.00121   1.82635
   A66        1.91766  -0.00008  -0.00011  -0.00165  -0.00100   1.91666
   A67        2.23525   0.00034  -0.00225   0.00281  -0.00083   2.23442
   A68        2.12985  -0.00023   0.00229  -0.00065   0.00198   2.13183
   A69        1.90722  -0.00039   0.00006  -0.00188  -0.00089   1.90632
   A70        2.18866   0.00029  -0.00097   0.00131  -0.00032   2.18834
   A71        2.18731   0.00011   0.00093   0.00058   0.00121   2.18852
   A72        1.91129   0.00007   0.00079   0.00134   0.00150   1.91279
   A73        2.17548  -0.00018   0.00077  -0.00176  -0.00014   2.17534
   A74        2.19634   0.00012  -0.00152   0.00043  -0.00133   2.19501
   A75        1.86345   0.00007  -0.00079  -0.00001  -0.00083   1.86262
   A76        2.10303   0.00062   0.00475   0.00915   0.00940   2.11243
   A77        2.28505  -0.00069  -0.00612  -0.00742  -0.01001   2.27504
   A78        1.68086   0.00046   0.01343  -0.00905   0.00879   1.68966
   A79        2.05439  -0.00190   0.00958  -0.03436  -0.00765   2.04675
   A80        1.98452  -0.00040  -0.00204  -0.02016  -0.01247   1.97205
   A81        2.24349  -0.00075  -0.01645  -0.01518  -0.02394   2.21955
   A82        2.73119   0.00124  -0.00854   0.04061   0.01168   2.74287
   A83        1.90006  -0.00105   0.00403  -0.00849  -0.00030   1.89976
   A84        1.87173   0.00027  -0.00293   0.00456  -0.00050   1.87123
   A85        1.94329   0.00113  -0.00696   0.00895  -0.00258   1.94072
   A86        1.87735  -0.00018   0.00251  -0.00122   0.00199   1.87935
   A87        1.93282   0.00084  -0.00286   0.00540  -0.00029   1.93253
   A88        1.93620  -0.00109   0.00656  -0.00963   0.00178   1.93799
   A89        1.92480  -0.00242   0.00948  -0.01201   0.00360   1.92839
   A90        1.92261  -0.00170   0.00281   0.00008   0.00244   1.92505
   A91        1.95286   0.00724  -0.02201   0.03201  -0.00563   1.94724
   A92        1.86108   0.00160  -0.00487   0.00126  -0.00426   1.85682
   A93        1.88372  -0.00257   0.01494  -0.00830   0.01087   1.89459
   A94        1.91616  -0.00246   0.00086  -0.01482  -0.00687   1.90929
   A95        1.89178   0.00053  -0.01043   0.01643  -0.00249   1.88929
   A96        1.92963  -0.00093   0.01380  -0.01517   0.00621   1.93584
   A97        1.95604   0.00088  -0.00800  -0.00549  -0.01090   1.94515
   A98        1.88318   0.00007   0.00110   0.00013   0.00134   1.88452
   A99        1.91109   0.00036  -0.00643   0.01487   0.00055   1.91164
   A100       1.89078  -0.00092   0.01078  -0.01030   0.00562   1.89640
   A101       2.14920  -0.00376   0.01177  -0.01553   0.00345   2.15265
   A102       2.05465   0.00359  -0.00876   0.01043  -0.00405   2.05060
   A103       2.07931   0.00017  -0.00269   0.00472  -0.00083   2.07848
   A104       2.90307   0.00464   0.01368   0.08254   0.05423   2.95731
   A105       2.09285  -0.00123   0.00553  -0.00893   0.00063   2.09348
   A106       2.12919  -0.00026   0.00168  -0.00597  -0.00174   2.12745
   A107       2.05888   0.00138  -0.00716   0.00786  -0.00367   2.05521
   A108       1.75813  -0.00033   0.00472  -0.00449   0.00230   1.76043
   A109       1.90644  -0.00002  -0.00707   0.01295  -0.00026   1.90617
   A110       2.04483  -0.00009   0.00316  -0.02025  -0.00775   2.03708
   A111       2.19613   0.00034   0.00114  -0.00072   0.00062   2.19674
   A112       1.84590   0.00083   0.01088   0.01001   0.01632   1.86221
   A113       1.73209  -0.00068  -0.01139  -0.00115  -0.01213   1.71996
    D1       -0.49624  -0.00027  -0.07896  -0.08184  -0.11998  -0.61622
    D2        1.63340  -0.00082  -0.07259  -0.09435  -0.11986   1.51354
    D3       -2.59981  -0.00075  -0.07410  -0.09575  -0.12202  -2.72183
    D4       -2.57558  -0.00051  -0.07450  -0.08433  -0.11666  -2.69224
    D5       -0.44594  -0.00105  -0.06813  -0.09684  -0.11654  -0.56249
    D6        1.60403  -0.00098  -0.06964  -0.09824  -0.11870   1.48533
    D7        1.60273  -0.00048  -0.07656  -0.08573  -0.11939   1.48334
    D8       -2.55082  -0.00102  -0.07018  -0.09824  -0.11927  -2.67009
    D9       -0.50084  -0.00095  -0.07170  -0.09965  -0.12143  -0.62227
   D10       -1.13039  -0.00035  -0.00981  -0.00465  -0.01200  -1.14239
   D11        0.99434   0.00015  -0.01380   0.00578  -0.01085   0.98350
   D12        3.06700  -0.00040  -0.00855   0.00214  -0.00738   3.05962
   D13        3.01864  -0.00047  -0.01232   0.00256  -0.01098   3.00766
   D14       -1.13981   0.00004  -0.01631   0.01299  -0.00982  -1.14964
   D15        0.93284  -0.00051  -0.01106   0.00935  -0.00636   0.92649
   D16        0.99083   0.00039  -0.01671   0.01158  -0.01088   0.97994
   D17        3.11555   0.00089  -0.02070   0.02201  -0.00973   3.10583
   D18       -1.09497   0.00034  -0.01545   0.01837  -0.00626  -1.10124
   D19       -0.72494  -0.00016   0.00075  -0.06214  -0.03030  -0.75524
   D20        2.40872   0.00075  -0.00583  -0.02504  -0.01843   2.39029
   D21       -2.87854  -0.00093   0.00566  -0.07074  -0.02962  -2.90816
   D22        0.25511  -0.00002  -0.00092  -0.03364  -0.01775   0.23736
   D23        1.38618  -0.00034  -0.00186  -0.07243  -0.03806   1.34812
   D24       -1.76335   0.00057  -0.00844  -0.03533  -0.02620  -1.78955
   D25       -3.09379   0.00009  -0.00215   0.01828   0.00688  -3.08691
   D26        0.05576  -0.00082   0.00448  -0.01889  -0.00498   0.05077
   D27        3.09564  -0.00069   0.00227  -0.03431  -0.01479   3.08085
   D28       -0.05434   0.00027  -0.00467   0.00485  -0.00223  -0.05658
   D29       -0.48426   0.00126  -0.00082   0.04027   0.01945  -0.46481
   D30        0.29947   0.00003   0.00743   0.00032   0.00748   0.30695
   D31       -0.56574  -0.00100  -0.07878  -0.11437  -0.13598  -0.70172
   D32        1.53395  -0.00066  -0.08492  -0.10476  -0.13735   1.39660
   D33       -2.70675  -0.00089  -0.08126  -0.10959  -0.13606  -2.84281
   D34       -2.65384  -0.00089  -0.08065  -0.11276  -0.13709  -2.79093
   D35       -0.55415  -0.00055  -0.08680  -0.10315  -0.13847  -0.69262
   D36        1.48833  -0.00078  -0.08314  -0.10798  -0.13718   1.35115
   D37        1.54956  -0.00086  -0.08031  -0.11078  -0.13560   1.41397
   D38       -2.63394  -0.00052  -0.08645  -0.10117  -0.13697  -2.77091
   D39       -0.59145  -0.00074  -0.08279  -0.10600  -0.13568  -0.72713
   D40        2.10753   0.00024   0.00871  -0.01196   0.00264   2.11018
   D41       -0.96683   0.00012   0.00982  -0.01004   0.00478  -0.96206
   D42       -0.00910  -0.00079   0.01668  -0.02398   0.00468  -0.00442
   D43       -3.08347  -0.00090   0.01779  -0.02206   0.00681  -3.07666
   D44       -2.04455   0.00086   0.00769  -0.01413   0.00052  -2.04402
   D45        1.16427   0.00075   0.00879  -0.01221   0.00265   1.16693
   D46       -3.07571   0.00009   0.00305   0.01085   0.00864  -3.06707
   D47        0.11093   0.00013   0.00164   0.00982   0.00657   0.11750
   D48        0.00709   0.00018   0.00231   0.00907   0.00697   0.01406
   D49       -3.08945   0.00022   0.00091   0.00805   0.00490  -3.08455
   D50        3.08119   0.00034  -0.00450   0.00068  -0.00429   3.07690
   D51       -0.04729  -0.00003   0.00402  -0.00909  -0.00059  -0.04787
   D52       -0.00871   0.00017  -0.00332   0.00182  -0.00248  -0.01119
   D53       -3.13719  -0.00019   0.00520  -0.00795   0.00123  -3.13596
   D54       -0.00296  -0.00047  -0.00047  -0.01680  -0.00899  -0.01195
   D55        3.12854  -0.00009   0.00123  -0.00587  -0.00192   3.12662
   D56        3.09791  -0.00051   0.00070  -0.01606  -0.00729   3.09062
   D57       -0.05378  -0.00013   0.00241  -0.00513  -0.00022  -0.05399
   D58        0.00720  -0.00047   0.00316  -0.01258  -0.00313   0.00407
   D59        3.13480  -0.00039   0.00896  -0.01493   0.00158   3.13639
   D60        3.13560  -0.00010  -0.00541  -0.00275  -0.00686   3.12874
   D61       -0.01998  -0.00002   0.00038  -0.00511  -0.00215  -0.02213
   D62       -0.00263   0.00057  -0.00165   0.01789   0.00736   0.00472
   D63       -3.13364   0.00018  -0.00354   0.00655  -0.00006  -3.13370
   D64       -3.12990   0.00049  -0.00761   0.02029   0.00252  -3.12738
   D65        0.02228   0.00010  -0.00950   0.00895  -0.00490   0.01738
   D66        2.86374  -0.00044   0.00096  -0.00208  -0.00010   2.86364
   D67        0.52156  -0.00062   0.00064  -0.00601  -0.00224   0.51932
   D68       -1.42839   0.00031   0.01823  -0.00176   0.01763  -1.41076
   D69       -0.29016   0.00002   0.00309   0.01116   0.00852  -0.28164
   D70       -2.63234  -0.00016   0.00278   0.00723   0.00638  -2.62596
   D71        1.70089   0.00076   0.02036   0.01148   0.02625   1.72715
   D72       -0.32230  -0.00062  -0.06369  -0.06036  -0.09376  -0.41606
   D73       -2.44494  -0.00068  -0.06015  -0.06197  -0.09109  -2.53603
   D74        1.81470  -0.00079  -0.06134  -0.06217  -0.09237   1.72233
   D75        1.78587  -0.00050  -0.06283  -0.05764  -0.09163   1.69424
   D76       -0.33677  -0.00056  -0.05930  -0.05924  -0.08896  -0.42573
   D77       -2.36032  -0.00067  -0.06049  -0.05945  -0.09024  -2.45056
   D78       -2.41021  -0.00058  -0.06170  -0.05832  -0.09088  -2.50109
   D79        1.75034  -0.00065  -0.05817  -0.05993  -0.08821   1.66213
   D80       -0.27321  -0.00076  -0.05936  -0.06014  -0.08949  -0.36269
   D81       -0.53323  -0.00035  -0.00463  -0.00392  -0.00669  -0.53992
   D82        2.56981  -0.00014  -0.00722   0.00237  -0.00618   2.56363
   D83        1.58878  -0.00001  -0.00888  -0.00149  -0.00962   1.57916
   D84       -1.59136   0.00019  -0.01147   0.00481  -0.00911  -1.60047
   D85       -2.67570  -0.00019  -0.00680  -0.00319  -0.00840  -2.68410
   D86        0.42735   0.00001  -0.00940   0.00311  -0.00789   0.41945
   D87        3.10562  -0.00069   0.00464  -0.01437  -0.00264   3.10298
   D88       -0.06695   0.00003   0.00127   0.00468   0.00363  -0.06332
   D89       -0.00305  -0.00086   0.00687  -0.01966  -0.00301  -0.00606
   D90        3.10757  -0.00014   0.00350  -0.00062   0.00326   3.11083
   D91       -3.11134   0.00062  -0.00385   0.01262   0.00254  -3.10879
   D92        0.03143   0.00010   0.00088   0.00101   0.00142   0.03285
   D93        0.00027   0.00077  -0.00585   0.01752   0.00296   0.00323
   D94       -3.14015   0.00025  -0.00112   0.00590   0.00184  -3.13831
   D95        0.00477   0.00065  -0.00547   0.01481   0.00197   0.00675
   D96       -2.89715   0.00077   0.00391   0.00981   0.00907  -2.88808
   D97       -3.10806  -0.00003  -0.00227  -0.00294  -0.00380  -3.11186
   D98        0.27321   0.00009   0.00711  -0.00795   0.00329   0.27650
   D99        0.00274  -0.00039   0.00269  -0.00904  -0.00186   0.00088
   D100       3.13169  -0.00040   0.00498  -0.00876   0.00061   3.13229
   D101      -3.14003   0.00013  -0.00202   0.00257  -0.00074  -3.14076
   D102      -0.01108   0.00012   0.00027   0.00285   0.00173  -0.00935
   D103      -0.00453  -0.00015   0.00163  -0.00338  -0.00006  -0.00459
   D104       2.86292  -0.00001  -0.00707   0.00571  -0.00414   2.85878
   D105      -3.13329  -0.00014  -0.00072  -0.00365  -0.00256  -3.13586
   D106      -0.26584  -0.00001  -0.00943   0.00544  -0.00665  -0.27248
   D107       0.98212  -0.00012  -0.01715   0.00295  -0.01598   0.96615
   D108       3.13569  -0.00024  -0.02172   0.01639  -0.01363   3.12206
   D109      -1.15468  -0.00021  -0.02680   0.02353  -0.01507  -1.16975
   D110      -1.85392  -0.00016  -0.00652  -0.00554  -0.00952  -1.86344
   D111       0.29965  -0.00028  -0.01110   0.00790  -0.00718   0.29247
   D112       2.29246  -0.00025  -0.01618   0.01504  -0.00861   2.28385
   D113      -0.37932   0.00032  -0.00762   0.01949   0.00197  -0.37735
   D114       1.73236  -0.00070   0.00251  -0.02639  -0.01059   1.72177
   D115       0.65961  -0.00055   0.00702  -0.02972  -0.00775   0.65186
   D116      -1.50488   0.00158  -0.01119   0.02473   0.00128  -1.50360
   D117      -2.29402  -0.00014  -0.01648  -0.00786  -0.02042  -2.31445
   D118       1.90037   0.00010  -0.01710  -0.01399  -0.02405   1.87631
   D119      -0.14496  -0.00060  -0.02226  -0.02608  -0.03558  -0.18054
   D120      -0.34842  -0.00112   0.00581  -0.05795  -0.02308  -0.37150
   D121      -2.43721  -0.00088   0.00520  -0.06408  -0.02671  -2.46393
   D122       1.80064  -0.00158   0.00003  -0.07617  -0.03824   1.76241
   D123       3.01372   0.00013  -0.00815   0.03072   0.00727   3.02100
   D124       0.96413   0.00066  -0.00950   0.03640   0.00883   0.97296
   D125      -1.17253   0.00001   0.00309   0.03322   0.01974  -1.15280
   D126      -1.15276   0.00015  -0.00982   0.02973   0.00495  -1.14782
   D127       3.08083   0.00068  -0.01117   0.03540   0.00651   3.08733
   D128       0.94417   0.00003   0.00142   0.03223   0.01741   0.96158
   D129       0.93058  -0.00023  -0.00429   0.02546   0.00842   0.93900
   D130      -1.11902   0.00030  -0.00564   0.03114   0.00998  -1.10904
   D131       3.02751  -0.00035   0.00695   0.02796   0.02089   3.04839
   D132      -1.01370   0.00022   0.00383   0.03232   0.01996  -0.99374
   D133      -3.07447   0.00035   0.00059   0.03101   0.01625  -3.05822
   D134       1.09737   0.00158  -0.01726   0.05848   0.01221   1.10958
   D135       1.10707   0.00001   0.01247   0.03183   0.02820   1.13527
   D136      -0.95370   0.00014   0.00923   0.03053   0.02449  -0.92921
   D137      -3.06504   0.00137  -0.00862   0.05799   0.02045  -3.04459
   D138       3.12915  -0.00083   0.01529   0.02079   0.02546  -3.12858
   D139       1.06838  -0.00070   0.01205   0.01949   0.02175   1.09013
   D140      -1.04297   0.00053  -0.00580   0.04695   0.01771  -1.02525
   D141       1.43328  -0.00132  -0.01075  -0.03937  -0.03069   1.40259
   D142      -1.70092  -0.00047   0.00965   0.02185   0.02053  -1.68039
   D143      -2.75002   0.00016  -0.03428  -0.01219  -0.04042  -2.79044
   D144       0.39896   0.00101  -0.01388   0.04903   0.01081   0.40977
   D145      -0.70036  -0.00008  -0.03030  -0.00963  -0.03527  -0.73563
   D146       2.44863   0.00077  -0.00990   0.05159   0.01595   2.46458
   D147      -0.69736  -0.00086  -0.02229  -0.07988  -0.06190  -0.75926
   D148       2.43675  -0.00171  -0.04283  -0.14190  -0.11391   2.32283
   D149       3.05165  -0.00143  -0.00975  -0.09826  -0.05868   2.99297
   D150      -0.01629   0.00027  -0.01045   0.01616  -0.00221  -0.01850
   D151      -0.08286  -0.00060   0.01018  -0.03948  -0.00973  -0.09258
   D152       3.13238   0.00110   0.00948   0.07494   0.04674  -3.10406
   D153       0.12882  -0.00024  -0.03690   0.03663  -0.01838   0.11044
   D154       2.07037  -0.00014  -0.02270   0.02754  -0.00874   2.06163
   D155      -1.91832   0.00027  -0.02212   0.03079  -0.00682  -1.92514
         Item               Value     Threshold  Converged?
 Maximum Force            0.007300     0.000450     NO 
 RMS     Force            0.001017     0.000300     NO 
 Maximum Displacement     0.478128     0.001800     NO 
 RMS     Displacement     0.090830     0.001200     NO 
 Predicted change in Energy=-2.982371D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.387987    0.745186    0.731753
      2          6           0       -4.959292    0.817607   -0.699300
      3          6           0       -4.828831   -0.512090   -1.473249
      4          6           0       -3.385663   -0.900657   -1.744374
      5          8           0       -2.585474    0.087284   -2.150442
      6          8           0       -2.961610   -2.096639   -1.598596
      7          6           0       -1.520028    4.997073    1.547740
      8          6           0       -1.486764    4.495911    0.088811
      9          6           0       -0.553606    3.333687   -0.071065
     10          6           0       -0.759434    2.035529   -0.509376
     11          7           0        0.796873    3.384932    0.312866
     12          6           0        1.359925    2.154086    0.119957
     13          7           0        0.438756    1.306637   -0.376503
     14          6           0        5.760976    1.076738    1.672793
     15          6           0        6.070484    0.052677    0.543379
     16          6           0        4.843224   -0.359217   -0.223585
     17          6           0        3.518716   -0.476909    0.167157
     18          7           0        4.839875   -0.679871   -1.589692
     19          6           0        3.558050   -0.970053   -1.982359
     20          7           0        2.728336   -0.851473   -0.933938
     21          1           0       -4.565079   -0.243502    1.170021
     22          1           0       -4.870430    1.480550    1.385303
     23          1           0       -3.306488    0.932935    0.744808
     24          1           0       -6.016259    1.107644   -0.657488
     25          1           0       -4.432964    1.593819   -1.268385
     26          1           0       -5.308216   -1.332340   -0.928509
     27          1           0       -5.328075   -0.416852   -2.448943
     28          1           0       -1.508176    4.157896    2.255046
     29          1           0       -2.433112    5.577930    1.721866
     30          1           0       -0.667939    5.652813    1.776998
     31          1           0       -2.489165    4.179342   -0.221134
     32          1           0       -1.193179    5.323006   -0.575569
     33          1           0       -1.648054    1.589350   -0.934843
     34          1           0        1.267912    4.199345    0.686247
     35          1           0        2.389388    1.918846    0.330327
     36          1           0        4.837651    1.631779    1.466705
     37          1           0        5.652507    0.582428    2.644462
     38          1           0        6.571785    1.806938    1.761879
     39          1           0        6.535898   -0.840049    0.985759
     40          1           0        6.812151    0.471067   -0.150975
     41          1           0        3.102123   -0.339127    1.151834
     42          1           0        5.655630   -0.694724   -2.191037
     43          1           0        3.270877   -1.241068   -2.985985
     44          8           0       -0.550429   -1.141744   -2.305800
     45          1           0       -1.091815   -1.966943   -2.204363
     46          1           0       -1.462087   -0.384984   -2.393043
     47          6           0       -2.786230   -1.682996    3.184410
     48          1           0       -3.052083   -1.907999    2.145398
     49          1           0       -2.922459   -2.587479    3.788657
     50          1           0       -3.496269   -0.932245    3.545116
     51          6           0       -1.334026   -1.168613    3.290281
     52          1           0       -1.118621   -0.830413    4.316226
     53          1           0       -1.191240   -0.298466    2.641919
     54          6           0       -0.303353   -2.276332    2.905744
     55          1           0       -0.471372   -3.141755    3.555859
     56          1           0        0.721191   -1.928517    3.064907
     57          6           0       -0.453912   -2.694641    1.455829
     58          8           0        0.033033   -2.029885    0.478762
     59          7           0       -1.197297   -3.788982    1.197982
     60          1           0       -1.430663   -4.028708    0.239794
     61          1           0       -1.629781   -4.328219    1.937566
     62         30           0        0.665766   -0.697168   -0.868337
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1741400      0.1045370      0.0893508
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2941.3442608901 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19641 LenP2D=   73467.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.65D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999974   -0.005595    0.000765    0.004532 Ang=  -0.83 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.45570489     A.U. after   12 cycles
            NFock= 12  Conv=0.48D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19641 LenP2D=   73467.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000659184    0.001874716   -0.002001481
      3        6          -0.000893990    0.000255135   -0.000026471
      4        6           0.001261451   -0.001603463    0.001132276
      5        8          -0.000218406    0.004453913   -0.003017130
      6        8          -0.002810347   -0.002031426    0.001049795
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.001182946   -0.000143094   -0.003445812
      9        6           0.000522161   -0.001875620   -0.002623298
     10        6           0.001257928    0.000856984    0.000872881
     11        7          -0.001438499   -0.000973774    0.000278901
     12        6          -0.001354971   -0.000462513   -0.000729577
     13        7           0.001494648    0.000510438    0.000904304
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000833979   -0.001500548    0.000301936
     16        6          -0.001798382    0.000440446   -0.000449582
     17        6           0.001485544   -0.001352777   -0.000860319
     18        7          -0.000260833   -0.001045550    0.000391867
     19        6          -0.000561690   -0.000162133    0.000189048
     20        7           0.000142535    0.001653313    0.001337821
     21        1          -0.000775175   -0.000780010    0.000944367
     22        1           0.000922221    0.001987069    0.000778529
     23        1           0.000141655   -0.001194495    0.000472484
     24        1          -0.001240422   -0.001410822   -0.000573012
     25        1          -0.001596846    0.000966942   -0.000331814
     26        1          -0.000594188   -0.000576503   -0.000769850
     27        1          -0.000010180   -0.000471684    0.000332847
     28        1          -0.001493759    0.001100340    0.000061969
     29        1           0.001072347    0.000654823    0.001063091
     30        1          -0.000288306   -0.000910291    0.000327532
     31        1           0.001500732   -0.000555849   -0.000333675
     32        1          -0.001534224   -0.001127233   -0.000449477
     33        1          -0.000121786   -0.000299313   -0.000262633
     34        1           0.000171488    0.000039004   -0.000037067
     35        1           0.000171327    0.000299478   -0.000447268
     36        1           0.001086472    0.000788336   -0.000175611
     37        1          -0.001051810    0.000019325   -0.000220257
     38        1           0.000507278   -0.000625133    0.000977792
     39        1           0.001165962    0.000790300   -0.000603327
     40        1          -0.001187371    0.000281337   -0.000316895
     41        1          -0.000281418   -0.000274375   -0.000231090
     42        1          -0.000292791   -0.000062851    0.000005909
     43        1           0.000125769    0.000143645   -0.000120912
     44        8           0.005350630    0.001411839   -0.002121984
     45        1           0.003140889   -0.000333256   -0.000183057
     46        1          -0.002131618   -0.001984231    0.002622177
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000615026   -0.000840921    0.000490832
     49        1          -0.001009725   -0.001236768    0.000924466
     50        1          -0.000088795    0.000762346    0.000829480
     51        6          -0.000224865   -0.001661741    0.000509436
     52        1          -0.000116687   -0.003023427   -0.001903163
     53        1          -0.000007599    0.001912683   -0.002024866
     54        6           0.000673048    0.001048649    0.001277134
     55        1           0.001239474   -0.001168903    0.000951818
     56        1           0.001073303    0.001380071   -0.000145853
     57        6          -0.004095185    0.000343003   -0.005194577
     58        8           0.004359042    0.001283815    0.010720783
     59        7          -0.001821387   -0.004715273   -0.000247020
     60        1          -0.000207753    0.001426659   -0.002293907
     61        1           0.000719554    0.000696634    0.000289375
     62       30          -0.000994114   -0.000604918   -0.004555230
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010720783 RMS     0.001618421

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.009065628 RMS     0.001340001
 Search for a local minimum.
 Step number  16 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   15   16
 DE= -3.10D-03 DEPred=-2.98D-03 R= 1.04D+00
 TightC=F SS=  1.41D+00  RLast= 6.59D-01 DXNew= 5.0454D+00 1.9779D+00
 Trust test= 1.04D+00 RLast= 6.59D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00021   0.00222   0.00256   0.00315   0.00326
     Eigenvalues ---    0.00347   0.00429   0.00465   0.00680   0.00766
     Eigenvalues ---    0.00817   0.00866   0.00956   0.01087   0.01283
     Eigenvalues ---    0.01318   0.01647   0.01685   0.01728   0.02005
     Eigenvalues ---    0.02295   0.02316   0.02346   0.02405   0.02439
     Eigenvalues ---    0.02490   0.02531   0.02569   0.02631   0.02714
     Eigenvalues ---    0.02725   0.02962   0.03291   0.03397   0.03561
     Eigenvalues ---    0.03930   0.03950   0.04003   0.04260   0.04429
     Eigenvalues ---    0.04674   0.04686   0.04882   0.05093   0.05327
     Eigenvalues ---    0.05380   0.05400   0.05403   0.05418   0.05453
     Eigenvalues ---    0.05479   0.05539   0.05547   0.05604   0.05725
     Eigenvalues ---    0.05774   0.06989   0.07566   0.07850   0.08134
     Eigenvalues ---    0.08368   0.08782   0.09069   0.09244   0.09332
     Eigenvalues ---    0.09443   0.09859   0.11451   0.11855   0.12253
     Eigenvalues ---    0.12364   0.12734   0.12824   0.12883   0.13439
     Eigenvalues ---    0.13779   0.14715   0.15585   0.15748   0.15982
     Eigenvalues ---    0.15987   0.15994   0.15995   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16002   0.16005   0.16015   0.16033   0.16097
     Eigenvalues ---    0.16223   0.16294   0.16487   0.18669   0.19940
     Eigenvalues ---    0.20296   0.21141   0.21532   0.21594   0.22277
     Eigenvalues ---    0.22375   0.22752   0.22876   0.23173   0.23497
     Eigenvalues ---    0.23799   0.24404   0.24589   0.24688   0.25006
     Eigenvalues ---    0.25933   0.27947   0.28356   0.28378   0.28620
     Eigenvalues ---    0.28947   0.29246   0.29520   0.31383   0.32483
     Eigenvalues ---    0.32602   0.34703   0.36070   0.37017   0.37099
     Eigenvalues ---    0.37213   0.37222   0.37224   0.37227   0.37228
     Eigenvalues ---    0.37229   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37233   0.37234
     Eigenvalues ---    0.37238   0.37255   0.37292   0.38339   0.40807
     Eigenvalues ---    0.43509   0.43666   0.46590   0.47148   0.47475
     Eigenvalues ---    0.47684   0.47687   0.47922   0.50552   0.50892
     Eigenvalues ---    0.51421   0.58321   0.58668   0.59827   0.61133
     Eigenvalues ---    0.64723   0.75457   0.79251   0.862441000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.47580045D-03 EMin= 2.10831666D-04
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.17334283 RMS(Int)=  0.03340322
 Iteration  2 RMS(Cart)=  0.05219687 RMS(Int)=  0.01119255
 Iteration  3 RMS(Cart)=  0.02645387 RMS(Int)=  0.00163220
 Iteration  4 RMS(Cart)=  0.00057608 RMS(Int)=  0.00127413
 Iteration  5 RMS(Cart)=  0.00001008 RMS(Int)=  0.00127405
 New curvilinear step failed, DQL= 1.62D-07 SP=-1.24D-02.
 ITry= 1 IFail=1 DXMaxC= 1.25D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.18512176 RMS(Int)=  0.03053397
 Iteration  2 RMS(Cart)=  0.05026013 RMS(Int)=  0.00663968
 Iteration  3 RMS(Cart)=  0.01183488 RMS(Int)=  0.00123363
 Iteration  4 RMS(Cart)=  0.00029602 RMS(Int)=  0.00119178
 Iteration  5 RMS(Cart)=  0.00000567 RMS(Int)=  0.00119178
 Iteration  6 RMS(Cart)=  0.00000007 RMS(Int)=  0.00119178
 ITry= 2 IFail=0 DXMaxC= 1.21D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41445  -0.00080   0.00000   0.00000   0.00000  -8.41445
    Y1        1.14108  -0.00034   0.00000   0.00000   0.00000   1.14108
    Z1        1.49737  -0.00250   0.00000   0.00000   0.00000   1.49737
    X7       -2.79382   0.00074   0.00000   0.00000   0.00000  -2.79382
    Y7        8.99110  -0.00217   0.00000   0.00000   0.00000   8.99110
    Z7        3.25689  -0.00471   0.00000   0.00000   0.00000   3.25689
   X14       10.67113   0.00100   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936  -0.00117   0.00000   0.00000   0.00000   1.10936
   Z14        4.16563  -0.00001   0.00000   0.00000   0.00000   4.16563
   X47       -5.76900   0.00019   0.00000   0.00000   0.00000  -5.76900
   Y47       -3.52320  -0.00394   0.00000   0.00000   0.00000  -3.52320
   Z47        6.28748   0.00056   0.00000   0.00000   0.00000   6.28748
    R1        2.91505   0.00477  -0.01694   0.00680  -0.01012   2.90493
    R2        2.07091   0.00123  -0.00145   0.00309   0.00097   2.07187
    R3        2.07064   0.00141  -0.00334   0.00154  -0.00130   2.06934
    R4        2.07445   0.00000  -0.00066   0.00029  -0.00106   2.07339
    R5        2.91785   0.00251  -0.00523   0.00249  -0.00357   2.91428
    R6        2.07272   0.00077  -0.00050   0.00221   0.00148   2.07420
    R7        2.07301  -0.00001   0.00235   0.00096   0.00322   2.07622
    R8        2.87041   0.00292  -0.00745   0.00351  -0.00502   2.86539
    R9        2.06954   0.00034  -0.00151   0.00021  -0.00132   2.06822
   R10        2.07895  -0.00034   0.00086   0.00016   0.00101   2.07996
   R11        2.52207   0.00352   0.00506   0.00821   0.01249   2.53456
   R12        2.41371   0.00176  -0.01218  -0.00268  -0.01560   2.39811
   R13        2.34805   0.00229  -0.14077  -0.02811  -0.16585   2.18220
   R14        3.72228   0.00277   0.11803   0.07910   0.18858   3.91086
   R15        2.91578   0.00688  -0.01626   0.01583  -0.00174   2.91405
   R16        2.07409  -0.00073  -0.00036  -0.00241  -0.00363   2.07046
   R17        2.07133  -0.00039   0.00089  -0.00066   0.00128   2.07261
   R18        2.07750  -0.00067   0.00331  -0.00087   0.00252   2.08003
   R19        2.83277   0.00127  -0.00161   0.00171  -0.00109   2.83168
   R20        2.07103  -0.00111   0.00224  -0.00179   0.00063   2.07166
   R21        2.08014  -0.00106   0.00183  -0.00165   0.00035   2.08049
   R22        2.61827  -0.00109   0.00039  -0.00106  -0.00100   2.61727
   R23        2.65493  -0.00105   0.00039  -0.00105  -0.00076   2.65417
   R24        2.66217  -0.00031  -0.00033   0.00114   0.00023   2.66239
   R25        2.04383   0.00033  -0.00285  -0.00022  -0.00305   2.04078
   R26        2.58362  -0.00069   0.00179  -0.00142  -0.00001   2.58361
   R27        1.91279   0.00010  -0.00033   0.00004  -0.00030   1.91250
   R28        2.54461  -0.00191   0.00150  -0.00316  -0.00148   2.54313
   R29        2.03476  -0.00002  -0.00022   0.00001  -0.00021   2.03455
   R30        3.92257  -0.00075   0.00244  -0.00778  -0.00556   3.91700
   R31        2.93977   0.00142  -0.00903   0.00014  -0.00879   2.93098
   R32        2.07274  -0.00042   0.00231  -0.00043   0.00176   2.07450
   R33        2.07030  -0.00004   0.00047  -0.00005   0.00109   2.07139
   R34        2.06883   0.00009  -0.00035   0.00017  -0.00077   2.06807
   R35        2.84343   0.00049  -0.00447  -0.00018  -0.00431   2.83912
   R36        2.07807  -0.00047   0.00205  -0.00037   0.00171   2.07978
   R37        2.07633  -0.00056   0.00145  -0.00043   0.00107   2.07740
   R38        2.61906  -0.00133   0.00250  -0.00024   0.00314   2.62221
   R39        2.65174  -0.00025   0.00021  -0.00040  -0.00041   2.65132
   R40        2.65734  -0.00129   0.00391  -0.00007   0.00438   2.66172
   R41        2.03716  -0.00013   0.00057  -0.00023   0.00037   2.03752
   R42        2.59207  -0.00062  -0.00130  -0.00161  -0.00320   2.58887
   R43        1.91534  -0.00024   0.00043  -0.00029   0.00017   1.91551
   R44        2.53651  -0.00064   0.00206  -0.00040   0.00164   2.53816
   R45        2.03809   0.00005  -0.00004   0.00004  -0.00001   2.03808
   R46        3.91055  -0.00111   0.00777  -0.00262   0.00577   3.91632
   R47        1.87487   0.00003  -0.00928  -0.00378  -0.01228   1.86259
   R48        2.24505   0.00265   0.08250   0.03683   0.11581   2.36087
   R49        3.65606  -0.00202   0.02729   0.00570   0.03214   3.68820
   R50        2.07082  -0.00017  -0.00209  -0.00058  -0.00323   2.06760
   R51        2.07161   0.00170  -0.00463   0.00253  -0.00147   2.07014
   R52        2.06827   0.00084   0.00005   0.00240   0.00073   2.06900
   R53        2.91820   0.00083   0.00243   0.00168   0.00617   2.92438
   R54        2.08157  -0.00273   0.00380  -0.00284   0.00125   2.08282
   R55        2.06829   0.00270  -0.00369   0.00480   0.00063   2.06893
   R56        2.95015   0.00098   0.00180  -0.00010   0.00324   2.95339
   R57        2.06995   0.00121  -0.00392   0.00099  -0.00303   2.06693
   R58        2.06664   0.00138  -0.00353   0.00268  -0.00112   2.06552
   R59        2.86585   0.00069  -0.00150   0.00077  -0.00125   2.86461
   R60        2.41536  -0.00271  -0.00075  -0.00430  -0.00508   2.41028
   R61        2.54706   0.00328  -0.00786   0.00070  -0.00723   2.53983
   R62        3.77527   0.00242  -0.01122   0.01510   0.00187   3.77715
   R63        1.91791   0.00189  -0.00124   0.00249   0.00100   1.91891
   R64        1.91302  -0.00050   0.00021  -0.00087  -0.00057   1.91245
    A1        1.93213   0.00021  -0.00262   0.00199  -0.00087   1.93126
    A2        1.93773   0.00051  -0.00734  -0.00129  -0.00910   1.92862
    A3        1.94752   0.00055  -0.00089   0.00044  -0.00035   1.94717
    A4        1.87108  -0.00006  -0.00014   0.00263   0.00200   1.87308
    A5        1.88468  -0.00056   0.00282  -0.00191   0.00178   1.88645
    A6        1.88799  -0.00073   0.00872  -0.00186   0.00704   1.89503
    A7        1.97499   0.00178   0.00516   0.00881   0.01119   1.98619
    A8        1.91128  -0.00010  -0.00423  -0.00271  -0.00581   1.90547
    A9        1.91430   0.00001  -0.00163   0.00745   0.00537   1.91967
   A10        1.90525  -0.00122  -0.00018  -0.01234  -0.01077   1.89447
   A11        1.88471  -0.00063   0.00140   0.00206   0.00362   1.88833
   A12        1.87028   0.00006  -0.00073  -0.00394  -0.00450   1.86578
   A13        1.97147   0.00233  -0.00538   0.01100   0.00252   1.97400
   A14        1.93766  -0.00001  -0.00136   0.00218   0.00065   1.93832
   A15        1.90885  -0.00060  -0.01042  -0.00829  -0.01694   1.89191
   A16        1.88923  -0.00088   0.00550   0.00211   0.00792   1.89715
   A17        1.87025  -0.00079   0.00110  -0.00551  -0.00325   1.86701
   A18        1.88319  -0.00018   0.01163  -0.00221   0.00937   1.89257
   A19        2.02038   0.00103  -0.01788  -0.00375  -0.02073   1.99965
   A20        2.13482  -0.00153   0.01813  -0.00047   0.01706   2.15188
   A21        2.12798   0.00050  -0.00020   0.00414   0.00264   2.13062
   A22        1.89665  -0.00166   0.02374   0.00160   0.02430   1.92096
   A23        1.79097   0.00025  -0.01180  -0.00930  -0.02109   1.76988
   A24        1.93988   0.00083  -0.00965  -0.00098  -0.01000   1.92988
   A25        1.91802   0.00167  -0.00433   0.00593   0.00038   1.91840
   A26        1.95434  -0.00004   0.00797   0.00152   0.00927   1.96361
   A27        1.88788  -0.00134   0.00900  -0.00335   0.00606   1.89394
   A28        1.88946  -0.00035   0.00155   0.00158   0.00375   1.89321
   A29        1.87176  -0.00090  -0.00417  -0.00508  -0.00937   1.86239
   A30        1.94560   0.00262  -0.00570   0.00812  -0.00109   1.94451
   A31        1.91932  -0.00007  -0.00112   0.00511   0.00384   1.92316
   A32        1.90963  -0.00001  -0.00283   0.00065  -0.00092   1.90871
   A33        1.89152  -0.00111   0.00136  -0.00046   0.00166   1.89318
   A34        1.93067  -0.00135   0.00471  -0.00670  -0.00063   1.93005
   A35        1.86533  -0.00022   0.00404  -0.00732  -0.00285   1.86247
   A36        2.30189   0.00159  -0.00790   0.00933   0.00060   2.30250
   A37        2.14237  -0.00107   0.00927  -0.00744   0.00202   2.14439
   A38        1.83737  -0.00051  -0.00156  -0.00191  -0.00286   1.83450
   A39        1.90560   0.00019   0.00326   0.00111   0.00367   1.90927
   A40        2.25625   0.00014  -0.00736  -0.00179  -0.00865   2.24761
   A41        2.12054  -0.00034   0.00425   0.00064   0.00513   2.12567
   A42        1.90125   0.00045  -0.00036   0.00138   0.00063   1.90188
   A43        2.18643  -0.00011  -0.00014  -0.00077  -0.00071   2.18572
   A44        2.19537  -0.00033   0.00039  -0.00049   0.00006   2.19543
   A45        1.91439  -0.00013   0.00148   0.00047   0.00171   1.91610
   A46        2.16864  -0.00011   0.00124  -0.00011   0.00123   2.16987
   A47        2.20011   0.00024  -0.00262  -0.00042  -0.00291   2.19720
   A48        1.86606   0.00001  -0.00296  -0.00106  -0.00364   1.86242
   A49        2.17747  -0.00074   0.00310  -0.00368   0.00007   2.17755
   A50        2.23965   0.00073  -0.00005   0.00475   0.00349   2.24313
   A51        1.94355   0.00049  -0.00775   0.00014  -0.00759   1.93597
   A52        1.94614   0.00001   0.00269  -0.00004   0.00225   1.94839
   A53        1.92921   0.00008  -0.00335  -0.00087  -0.00388   1.92533
   A54        1.88769  -0.00020   0.00608   0.00118   0.00682   1.89451
   A55        1.87677  -0.00026   0.00122   0.00029   0.00193   1.87870
   A56        1.87769  -0.00017   0.00157  -0.00069   0.00090   1.87858
   A57        1.96924  -0.00019  -0.00396   0.00119  -0.00213   1.96711
   A58        1.90344   0.00042  -0.00195   0.00359   0.00156   1.90501
   A59        1.92030  -0.00015   0.00348  -0.00270   0.00027   1.92057
   A60        1.90501   0.00003  -0.00104   0.00200   0.00054   1.90555
   A61        1.90994   0.00006   0.00232  -0.00228   0.00008   1.91002
   A62        1.85216  -0.00016   0.00144  -0.00192  -0.00021   1.85195
   A63        2.29030  -0.00038   0.00259   0.00295   0.00652   2.29682
   A64        2.16607   0.00041  -0.00500  -0.00386  -0.00975   2.15632
   A65        1.82635  -0.00003   0.00243   0.00102   0.00333   1.82969
   A66        1.91666   0.00017  -0.00200  -0.00089  -0.00327   1.91339
   A67        2.23442   0.00033  -0.00165   0.00286   0.00102   2.23545
   A68        2.13183  -0.00048   0.00396  -0.00173   0.00251   2.13435
   A69        1.90632  -0.00011  -0.00178  -0.00105  -0.00265   1.90368
   A70        2.18834   0.00022  -0.00064   0.00108   0.00027   2.18860
   A71        2.18852  -0.00011   0.00242  -0.00003   0.00233   2.19086
   A72        1.91279  -0.00030   0.00300   0.00120   0.00437   1.91716
   A73        2.17534  -0.00001  -0.00028  -0.00166  -0.00193   2.17341
   A74        2.19501   0.00031  -0.00266   0.00046  -0.00240   2.19261
   A75        1.86262   0.00027  -0.00166  -0.00036  -0.00208   1.86055
   A76        2.11243   0.00068   0.01880   0.01136   0.03024   2.14267
   A77        2.27504  -0.00093  -0.02001  -0.00932  -0.02967   2.24538
   A78        1.68966   0.00029   0.01759  -0.01038   0.00710   1.69675
   A79        2.04675  -0.00339  -0.01530  -0.04224  -0.05372   1.99302
   A80        1.97205   0.00031  -0.02493  -0.01579  -0.04240   1.92965
   A81        2.21955  -0.00012  -0.04789  -0.01275  -0.05736   2.16219
   A82        2.74287   0.00096   0.02336   0.02898   0.04802   2.79089
   A83        1.89976  -0.00098  -0.00060  -0.00782  -0.00783   1.89193
   A84        1.87123   0.00017  -0.00101   0.00522   0.00508   1.87631
   A85        1.94072   0.00144  -0.00516   0.00977   0.00325   1.94397
   A86        1.87935  -0.00022   0.00399  -0.00232   0.00230   1.88164
   A87        1.93253   0.00074  -0.00057   0.00525   0.00294   1.93548
   A88        1.93799  -0.00122   0.00357  -0.01051  -0.00579   1.93219
   A89        1.92839  -0.00282   0.00719  -0.01106  -0.00336   1.92504
   A90        1.92505  -0.00258   0.00488  -0.00170   0.00191   1.92695
   A91        1.94724   0.00907  -0.01125   0.03106   0.01943   1.96666
   A92        1.85682   0.00215  -0.00852   0.00327  -0.00511   1.85170
   A93        1.89459  -0.00386   0.02174  -0.01059   0.01137   1.90596
   A94        1.90929  -0.00235  -0.01373  -0.01263  -0.02579   1.88350
   A95        1.88929   0.00077  -0.00498   0.01492   0.00956   1.89885
   A96        1.93584  -0.00160   0.01242  -0.01362  -0.00006   1.93578
   A97        1.94515   0.00178  -0.02179  -0.00573  -0.02869   1.91645
   A98        1.88452   0.00008   0.00268   0.00019   0.00255   1.88707
   A99        1.91164  -0.00001   0.00110   0.01320   0.01308   1.92471
   A100       1.89640  -0.00106   0.01124  -0.00836   0.00448   1.90087
   A101       2.15265  -0.00417   0.00690  -0.01591  -0.01103   2.14162
   A102       2.05060   0.00489  -0.00810   0.01357   0.00045   2.05105
   A103       2.07848  -0.00070  -0.00167   0.00028  -0.00491   2.07357
   A104       2.95731   0.00563   0.10847   0.07050   0.16266   3.11997
   A105       2.09348  -0.00163   0.00126  -0.01058  -0.01323   2.08025
   A106       2.12745  -0.00010  -0.00348  -0.00584  -0.01370   2.11375
   A107       2.05521   0.00163  -0.00734   0.00924  -0.00421   2.05100
   A108       1.76043  -0.00069   0.00460  -0.00344   0.00095   1.76138
   A109       1.90617   0.00072  -0.00053   0.01775   0.01739   1.92357
   A110       2.03708  -0.00008  -0.01550  -0.02116  -0.03889   1.99819
   A111       2.19674   0.00024   0.00123  -0.00457  -0.00380   2.19295
   A112       1.86221   0.00183   0.03263   0.01837   0.05383   1.91605
   A113       1.71996  -0.00195  -0.02427  -0.01066  -0.03566   1.68430
    D1       -0.61622  -0.00032  -0.23997  -0.02102  -0.25948  -0.87570
    D2        1.51354  -0.00074  -0.23973  -0.03282  -0.26993   1.24360
    D3       -2.72183  -0.00071  -0.24405  -0.03483  -0.27568  -2.99751
    D4       -2.69224  -0.00071  -0.23333  -0.02476  -0.25560  -2.94784
    D5       -0.56249  -0.00113  -0.23309  -0.03656  -0.26605  -0.82854
    D6        1.48533  -0.00111  -0.23741  -0.03857  -0.27179   1.21354
    D7        1.48334  -0.00051  -0.23877  -0.02180  -0.25805   1.22529
    D8       -2.67009  -0.00093  -0.23853  -0.03359  -0.26851  -2.93859
    D9       -0.62227  -0.00091  -0.24285  -0.03561  -0.27425  -0.89652
   D10       -1.14239  -0.00024  -0.02400  -0.01650  -0.03824  -1.18063
   D11        0.98350   0.00028  -0.02169  -0.00429  -0.02560   0.95790
   D12        3.05962  -0.00033  -0.01477  -0.01094  -0.02434   3.03528
   D13        3.00766  -0.00044  -0.02196  -0.01007  -0.03052   2.97715
   D14       -1.14964   0.00008  -0.01964   0.00214  -0.01787  -1.16751
   D15        0.92649  -0.00053  -0.01272  -0.00451  -0.01661   0.90987
   D16        0.97994   0.00048  -0.02177   0.00004  -0.02145   0.95849
   D17        3.10583   0.00100  -0.01946   0.01225  -0.00880   3.09702
   D18       -1.10124   0.00039  -0.01253   0.00561  -0.00754  -1.10878
   D19       -0.75524   0.00017  -0.06060  -0.01724  -0.07663  -0.83187
   D20        2.39029   0.00053  -0.03686   0.00618  -0.03255   2.35773
   D21       -2.90816  -0.00075  -0.05924  -0.02896  -0.08500  -2.99316
   D22        0.23736  -0.00040  -0.03550  -0.00553  -0.04092   0.19644
   D23        1.34812   0.00031  -0.07613  -0.02459  -0.09831   1.24981
   D24       -1.78955   0.00067  -0.05239  -0.00116  -0.05422  -1.84377
   D25       -3.08691  -0.00056   0.01376   0.00773   0.01961  -3.06730
   D26        0.05077  -0.00092  -0.00997  -0.01561  -0.02384   0.02694
   D27        3.08085  -0.00015  -0.02958  -0.03249  -0.05798   3.02287
   D28       -0.05658   0.00022  -0.00447  -0.00761  -0.01062  -0.06719
   D29       -0.46481   0.00184   0.03890   0.04684   0.08116  -0.38365
   D30        0.30695   0.00061   0.01496   0.03485   0.04392   0.35087
   D31       -0.70172  -0.00077  -0.27195  -0.01778  -0.28814  -0.98986
   D32        1.39660  -0.00051  -0.27470  -0.00967  -0.28421   1.11239
   D33       -2.84281  -0.00082  -0.27212  -0.01519  -0.28598  -3.12879
   D34       -2.79093  -0.00072  -0.27419  -0.01685  -0.28957  -3.08051
   D35       -0.69262  -0.00046  -0.27694  -0.00874  -0.28564  -0.97826
   D36        1.35115  -0.00077  -0.27436  -0.01426  -0.28741   1.06374
   D37        1.41397  -0.00067  -0.27119  -0.01539  -0.28399   1.12997
   D38       -2.77091  -0.00041  -0.27394  -0.00728  -0.28005  -3.05096
   D39       -0.72713  -0.00072  -0.27136  -0.01280  -0.28183  -1.00896
   D40        2.11018   0.00002   0.00529   0.00058   0.00483   2.11501
   D41       -0.96206  -0.00005   0.00955   0.00110   0.01012  -0.95194
   D42       -0.00442  -0.00080   0.00936  -0.01056  -0.00036  -0.00478
   D43       -3.07666  -0.00087   0.01362  -0.01004   0.00493  -3.07173
   D44       -2.04402   0.00088   0.00105   0.00232   0.00247  -2.04156
   D45        1.16693   0.00081   0.00531   0.00284   0.00775   1.17468
   D46       -3.06707  -0.00028   0.01727   0.00082   0.01946  -3.04761
   D47        0.11750  -0.00001   0.01314   0.00170   0.01478   0.13228
   D48        0.01406  -0.00025   0.01394   0.00011   0.01500   0.02906
   D49       -3.08455   0.00002   0.00980   0.00098   0.01031  -3.07424
   D50        3.07690   0.00049  -0.00859   0.00283  -0.00705   3.06985
   D51       -0.04787   0.00005  -0.00117  -0.00494  -0.00608  -0.05395
   D52       -0.01119   0.00035  -0.00496   0.00276  -0.00306  -0.01424
   D53       -3.13596  -0.00009   0.00246  -0.00502  -0.00208  -3.13804
   D54       -0.01195   0.00006  -0.01798  -0.00297  -0.02160  -0.03355
   D55        3.12662   0.00022  -0.00383  -0.00024  -0.00594   3.12068
   D56        3.09062  -0.00017  -0.01458  -0.00383  -0.01771   3.07292
   D57       -0.05399  -0.00001  -0.00043  -0.00110  -0.00204  -0.05604
   D58        0.00407  -0.00033  -0.00625  -0.00476  -0.01054  -0.00647
   D59        3.13639  -0.00046   0.00317  -0.01250  -0.00744   3.12895
   D60        3.12874   0.00012  -0.01373   0.00307  -0.01154   3.11720
   D61       -0.02213  -0.00001  -0.00430  -0.00468  -0.00843  -0.03056
   D62        0.00472   0.00016   0.01471   0.00471   0.01948   0.02421
   D63       -3.13370  -0.00001  -0.00013   0.00187   0.00304  -3.13066
   D64       -3.12738   0.00030   0.00504   0.01262   0.01629  -3.11110
   D65        0.01738   0.00013  -0.00980   0.00979  -0.00015   0.01722
   D66        2.86364  -0.00057  -0.00020   0.01010   0.00896   2.87260
   D67        0.51932  -0.00084  -0.00448   0.00719   0.00216   0.52148
   D68       -1.41076   0.00116   0.03526   0.02055   0.05642  -1.35434
   D69       -0.28164  -0.00037   0.01704   0.01340   0.02812  -0.25352
   D70       -2.62596  -0.00064   0.01276   0.01050   0.02132  -2.60464
   D71        1.72715   0.00136   0.05250   0.02385   0.07559   1.80273
   D72       -0.41606  -0.00065  -0.18752  -0.02800  -0.21196  -0.62802
   D73       -2.53603  -0.00086  -0.18218  -0.03386  -0.21234  -2.74837
   D74        1.72233  -0.00082  -0.18474  -0.03209  -0.21314   1.50919
   D75        1.69424  -0.00056  -0.18326  -0.02642  -0.20696   1.48728
   D76       -0.42573  -0.00076  -0.17792  -0.03228  -0.20734  -0.63307
   D77       -2.45056  -0.00073  -0.18048  -0.03051  -0.20815  -2.65870
   D78       -2.50109  -0.00071  -0.18175  -0.02789  -0.20695  -2.70803
   D79        1.66213  -0.00091  -0.17642  -0.03374  -0.20733   1.45480
   D80       -0.36269  -0.00088  -0.17898  -0.03197  -0.20813  -0.57083
   D81       -0.53992  -0.00040  -0.01338  -0.01194  -0.02488  -0.56480
   D82        2.56363  -0.00025  -0.01236  -0.00770  -0.02024   2.54339
   D83        1.57916   0.00002  -0.01924  -0.00518  -0.02392   1.55524
   D84       -1.60047   0.00018  -0.01822  -0.00094  -0.01928  -1.61975
   D85       -2.68410  -0.00012  -0.01681  -0.00762  -0.02382  -2.70792
   D86        0.41945   0.00004  -0.01579  -0.00338  -0.01918   0.40027
   D87        3.10298  -0.00052  -0.00527  -0.00944  -0.01429   3.08869
   D88       -0.06332  -0.00001   0.00726   0.00175   0.00883  -0.05449
   D89       -0.00606  -0.00066  -0.00601  -0.01297  -0.01805  -0.02411
   D90        3.11083  -0.00015   0.00652  -0.00178   0.00507   3.11590
   D91       -3.10879   0.00048   0.00508   0.00854   0.01325  -3.09555
   D92        0.03285   0.00007   0.00284  -0.00001   0.00303   0.03588
   D93        0.00323   0.00059   0.00592   0.01190   0.01698   0.02021
   D94       -3.13831   0.00018   0.00368   0.00336   0.00676  -3.13155
   D95        0.00675   0.00049   0.00395   0.00942   0.01264   0.01939
   D96       -2.88808   0.00061   0.01813   0.00509   0.02370  -2.86438
   D97       -3.11186   0.00001  -0.00760  -0.00107  -0.00887  -3.12073
   D98        0.27650   0.00013   0.00658  -0.00540   0.00219   0.27869
   D99        0.00088  -0.00031  -0.00371  -0.00654  -0.00978  -0.00890
   D100       3.13229  -0.00032   0.00121  -0.00629  -0.00462   3.12767
   D101      -3.14076   0.00010  -0.00147   0.00201   0.00046  -3.14030
   D102      -0.00935   0.00009   0.00345   0.00225   0.00562  -0.00373
   D103      -0.00459  -0.00011  -0.00011  -0.00167  -0.00165  -0.00624
   D104       2.85878   0.00010  -0.00828   0.00745  -0.00154   2.85724
   D105      -3.13586  -0.00009  -0.00513  -0.00190  -0.00689   3.14044
   D106      -0.27248   0.00012  -0.01329   0.00722  -0.00678  -0.27926
   D107       0.96615  -0.00020  -0.03195  -0.00464  -0.03861   0.92754
   D108       3.12206   0.00031  -0.02727   0.01396  -0.01556   3.10650
   D109      -1.16975  -0.00055  -0.03014   0.01312  -0.01802  -1.18777
   D110      -1.86344  -0.00033  -0.01903  -0.01270  -0.03239  -1.89583
   D111       0.29247   0.00018  -0.01435   0.00590  -0.00934   0.28313
   D112       2.28385  -0.00068  -0.01722   0.00506  -0.01180   2.27205
   D113      -0.37735  -0.00024   0.00393  -0.01291  -0.00822  -0.38557
   D114       1.72177  -0.00116  -0.02118  -0.05745  -0.07540   1.64637
   D115       0.65186  -0.00087  -0.01549  -0.02029  -0.03358   0.61829
   D116      -1.50360   0.00277   0.00256   0.04176   0.04053  -1.46307
   D117      -2.31445   0.00002  -0.04084  -0.01132  -0.05113  -2.36558
   D118       1.87631   0.00009  -0.04811  -0.02085  -0.06753   1.80878
   D119      -0.18054  -0.00077  -0.07116  -0.03360  -0.10613  -0.28667
   D120      -0.37150  -0.00160  -0.04616  -0.06393  -0.10219  -0.47369
   D121      -2.46393  -0.00152  -0.05342  -0.07346  -0.11859  -2.58252
   D122       1.76241  -0.00239  -0.07647  -0.08621  -0.15719   1.60521
   D123       3.02100   0.00017   0.01454   0.01211   0.02595   3.04694
   D124       0.97296   0.00082   0.01766   0.01587   0.03310   1.00606
   D125      -1.15280  -0.00056   0.03947   0.01198   0.05146  -1.10134
   D126      -1.14782   0.00040   0.00989   0.01238   0.02023  -1.12759
   D127       3.08733   0.00106   0.01301   0.01613   0.02738   3.11472
   D128       0.96158  -0.00033   0.03482   0.01225   0.04574   1.00732
   D129       0.93900  -0.00018   0.01684   0.00605   0.02125   0.96025
   D130      -1.10904   0.00047   0.01996   0.00980   0.02841  -1.08063
   D131       3.04839  -0.00091   0.04177   0.00592   0.04676   3.09515
   D132      -0.99374   0.00011   0.03992   0.00654   0.04503  -0.94872
   D133      -3.05822   0.00047   0.03250   0.00508   0.03604  -3.02218
   D134       1.10958   0.00170   0.02443   0.02907   0.04964   1.15922
   D135       1.13527  -0.00020   0.05639   0.00549   0.06162   1.19689
   D136      -0.92921   0.00016   0.04897   0.00403   0.05263  -0.87657
   D137      -3.04459   0.00139   0.04090   0.02802   0.06623  -2.97836
   D138      -3.12858  -0.00105   0.05092  -0.00330   0.04777  -3.08081
   D139       1.09013  -0.00069   0.04350  -0.00476   0.03879   1.12892
   D140      -1.02525   0.00054   0.03543   0.01922   0.05239  -0.97287
   D141       1.40259  -0.00090  -0.06138  -0.02084  -0.08165   1.32094
   D142      -1.68039  -0.00150   0.04107   0.02044   0.05910  -1.62128
   D143      -2.79044   0.00119  -0.08084   0.00280  -0.07956  -2.87000
   D144       0.40977   0.00059   0.02161   0.04407   0.06120   0.47096
   D145      -0.73563   0.00067  -0.07054   0.00570  -0.06625  -0.80187
   D146       2.46458   0.00007   0.03190   0.04697   0.07451   2.53909
   D147      -0.75926  -0.00246  -0.12380  -0.06762  -0.18191  -0.94117
   D148       2.32283  -0.00169  -0.22782  -0.10910  -0.32423   1.99860
   D149       2.99297  -0.00065  -0.11735  -0.07046  -0.18081   2.81216
   D150      -0.01850   0.00016  -0.00442  -0.00507  -0.01032  -0.02882
   D151      -0.09258  -0.00109  -0.01945  -0.03042  -0.04549  -0.13808
   D152      -3.10406  -0.00028   0.09348   0.03498   0.12500  -2.97906
   D153       0.11044  -0.00075  -0.03676  -0.00368  -0.03722   0.07322
   D154       2.06163  -0.00043  -0.01748  -0.00687  -0.02238   2.03925
   D155      -1.92514  -0.00034  -0.01364  -0.00921  -0.02139  -1.94653
         Item               Value     Threshold  Converged?
 Maximum Force            0.009142     0.000450     NO 
 RMS     Force            0.001304     0.000300     NO 
 Maximum Displacement     1.208304     0.001800     NO 
 RMS     Displacement     0.236286     0.001200     NO 
 Predicted change in Energy=-8.250453D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.348505    0.823411    0.803456
      2          6           0       -4.845691    0.918769   -0.648015
      3          6           0       -4.759169   -0.411063   -1.424127
      4          6           0       -3.333281   -0.857654   -1.682136
      5          8           0       -2.527915    0.099578   -2.165873
      6          8           0       -2.934948   -2.050238   -1.510387
      7          6           0       -1.410880    5.046519    1.514297
      8          6           0       -1.361773    4.560112    0.051798
      9          6           0       -0.453637    3.378074   -0.101381
     10          6           0       -0.679315    2.091155   -0.560873
     11          7           0        0.886448    3.386956    0.319073
     12          6           0        1.420059    2.142599    0.129235
     13          7           0        0.487794    1.321206   -0.387754
     14          6           0        5.809400    1.017097    1.684597
     15          6           0        6.085794   -0.072301    0.615746
     16          6           0        4.848989   -0.473082   -0.137172
     17          6           0        3.518088   -0.544632    0.248898
     18          7           0        4.850255   -0.839050   -1.491621
     19          6           0        3.563255   -1.089237   -1.888938
     20          7           0        2.724561   -0.914396   -0.854513
     21          1           0       -4.817440   -0.023599    1.317986
     22          1           0       -4.612235    1.729173    1.359490
     23          1           0       -3.260455    0.689629    0.849061
     24          1           0       -5.889967    1.256787   -0.649925
     25          1           0       -4.264586    1.673750   -1.195228
     26          1           0       -5.286852   -1.210447   -0.894635
     27          1           0       -5.234885   -0.271372   -2.406803
     28          1           0       -1.723090    4.234201    2.179951
     29          1           0       -2.128355    5.870521    1.610087
     30          1           0       -0.440077    5.430030    1.863593
     31          1           0       -2.364738    4.273574   -0.285503
     32          1           0       -1.033742    5.386885   -0.596995
     33          1           0       -1.566510    1.683620   -1.022456
     34          1           0        1.369240    4.184039    0.713805
     35          1           0        2.437959    1.877114    0.358460
     36          1           0        5.047034    1.725204    1.334602
     37          1           0        5.470100    0.578630    2.630184
     38          1           0        6.720875    1.586419    1.891328
     39          1           0        6.513602   -0.959509    1.106770
     40          1           0        6.847656    0.280770   -0.093757
     41          1           0        3.097718   -0.359284    1.224333
     42          1           0        5.671421   -0.899001   -2.082864
     43          1           0        3.277092   -1.378109   -2.887857
     44          8           0       -0.507281   -1.114610   -2.382165
     45          1           0       -1.012911   -1.953418   -2.271567
     46          1           0       -1.488696   -0.341980   -2.407825
     47          6           0       -2.770870   -1.577057    3.298660
     48          1           0       -3.123840   -1.650280    2.265625
     49          1           0       -3.076493   -2.482912    3.833520
     50          1           0       -3.281538   -0.726414    3.761648
     51          6           0       -1.235600   -1.392237    3.358522
     52          1           0       -0.911052   -1.223766    4.398274
     53          1           0       -0.936389   -0.500117    2.798837
     54          6           0       -0.458180   -2.613025    2.768729
     55          1           0       -0.792673   -3.522375    3.276202
     56          1           0        0.617131   -2.507497    2.933881
     57          6           0       -0.718622   -2.716674    1.278988
     58          8           0       -0.173794   -1.938014    0.428306
     59          7           0       -1.728441   -3.508180    0.878762
     60          1           0       -2.115281   -3.384938   -0.051988
     61          1           0       -2.276790   -4.034388    1.547052
     62         30           0        0.665187   -0.683835   -0.882522
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1745033      0.1051768      0.0892651
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2948.6170407835 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19618 LenP2D=   73577.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.65D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999866   -0.005573    0.003927    0.014872 Ang=  -1.87 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.46460150     A.U. after   14 cycles
            NFock= 14  Conv=0.54D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19618 LenP2D=   73577.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000661895    0.004250351   -0.002048564
      3        6          -0.000877584    0.000318610    0.000468922
      4        6          -0.000851333    0.004851377   -0.006031845
      5        8          -0.008991219    0.005021666    0.001502763
      6        8          -0.001154406   -0.006867985    0.005624755
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.002754628    0.001919021   -0.003669131
      9        6           0.000891527   -0.003313348   -0.002281863
     10        6          -0.000009824    0.000357133    0.002036975
     11        7          -0.000958653   -0.000588732    0.000105436
     12        6          -0.001212749   -0.000982258    0.000904207
     13        7           0.001365223    0.002720386   -0.002572359
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.001914167   -0.002661107    0.001537773
     16        6          -0.002624521   -0.001573071   -0.000029332
     17        6           0.002197962    0.000773741   -0.002944297
     18        7          -0.001405205    0.000717776    0.000995897
     19        6          -0.001834810   -0.001437308   -0.001045360
     20        7           0.001446223    0.001117104    0.001763424
     21        1          -0.000599425   -0.000847467    0.001025257
     22        1           0.001307305    0.001782100    0.001391379
     23        1           0.000744667   -0.000235942    0.000569850
     24        1          -0.000832917   -0.000543569   -0.000187598
     25        1          -0.001427412   -0.000045034    0.000249668
     26        1          -0.000754316   -0.000933205   -0.000822039
     27        1           0.000260918   -0.001964963    0.000644524
     28        1          -0.000273931    0.000672357    0.001360659
     29        1          -0.000078361   -0.000788339    0.000929647
     30        1          -0.000799052   -0.001202676   -0.000789042
     31        1           0.001086600    0.000142585    0.000451104
     32        1          -0.000730953   -0.000949758   -0.000243250
     33        1          -0.000711628   -0.001440833    0.000762356
     34        1           0.000405150   -0.000015329   -0.000038627
     35        1           0.000163205    0.000380477    0.000145924
     36        1           0.001211120    0.000505589    0.000364964
     37        1          -0.001160467    0.000090395   -0.000578365
     38        1           0.000583704   -0.000593045    0.001272278
     39        1           0.001223157    0.001291251   -0.000354860
     40        1          -0.001355733    0.000634432   -0.000066442
     41        1          -0.000322457   -0.000518617   -0.000363435
     42        1          -0.000481908    0.000053246    0.000008950
     43        1          -0.000041443    0.000169370   -0.000211967
     44        8           0.011511182    0.001991429    0.002101238
     45        1           0.003838608   -0.001931572   -0.001886441
     46        1           0.002987591   -0.004129295   -0.000642366
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000842353    0.000431844   -0.000300859
     49        1          -0.000862777   -0.001420203    0.001567176
     50        1          -0.000187468    0.000481516    0.000657247
     51        6           0.000199694   -0.000195284    0.000169614
     52        1          -0.000778098   -0.003742637   -0.002621906
     53        1          -0.000770396    0.003249747   -0.001147194
     54        6           0.003448101   -0.001568381    0.001674847
     55        1           0.000714207   -0.002565866    0.000655887
     56        1           0.001416473    0.001357841    0.000917935
     57        6          -0.016078971    0.009684505   -0.000474098
     58        8           0.014439951    0.000333094    0.008103370
     59        7          -0.004439424   -0.005850484    0.002032962
     60        1          -0.001518221    0.002401921   -0.008713193
     61        1           0.002326630   -0.002496342    0.000211221
     62       30          -0.003298476   -0.002746704   -0.006422642
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.016078971 RMS     0.002874529

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011525168 RMS     0.002047217
 Search for a local minimum.
 Step number  17 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   16   17
 DE= -8.90D-03 DEPred=-8.25D-03 R= 1.08D+00
 TightC=F SS=  1.41D+00  RLast= 1.52D+00 DXNew= 5.0454D+00 4.5453D+00
 Trust test= 1.08D+00 RLast= 1.52D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00050   0.00223   0.00257   0.00314   0.00327
     Eigenvalues ---    0.00348   0.00405   0.00459   0.00666   0.00768
     Eigenvalues ---    0.00830   0.00871   0.00994   0.01083   0.01149
     Eigenvalues ---    0.01289   0.01594   0.01648   0.01691   0.01758
     Eigenvalues ---    0.02033   0.02310   0.02320   0.02356   0.02411
     Eigenvalues ---    0.02454   0.02506   0.02562   0.02626   0.02719
     Eigenvalues ---    0.02724   0.02885   0.03191   0.03506   0.03544
     Eigenvalues ---    0.03880   0.03923   0.04027   0.04333   0.04586
     Eigenvalues ---    0.04684   0.04704   0.04894   0.05088   0.05342
     Eigenvalues ---    0.05366   0.05391   0.05407   0.05428   0.05470
     Eigenvalues ---    0.05499   0.05585   0.05595   0.05623   0.05703
     Eigenvalues ---    0.05817   0.06964   0.07574   0.07954   0.08295
     Eigenvalues ---    0.08398   0.08768   0.08857   0.09198   0.09383
     Eigenvalues ---    0.09459   0.10435   0.11380   0.11999   0.12306
     Eigenvalues ---    0.12396   0.12724   0.12802   0.12884   0.13602
     Eigenvalues ---    0.14330   0.14765   0.15677   0.15832   0.15945
     Eigenvalues ---    0.15986   0.15990   0.15995   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16004   0.16023   0.16056   0.16147
     Eigenvalues ---    0.16218   0.16463   0.16765   0.18297   0.20287
     Eigenvalues ---    0.20692   0.20982   0.21475   0.21684   0.22252
     Eigenvalues ---    0.22489   0.22780   0.22874   0.23254   0.23369
     Eigenvalues ---    0.23835   0.24291   0.24598   0.24812   0.25111
     Eigenvalues ---    0.26412   0.27961   0.28375   0.28457   0.28771
     Eigenvalues ---    0.28819   0.29506   0.29640   0.30918   0.32438
     Eigenvalues ---    0.32532   0.34285   0.36052   0.37007   0.37101
     Eigenvalues ---    0.37193   0.37216   0.37223   0.37227   0.37228
     Eigenvalues ---    0.37229   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37231   0.37233   0.37236
     Eigenvalues ---    0.37247   0.37255   0.37347   0.38314   0.40616
     Eigenvalues ---    0.43536   0.43680   0.46521   0.47169   0.47652
     Eigenvalues ---    0.47686   0.47740   0.48227   0.50542   0.50879
     Eigenvalues ---    0.51339   0.58408   0.58608   0.59876   0.61222
     Eigenvalues ---    0.63653   0.74989   0.79386   0.883181000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-7.50837801D-03 EMin= 5.01162776D-04
 Quartic linear search produced a step of  0.46303.
 New curvilinear step failed, DQL= 6.85D+00 SP=-1.68D-01.
 ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 6.86D+00 SP=-1.64D-01.
 ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 6.86D+00 SP=-1.60D-01.
 ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 6.87D+00 SP=-1.56D-01.
 ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 6.88D+00 SP=-1.51D-01.
 ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 6.88D+00 SP=-1.45D-01.
 ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 6.89D+00 SP=-1.36D-01.
 ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 6.90D+00 SP=-1.23D-01.
 ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 6.92D+00 SP=-1.09D-01.
 ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 6.93D+00 SP=-9.24D-02.
 ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.04739822 RMS(Int)=  0.37981017 XScale=  0.13838196
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00947964 RMS(Int)=  0.04969159 XScale= 25.05585739
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00947928 RMS(Int)=  0.04766558 XScale= 12.48271358
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00947864 RMS(Int)=  0.04603551 XScale=  7.14153837
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00948244 RMS(Int)=  0.37787873 XScale=  0.13920496
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00834455 RMS(Int)=  0.37627588 XScale=  0.13982386
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00166891 RMS(Int)=  0.04618689 XScale=  5.63577706
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00166969 RMS(Int)=  0.04837109 XScale=  3.16871951
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00167233 RMS(Int)=  0.30074810 XScale=  0.17611286
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00164557 RMS(Int)=  0.29256904 XScale=  0.18121273
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00032911 RMS(Int)=  0.05003252 XScale=  2.56476114
 RedQX1 iteration     6 Try  2 RMS(Cart)=  0.00032938 RMS(Int)=  0.05358190 XScale=  1.91585971
 RedQX1 iteration     6 Try  3 RMS(Cart)=  0.00032984 RMS(Int)=  0.06349379 XScale=  1.22562502
 RedQX1 iteration     6 Try  4 RMS(Cart)=  0.00033086 RMS(Int)=  0.11241952 XScale=  0.51831118
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00032927 RMS(Int)=  0.11184631 XScale=  0.52156431
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00006585 RMS(Int)=  0.06744129 XScale=  1.08824842
 RedQX1 iteration     8 Try  2 RMS(Cart)=  0.00006592 RMS(Int)=  0.07284676 XScale=  0.94967376
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00006590 RMS(Int)=  0.07284470 XScale=  0.94971868
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00001318 RMS(Int)=  0.06837759 XScale=  1.06085314
 RedQX1 iteration    10 Try  2 RMS(Cart)=  0.00001318 RMS(Int)=  0.06937525 XScale=  1.03340940
 RedQX1 iteration    10 Try  3 RMS(Cart)=  0.00001319 RMS(Int)=  0.07043979 XScale=  1.00591943
 RedQX1 iteration    10 Try  4 RMS(Cart)=  0.00001319 RMS(Int)=  0.07157732 XScale=  0.97838581
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00001319 RMS(Int)=  0.07157709 XScale=  0.97839111
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00000264 RMS(Int)=  0.07066080 XScale=  1.00042715
 RedQX1 iteration    12 Try  2 RMS(Cart)=  0.00000264 RMS(Int)=  0.07088477 XScale=  0.99493313
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00000264 RMS(Int)=  0.07088477 XScale=  0.99493320
 RedQX1 iteration    14 Try  1 RMS(Cart)=  0.00000053 RMS(Int)=  0.07070534 XScale=  0.99932890
 RedQX1 iteration    14 Try  2 RMS(Cart)=  0.00000053 RMS(Int)=  0.07075000 XScale=  0.99823059
 RedQX1 iteration    15 Try  1 RMS(Cart)=  0.00000053 RMS(Int)=  0.07075000 XScale=  0.99823059
 RedQX1 iteration    16 Try  1 RMS(Cart)=  0.00000011 RMS(Int)=  0.07071426 XScale=  0.99910926
 RedQX1 iteration    16 Try  2 RMS(Cart)=  0.00000011 RMS(Int)=  0.07072319 XScale=  0.99888962
 RedQX1 iteration    17 Try  1 RMS(Cart)=  0.00000011 RMS(Int)=  0.07072319 XScale=  0.99888962
 RedQX1 iteration    18 Try  1 RMS(Cart)=  0.00000002 RMS(Int)=  0.07071605 XScale=  0.99906533
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000674 RMS(Int)=  0.00014825 XScale=  0.07027947
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000135 RMS(Int)=  0.00003130 XScale=  0.35074744
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000027 RMS(Int)=  0.00001191 XScale=  1.75308740
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41445  -0.00002   0.00000   0.00000  -0.00003  -8.41448
    Y1        1.14108   0.00059   0.00000   0.00000   0.00004   1.14113
    Z1        1.49737  -0.00199   0.00000   0.00000   0.00000   1.49737
    X7       -2.79382   0.00174   0.00000   0.00000  -0.00001  -2.79384
    Y7        8.99110  -0.00225   0.00000   0.00000   0.00006   8.99116
    Z7        3.25689  -0.00286   0.00000   0.00000  -0.00003   3.25686
   X14       10.67113   0.00055   0.00000   0.00000  -0.00002  10.67111
   Y14        1.10936  -0.00189   0.00000   0.00000  -0.00003   1.10933
   Z14        4.16563   0.00059   0.00000   0.00000   0.00002   4.16565
   X47       -5.76900  -0.00275   0.00000   0.00000   0.00006  -5.76894
   Y47       -3.52320  -0.00290   0.00000   0.00000  -0.00007  -3.52327
   Z47        6.28748  -0.00001   0.00000   0.00000   0.00001   6.28749
    R1        2.90493   0.00517  -0.00469   0.01388   0.00138   2.90631
    R2        2.07187   0.00138   0.00045   0.00316   0.00066   2.07254
    R3        2.06934   0.00185  -0.00060   0.00218   0.00040   2.06974
    R4        2.07339   0.00082  -0.00049  -0.00223  -0.00034   2.07305
    R5        2.91428   0.00486  -0.00165   0.00004  -0.00019   2.91409
    R6        2.07420   0.00062   0.00069   0.00305   0.00063   2.07483
    R7        2.07622  -0.00095   0.00149   0.00089   0.00041   2.07663
    R8        2.86539   0.00343  -0.00232   0.00567   0.00048   2.86587
    R9        2.06822   0.00071  -0.00061   0.00092   0.00008   2.06830
   R10        2.07996  -0.00098   0.00047   0.00100   0.00023   2.08020
   R11        2.53456   0.00151   0.00578   0.00816   0.00215   2.53672
   R12        2.39811   0.00736  -0.00722  -0.00223  -0.00132   2.39679
   R13        2.18220   0.01153  -0.07679   0.07210  -0.00057   2.18163
   R14        3.91086   0.00396   0.08732   0.13247   0.03081   3.94167
   R15        2.91405   0.00465  -0.00080   0.03447   0.00477   2.91881
   R16        2.07046   0.00038  -0.00168  -0.00506  -0.00029   2.07017
   R17        2.07261  -0.00049   0.00059  -0.00075   0.00037   2.07299
   R18        2.08003  -0.00138   0.00117  -0.00220   0.00046   2.08049
   R19        2.83168   0.00158  -0.00050   0.00344   0.00037   2.83205
   R20        2.07166  -0.00118   0.00029  -0.00293  -0.00023   2.07143
   R21        2.08049  -0.00083   0.00016  -0.00326  -0.00035   2.08015
   R22        2.61727  -0.00115  -0.00046  -0.00101  -0.00012   2.61715
   R23        2.65417  -0.00046  -0.00035  -0.00179  -0.00023   2.65394
   R24        2.66239  -0.00123   0.00010   0.00191   0.00031   2.66270
   R25        2.04078   0.00072  -0.00141  -0.00081  -0.00017   2.04061
   R26        2.58361  -0.00092  -0.00001  -0.00176  -0.00025   2.58336
   R27        1.91250   0.00016  -0.00014   0.00019   0.00008   1.91257
   R28        2.54313  -0.00125  -0.00069  -0.00458  -0.00067   2.54246
   R29        2.03455   0.00009  -0.00010   0.00005   0.00001   2.03456
   R30        3.91700  -0.00083  -0.00258  -0.01238  -0.00208   3.91493
   R31        2.93098   0.00162  -0.00407   0.00061  -0.00045   2.93053
   R32        2.07450  -0.00060   0.00081  -0.00093   0.00030   2.07480
   R33        2.07139  -0.00010   0.00050   0.00051   0.00043   2.07182
   R34        2.06807   0.00049  -0.00035  -0.00007   0.00016   2.06822
   R35        2.83912   0.00264  -0.00200  -0.00147  -0.00046   2.83866
   R36        2.07978  -0.00079   0.00079  -0.00041   0.00007   2.07985
   R37        2.07740  -0.00075   0.00049  -0.00027   0.00005   2.07745
   R38        2.62221  -0.00238   0.00146   0.00040   0.00031   2.62252
   R39        2.65132   0.00012  -0.00019  -0.00022  -0.00006   2.65127
   R40        2.66172  -0.00175   0.00203   0.00052   0.00041   2.66212
   R41        2.03752  -0.00027   0.00017  -0.00024   0.00000   2.03753
   R42        2.58887   0.00005  -0.00148  -0.00269  -0.00057   2.58830
   R43        1.91551  -0.00041   0.00008  -0.00016   0.00000   1.91551
   R44        2.53816  -0.00148   0.00076   0.00029   0.00016   2.53832
   R45        2.03808   0.00017   0.00000   0.00011   0.00003   2.03811
   R46        3.91632  -0.00126   0.00267  -0.00592  -0.00029   3.91604
   R47        1.86259   0.00151  -0.00569  -0.00090  -0.00080   1.86180
   R48        2.36087   0.00593   0.05362   0.03907   0.01311   2.37397
   R49        3.68820  -0.00575   0.01488   0.02264   0.00536   3.69356
   R50        2.06760   0.00050  -0.00149  -0.00134   0.00037   2.06797
   R51        2.07014   0.00217  -0.00068   0.00436   0.00085   2.07098
   R52        2.06900   0.00073   0.00034   0.00303   0.00176   2.07076
   R53        2.92438  -0.00127   0.00286   0.00366   0.00228   2.92665
   R54        2.08282  -0.00321   0.00058  -0.00262   0.00053   2.08335
   R55        2.06893   0.00297   0.00029   0.00706   0.00133   2.07026
   R56        2.95339   0.00098   0.00150  -0.00078   0.00142   2.95482
   R57        2.06693   0.00217  -0.00140   0.00020   0.00031   2.06724
   R58        2.06552   0.00167  -0.00052   0.00407   0.00106   2.06658
   R59        2.86461   0.00214  -0.00058   0.00307   0.00166   2.86626
   R60        2.41028   0.00188  -0.00235  -0.00382  -0.00028   2.41000
   R61        2.53983   0.00833  -0.00335  -0.00270   0.00133   2.54117
   R62        3.77715  -0.00010   0.00087   0.02482   0.00408   3.78122
   R63        1.91891   0.00897   0.00046   0.01283   0.00477   1.92368
   R64        1.91245   0.00007  -0.00026  -0.00093   0.00009   1.91254
    A1        1.93126   0.00049  -0.00040   0.00622   0.00085   1.93210
    A2        1.92862   0.00118  -0.00422  -0.00251  -0.00093   1.92769
    A3        1.94717   0.00019  -0.00016   0.00378   0.00044   1.94760
    A4        1.87308  -0.00033   0.00093   0.00162   0.00035   1.87343
    A5        1.88645  -0.00044   0.00082  -0.00465  -0.00054   1.88591
    A6        1.89503  -0.00117   0.00326  -0.00476  -0.00017   1.89486
    A7        1.98619   0.00065   0.00518   0.01312   0.00243   1.98862
    A8        1.90547   0.00017  -0.00269  -0.00102  -0.00043   1.90504
    A9        1.91967  -0.00018   0.00248   0.01045   0.00176   1.92142
   A10        1.89447  -0.00044  -0.00499  -0.02154  -0.00366   1.89082
   A11        1.88833  -0.00021   0.00168   0.00290   0.00070   1.88903
   A12        1.86578  -0.00004  -0.00208  -0.00540  -0.00109   1.86469
   A13        1.97400   0.00223   0.00117   0.01660   0.00232   1.97632
   A14        1.93832   0.00004   0.00030   0.00359   0.00058   1.93889
   A15        1.89191   0.00046  -0.00785  -0.01205  -0.00273   1.88918
   A16        1.89715  -0.00121   0.00367   0.00175   0.00078   1.89793
   A17        1.86701  -0.00105  -0.00150  -0.00672  -0.00108   1.86593
   A18        1.89257  -0.00061   0.00434  -0.00443  -0.00003   1.89253
   A19        1.99965   0.00287  -0.00960  -0.00055  -0.00139   1.99826
   A20        2.15188  -0.00276   0.00790  -0.00900  -0.00019   2.15169
   A21        2.13062  -0.00005   0.00122   0.00783   0.00119   2.13181
   A22        1.92096  -0.00082   0.01125  -0.00755   0.00049   1.92145
   A23        1.76988   0.00151  -0.00976   0.00362  -0.00090   1.76898
   A24        1.92988   0.00196  -0.00463  -0.00049  -0.00072   1.92916
   A25        1.91840   0.00116   0.00017   0.01389   0.00171   1.92011
   A26        1.96361  -0.00138   0.00429   0.00545   0.00133   1.96493
   A27        1.89394  -0.00150   0.00280  -0.00959  -0.00081   1.89312
   A28        1.89321  -0.00060   0.00174  -0.00085   0.00016   1.89337
   A29        1.86239   0.00025  -0.00434  -0.00940  -0.00179   1.86061
   A30        1.94451   0.00196  -0.00051   0.01799   0.00228   1.94679
   A31        1.92316  -0.00103   0.00178   0.00973   0.00164   1.92480
   A32        1.90871   0.00043  -0.00043   0.00481   0.00066   1.90937
   A33        1.89318  -0.00070   0.00077  -0.00433  -0.00049   1.89269
   A34        1.93005  -0.00080  -0.00029  -0.01512  -0.00209   1.92795
   A35        1.86247   0.00003  -0.00132  -0.01450  -0.00221   1.86027
   A36        2.30250   0.00066   0.00028   0.01570   0.00220   2.30470
   A37        2.14439  -0.00081   0.00093  -0.01046  -0.00138   2.14301
   A38        1.83450   0.00014  -0.00133  -0.00464  -0.00076   1.83374
   A39        1.90927  -0.00052   0.00170   0.00317   0.00057   1.90985
   A40        2.24761   0.00117  -0.00400  -0.00421  -0.00108   2.24653
   A41        2.12567  -0.00066   0.00238   0.00126   0.00055   2.12622
   A42        1.90188   0.00007   0.00029   0.00297   0.00040   1.90228
   A43        2.18572   0.00028  -0.00033  -0.00162  -0.00023   2.18549
   A44        2.19543  -0.00035   0.00003  -0.00110  -0.00014   2.19530
   A45        1.91610  -0.00060   0.00079   0.00078   0.00023   1.91633
   A46        2.16987  -0.00014   0.00057   0.00001   0.00006   2.16993
   A47        2.19720   0.00073  -0.00135  -0.00078  -0.00028   2.19691
   A48        1.86242   0.00094  -0.00168  -0.00317  -0.00063   1.86179
   A49        2.17755  -0.00177   0.00003  -0.00148  -0.00022   2.17733
   A50        2.24313   0.00084   0.00162   0.00445   0.00080   2.24394
   A51        1.93597   0.00092  -0.00351   0.00022  -0.00046   1.93551
   A52        1.94839  -0.00038   0.00104  -0.00011   0.00010   1.94849
   A53        1.92533   0.00018  -0.00180  -0.00054  -0.00043   1.92490
   A54        1.89451  -0.00035   0.00316   0.00062   0.00055   1.89506
   A55        1.87870  -0.00032   0.00089   0.00103   0.00031   1.87901
   A56        1.87858  -0.00008   0.00041  -0.00119  -0.00003   1.87855
   A57        1.96711   0.00043  -0.00098   0.00036  -0.00007   1.96704
   A58        1.90501  -0.00002   0.00072   0.00684   0.00106   1.90607
   A59        1.92057  -0.00070   0.00013  -0.00322  -0.00045   1.92012
   A60        1.90555   0.00016   0.00025   0.00233   0.00035   1.90590
   A61        1.91002   0.00004   0.00004  -0.00453  -0.00063   1.90939
   A62        1.85195   0.00007  -0.00010  -0.00182  -0.00026   1.85169
   A63        2.29682  -0.00020   0.00302   0.00544   0.00124   2.29806
   A64        2.15632   0.00136  -0.00451  -0.00732  -0.00171   2.15461
   A65        1.82969  -0.00116   0.00154   0.00205   0.00050   1.83019
   A66        1.91339   0.00102  -0.00151  -0.00213  -0.00053   1.91286
   A67        2.23545   0.00003   0.00047   0.00528   0.00081   2.23625
   A68        2.13435  -0.00105   0.00116  -0.00312  -0.00028   2.13407
   A69        1.90368   0.00085  -0.00123  -0.00217  -0.00048   1.90320
   A70        2.18860  -0.00020   0.00012   0.00168   0.00025   2.18885
   A71        2.19086  -0.00065   0.00108   0.00034   0.00020   2.19105
   A72        1.91716  -0.00148   0.00202   0.00226   0.00061   1.91777
   A73        2.17341   0.00073  -0.00089  -0.00276  -0.00051   2.17289
   A74        2.19261   0.00075  -0.00111   0.00050  -0.00010   2.19251
   A75        1.86055   0.00078  -0.00096  -0.00070  -0.00025   1.86030
   A76        2.14267   0.00069   0.01400   0.01938   0.00471   2.14738
   A77        2.24538  -0.00148  -0.01374  -0.01726  -0.00437   2.24101
   A78        1.69675   0.00031   0.00329  -0.01014  -0.00101   1.69574
   A79        1.99302  -0.00669  -0.02488  -0.06779  -0.01284   1.98018
   A80        1.92965   0.00126  -0.01963  -0.03754  -0.00824   1.92141
   A81        2.16219   0.00060  -0.02656  -0.01831  -0.00610   2.15609
   A82        2.79089  -0.00197   0.02224   0.02444   0.00633   2.79722
   A83        1.89193  -0.00010  -0.00362  -0.01484  -0.00301   1.88892
   A84        1.87631  -0.00030   0.00235   0.01058   0.00175   1.87806
   A85        1.94397   0.00121   0.00150   0.01337   0.00247   1.94644
   A86        1.88164  -0.00020   0.00106  -0.00172   0.00030   1.88194
   A87        1.93548   0.00001   0.00136   0.00933   0.00124   1.93672
   A88        1.93219  -0.00067  -0.00268  -0.01716  -0.00281   1.92939
   A89        1.92504  -0.00183  -0.00155  -0.01722  -0.00220   1.92283
   A90        1.92695  -0.00307   0.00088   0.00016  -0.00025   1.92670
   A91        1.96666   0.00716   0.00899   0.04084   0.00696   1.97362
   A92        1.85170   0.00193  -0.00237   0.00516   0.00009   1.85179
   A93        1.90596  -0.00442   0.00526  -0.00964  -0.00071   1.90525
   A94        1.88350  -0.00008  -0.01194  -0.02157  -0.00434   1.87915
   A95        1.89885   0.00066   0.00443   0.01624   0.00335   1.90221
   A96        1.93578  -0.00308  -0.00003  -0.01567  -0.00233   1.93345
   A97        1.91645   0.00441  -0.01328  -0.00965  -0.00347   1.91298
   A98        1.88707   0.00039   0.00118   0.00179   0.00007   1.88714
   A99        1.92471  -0.00156   0.00605   0.01892   0.00323   1.92794
   A100       1.90087  -0.00091   0.00207  -0.01118  -0.00076   1.90011
   A101       2.14162  -0.00164  -0.00511  -0.02622  -0.00465   2.13697
   A102       2.05105   0.00714   0.00021   0.02313   0.00367   2.05472
   A103       2.07357  -0.00470  -0.00227  -0.00676  -0.00209   2.07148
   A104       3.11997   0.00556   0.07532   0.08239   0.02136   3.14133
   A105       2.08025  -0.00185  -0.00613  -0.02344  -0.00354   2.07671
   A106       2.11375   0.00072  -0.00634  -0.01344  -0.00307   2.11068
   A107       2.05100   0.00173  -0.00195   0.01389   0.00035   2.05135
   A108       1.76138  -0.00142   0.00044  -0.00313  -0.00045   1.76093
   A109       1.92357   0.00329   0.00805   0.02441   0.00463   1.92819
   A110       1.99819  -0.00149  -0.01801  -0.03743  -0.00792   1.99027
   A111       2.19295  -0.00061  -0.00176  -0.00969  -0.00163   2.19131
   A112       1.91605   0.00577   0.02493   0.03935   0.00915   1.92519
   A113       1.68430  -0.00558  -0.01651  -0.01944  -0.00502   1.67928
    D1       -0.87570  -0.00015  -0.12015   0.01729  -0.01425  -0.88995
    D2        1.24360  -0.00014  -0.12499  -0.00226  -0.01762   1.22598
    D3       -2.99751  -0.00019  -0.12765  -0.00338  -0.01817  -3.01568
    D4       -2.94784  -0.00079  -0.11835   0.01294  -0.01463  -2.96247
    D5       -0.82854  -0.00079  -0.12319  -0.00661  -0.01800  -0.84654
    D6        1.21354  -0.00083  -0.12585  -0.00772  -0.01855   1.19498
    D7        1.22529  -0.00025  -0.11949   0.01815  -0.01407   1.21121
    D8       -2.93859  -0.00024  -0.12433  -0.00140  -0.01744  -2.95604
    D9       -0.89652  -0.00029  -0.12699  -0.00251  -0.01800  -0.91452
   D10       -1.18063   0.00047  -0.01771  -0.01755  -0.00484  -1.18547
   D11        0.95790   0.00054  -0.01185  -0.00046  -0.00169   0.95621
   D12        3.03528   0.00011  -0.01127  -0.01128  -0.00309   3.03219
   D13        2.97715   0.00013  -0.01413  -0.00935  -0.00326   2.97389
   D14       -1.16751   0.00020  -0.00828   0.00774  -0.00010  -1.16761
   D15        0.90987  -0.00023  -0.00769  -0.00309  -0.00150   0.90837
   D16        0.95849   0.00051  -0.00993   0.00680  -0.00043   0.95806
   D17        3.09702   0.00059  -0.00408   0.02389   0.00272   3.09975
   D18       -1.10878   0.00016  -0.00349   0.01307   0.00132  -1.10746
   D19       -0.83187   0.00091  -0.03548  -0.00290  -0.00531  -0.83718
   D20        2.35773  -0.00065  -0.01507   0.03656   0.00294   2.36067
   D21       -2.99316   0.00021  -0.03936  -0.02034  -0.00825  -3.00141
   D22        0.19644  -0.00136  -0.01895   0.01912   0.00000   0.19644
   D23        1.24981   0.00211  -0.04552  -0.01245  -0.00803   1.24178
   D24       -1.84377   0.00054  -0.02511   0.02701   0.00021  -1.84356
   D25       -3.06730  -0.00168   0.00908   0.01797   0.00368  -3.06361
   D26        0.02694  -0.00022  -0.01104  -0.02147  -0.00450   0.02244
   D27        3.02287   0.00131  -0.02685  -0.04636  -0.01001   3.01286
   D28       -0.06719  -0.00044  -0.00492  -0.00374  -0.00107  -0.06826
   D29       -0.38365   0.00299   0.03758   0.06334   0.01403  -0.36962
   D30        0.35087   0.00215   0.02034   0.03328   0.00716   0.35803
   D31       -0.98986   0.00040  -0.13342  -0.00406  -0.01906  -1.00892
   D32        1.11239   0.00011  -0.13160   0.00884  -0.01707   1.09532
   D33       -3.12879  -0.00020  -0.13242  -0.00025  -0.01840   3.13599
   D34       -3.08051   0.00028  -0.13408  -0.00073  -0.01869  -3.09920
   D35       -0.97826  -0.00001  -0.13226   0.01218  -0.01670  -0.99495
   D36        1.06374  -0.00032  -0.13308   0.00308  -0.01803   1.04572
   D37        1.12997   0.00007  -0.13150  -0.00172  -0.01845   1.11152
   D38       -3.05096  -0.00022  -0.12967   0.01119  -0.01645  -3.06741
   D39       -1.00896  -0.00053  -0.13049   0.00209  -0.01778  -1.02674
   D40        2.11501  -0.00099   0.00224   0.01211   0.00198   2.11698
   D41       -0.95194  -0.00083   0.00468   0.00015   0.00066  -0.95128
   D42       -0.00478  -0.00047  -0.00016  -0.00851  -0.00119  -0.00597
   D43       -3.07173  -0.00032   0.00228  -0.02046  -0.00251  -3.07424
   D44       -2.04156   0.00035   0.00114   0.02006   0.00293  -2.03863
   D45        1.17468   0.00051   0.00359   0.00811   0.00161   1.17629
   D46       -3.04761  -0.00074   0.00901   0.00605   0.00214  -3.04547
   D47        0.13228  -0.00051   0.00684  -0.00041   0.00087   0.13315
   D48        0.02906  -0.00092   0.00694   0.01609   0.00325   0.03230
   D49       -3.07424  -0.00069   0.00477   0.00962   0.00198  -3.07226
   D50        3.06985   0.00037  -0.00327   0.01032   0.00094   3.07079
   D51       -0.05395   0.00010  -0.00281  -0.00413  -0.00097  -0.05492
   D52       -0.01424   0.00046  -0.00141   0.00023  -0.00020  -0.01444
   D53       -3.13804   0.00019  -0.00096  -0.01421  -0.00211  -3.14015
   D54       -0.03355   0.00103  -0.01000  -0.02674  -0.00515  -0.03870
   D55        3.12068   0.00034  -0.00275  -0.01153  -0.00209   3.11859
   D56        3.07292   0.00086  -0.00820  -0.02096  -0.00403   3.06889
   D57       -0.05604   0.00018  -0.00095  -0.00575  -0.00096  -0.05700
   D58       -0.00647   0.00018  -0.00488  -0.01727  -0.00307  -0.00955
   D59        3.12895  -0.00017  -0.00344  -0.01735  -0.00285   3.12610
   D60        3.11720   0.00046  -0.00534  -0.00273  -0.00115   3.11605
   D61       -0.03056   0.00010  -0.00390  -0.00281  -0.00092  -0.03149
   D62        0.02421  -0.00072   0.00902   0.02665   0.00498   0.02918
   D63       -3.13066  -0.00003   0.00141   0.01062   0.00175  -3.12891
   D64       -3.11110  -0.00036   0.00754   0.02673   0.00475  -3.10635
   D65        0.01722   0.00033  -0.00007   0.01070   0.00152   0.01875
   D66        2.87260  -0.00094   0.00415  -0.00447  -0.00004   2.87255
   D67        0.52148  -0.00127   0.00100  -0.00575  -0.00065   0.52083
   D68       -1.35434   0.00437   0.02613   0.02329   0.00693  -1.34741
   D69       -0.25352  -0.00177   0.01302   0.01422   0.00372  -0.24980
   D70       -2.60464  -0.00210   0.00987   0.01294   0.00311  -2.60152
   D71        1.80273   0.00354   0.03500   0.04198   0.01069   1.81342
   D72       -0.62802  -0.00048  -0.09814  -0.00481  -0.01427  -0.64229
   D73       -2.74837  -0.00096  -0.09832  -0.01282  -0.01542  -2.76379
   D74        1.50919  -0.00063  -0.09869  -0.01275  -0.01546   1.49373
   D75        1.48728  -0.00055  -0.09583  -0.00394  -0.01382   1.47345
   D76       -0.63307  -0.00103  -0.09601  -0.01195  -0.01497  -0.64805
   D77       -2.65870  -0.00070  -0.09638  -0.01188  -0.01502  -2.67372
   D78       -2.70803  -0.00078  -0.09582  -0.00587  -0.01409  -2.72212
   D79        1.45480  -0.00125  -0.09600  -0.01389  -0.01524   1.43956
   D80       -0.57083  -0.00093  -0.09637  -0.01382  -0.01528  -0.58611
   D81       -0.56480  -0.00039  -0.01152  -0.01987  -0.00438  -0.56918
   D82        2.54339  -0.00056  -0.00937  -0.01186  -0.00298   2.54041
   D83        1.55524  -0.00002  -0.01108  -0.00930  -0.00283   1.55241
   D84       -1.61975  -0.00019  -0.00893  -0.00129  -0.00143  -1.62119
   D85       -2.70792   0.00017  -0.01103  -0.01269  -0.00330  -2.71122
   D86        0.40027   0.00001  -0.00888  -0.00468  -0.00190   0.39837
   D87        3.08869   0.00016  -0.00662  -0.01981  -0.00369   3.08500
   D88       -0.05449  -0.00013   0.00409   0.00208   0.00085  -0.05363
   D89       -0.02411   0.00027  -0.00836  -0.02657  -0.00486  -0.02897
   D90        3.11590  -0.00003   0.00235  -0.00468  -0.00031   3.11558
   D91       -3.09555  -0.00014   0.00613   0.01669   0.00320  -3.09235
   D92        0.03588  -0.00002   0.00140   0.00134   0.00040   0.03627
   D93        0.02021  -0.00027   0.00786   0.02300   0.00430   0.02451
   D94       -3.13155  -0.00014   0.00313   0.00765   0.00150  -3.13005
   D95        0.01939  -0.00015   0.00585   0.02061   0.00368   0.02306
   D96       -2.86438   0.00010   0.01097   0.01880   0.00417  -2.86021
   D97       -3.12073   0.00012  -0.00411   0.00022  -0.00055  -3.12128
   D98        0.27869   0.00038   0.00102  -0.00159  -0.00006   0.27863
   D99       -0.00890   0.00016  -0.00453  -0.01102  -0.00217  -0.01107
   D100       3.12767   0.00007  -0.00214  -0.01166  -0.00192   3.12575
   D101      -3.14030   0.00003   0.00021   0.00435   0.00064  -3.13967
   D102      -0.00373  -0.00006   0.00260   0.00371   0.00088  -0.00285
   D103      -0.00624   0.00001  -0.00076  -0.00569  -0.00090  -0.00713
   D104       2.85724   0.00019  -0.00071   0.00377   0.00043   2.85767
   D105       3.14044   0.00010  -0.00319  -0.00503  -0.00114   3.13930
   D106      -0.27926   0.00028  -0.00314   0.00443   0.00018  -0.27908
   D107       0.92754  -0.00112  -0.01788  -0.01701  -0.00497   0.92256
   D108       3.10650   0.00171  -0.00721   0.00771   0.00000   3.10650
   D109      -1.18777  -0.00121  -0.00834   0.01033   0.00034  -1.18743
   D110      -1.89583  -0.00127  -0.01500  -0.02374  -0.00548  -1.90131
   D111       0.28313   0.00156  -0.00432   0.00097  -0.00050   0.28263
   D112       2.27205  -0.00135  -0.00546   0.00360  -0.00016   2.27188
   D113      -0.38557  -0.00190  -0.00381  -0.01231  -0.00217  -0.38774
   D114       1.64637  -0.00271  -0.03491  -0.08613  -0.01677   1.62960
   D115       0.61829  -0.00176  -0.01555  -0.03098  -0.00649   0.61179
   D116      -1.46307   0.00516   0.01877   0.06374   0.01127  -1.45180
   D117      -2.36558   0.00015  -0.02368  -0.01955  -0.00609  -2.37167
   D118       1.80878  -0.00066  -0.03127  -0.03231  -0.00890   1.79988
   D119      -0.28667  -0.00311  -0.04914  -0.06261  -0.01584  -0.30251
   D120      -0.47369  -0.00236  -0.04732  -0.09135  -0.01899  -0.49268
   D121      -2.58252  -0.00317  -0.05491  -0.10411  -0.02180  -2.60432
   D122       1.60521  -0.00562  -0.07278  -0.13440  -0.02874   1.57648
   D123       3.04694   0.00019   0.01201   0.01280   0.00350   3.05044
   D124       1.00606   0.00079   0.01533   0.01680   0.00487   1.01094
   D125      -1.10134  -0.00182   0.02383   0.01648   0.00587  -1.09547
   D126      -1.12759   0.00090   0.00937   0.00939   0.00220  -1.12539
   D127       3.11472   0.00149   0.01268   0.01339   0.00357   3.11829
   D128       1.00732  -0.00112   0.02118   0.01307   0.00457   1.01188
   D129       0.96025   0.00022   0.00984   0.00210   0.00154   0.96179
   D130      -1.08063   0.00082   0.01315   0.00610   0.00292  -1.07771
   D131       3.09515  -0.00179   0.02165   0.00578   0.00391   3.09906
   D132      -0.94872  -0.00021   0.02085   0.01789   0.00492  -0.94379
   D133      -3.02218   0.00075   0.01669   0.01495   0.00415  -3.01803
   D134       1.15922   0.00098   0.02298   0.04529   0.00884   1.16806
   D135       1.19689  -0.00084   0.02853   0.01683   0.00637   1.20325
   D136      -0.87657   0.00012   0.02437   0.01389   0.00559  -0.87098
   D137      -2.97836   0.00035   0.03067   0.04423   0.01029  -2.96807
   D138      -3.08081  -0.00090   0.02212   0.00640   0.00379  -3.07701
   D139       1.12892   0.00006   0.01796   0.00346   0.00302   1.13193
   D140      -0.97287   0.00029   0.02426   0.03380   0.00771  -0.96516
   D141       1.32094   0.00049  -0.03781  -0.01227  -0.00748   1.31346
   D142      -1.62128  -0.00371   0.02737   0.04548   0.00978  -1.61151
   D143      -2.87000   0.00312  -0.03684   0.01359  -0.00351  -2.87351
   D144       0.47096  -0.00108   0.02834   0.07134   0.01375   0.48471
   D145      -0.80187   0.00212  -0.03067   0.02016  -0.00198  -0.80385
   D146       2.53909  -0.00208   0.03450   0.07791   0.01528   2.55437
   D147      -0.94117  -0.00751  -0.08423  -0.05876   0.41002  -0.53115
   D148       1.99860  -0.00197  -0.15013  -0.11402   0.39322   2.39183
   D149       2.81216   0.00222  -0.08372  -0.08694  -0.02387   2.78829
   D150      -0.02882  -0.00039  -0.00478  -0.00106  -0.00088  -0.02970
   D151      -0.13808  -0.00210  -0.02106  -0.02903  -0.00694  -0.14502
   D152      -2.97906  -0.00472   0.05788   0.05686   0.01605  -2.96301
   D153       0.07322  -0.00326  -0.01723  -0.07082  -0.44171  -0.36849
   D154       2.03925  -0.00217  -0.01036  -0.07108  -0.44103   1.59822
   D155      -1.94653  -0.00341  -0.00990  -0.07509  -0.44154  -2.38807
         Item               Value     Threshold  Converged?
 Maximum Force            0.011558     0.000450     NO 
 RMS     Force            0.002054     0.000300     NO 
 Maximum Displacement     0.191417     0.001800     NO 
 RMS     Displacement     0.032873     0.001200     NO 
 Predicted change in Energy=-5.731684D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.344296    0.846040    0.810810
      2          6           0       -4.839749    0.921132   -0.643215
      3          6           0       -4.749165   -0.416566   -1.405011
      4          6           0       -3.322882   -0.861930   -1.664435
      5          8           0       -2.524818    0.092513   -2.168517
      6          8           0       -2.921521   -2.051531   -1.484410
      7          6           0       -1.390808    5.062805    1.493058
      8          6           0       -1.333864    4.572515    0.029477
      9          6           0       -0.432960    3.383997   -0.118073
     10          6           0       -0.661397    2.098569   -0.580171
     11          7           0        0.904032    3.385160    0.311815
     12          6           0        1.432528    2.138319    0.124966
     13          7           0        0.499108    1.321052   -0.395545
     14          6           0        5.814293    1.007500    1.690618
     15          6           0        6.086285   -0.094943    0.634434
     16          6           0        4.849030   -0.495453   -0.117400
     17          6           0        3.516655   -0.558840    0.265591
     18          7           0        4.853305   -0.872248   -1.468840
     19          6           0        3.566190   -1.115356   -1.869120
     20          7           0        2.724493   -0.928356   -0.839159
     21          1           0       -4.821912    0.012948    1.340601
     22          1           0       -4.599250    1.764742    1.349864
     23          1           0       -3.257880    0.702150    0.860137
     24          1           0       -5.886474    1.252521   -0.650415
     25          1           0       -4.263814    1.673492   -1.199856
     26          1           0       -5.273797   -1.212416   -0.867138
     27          1           0       -5.227761   -0.286547   -2.387754
     28          1           0       -1.731922    4.258976    2.154563
     29          1           0       -2.089031    5.904382    1.580188
     30          1           0       -0.416170    5.423725    1.856245
     31          1           0       -2.335661    4.293443   -0.317032
     32          1           0       -0.995000    5.395112   -0.618745
     33          1           0       -1.546988    1.697113   -1.049878
     34          1           0        1.388696    4.179866    0.709143
     35          1           0        2.448087    1.868038    0.358943
     36          1           0        5.068070    1.724901    1.324621
     37          1           0        5.456135    0.582487    2.635654
     38          1           0        6.732572    1.563426    1.904035
     39          1           0        6.508029   -0.979795    1.134946
     40          1           0        6.851565    0.246351   -0.077190
     41          1           0        3.093563   -0.364463    1.238089
     42          1           0        5.676137   -0.941194   -2.056779
     43          1           0        3.281966   -1.408333   -2.867412
     44          8           0       -0.494611   -1.118877   -2.396678
     45          1           0       -0.994715   -1.959386   -2.277923
     46          1           0       -1.486227   -0.347794   -2.413979
     47          6           0       -2.775568   -1.543467    3.322191
     48          1           0       -3.147887   -1.599335    2.294671
     49          1           0       -3.102826   -2.443622    3.854785
     50          1           0       -3.250588   -0.679444    3.800313
     51          6           0       -1.233412   -1.406469    3.361060
     52          1           0       -0.890953   -1.258427    4.398474
     53          1           0       -0.915084   -0.517088    2.806210
     54          6           0       -0.492850   -2.639136    2.747049
     55          1           0       -0.845087   -3.548843    3.242083
     56          1           0        0.586435   -2.561737    2.905444
     57          6           0       -0.766295   -2.706626    1.256668
     58          8           0       -0.208332   -1.919723    0.422468
     59          7           0       -1.807557   -3.451181    0.844717
     60          1           0       -2.204297   -3.277581   -0.076541
     61          1           0       -2.371377   -3.968690    1.506968
     62         30           0        0.667121   -0.684719   -0.886005
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1747258      0.1052283      0.0892339
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2949.7684364425 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73597.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.65D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996    0.001199    0.000919    0.002484 Ang=   0.33 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.46584919     A.U. after   11 cycles
            NFock= 11  Conv=0.54D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73597.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001067632    0.004333841   -0.001812116
      3        6          -0.000609251    0.000293158    0.000636187
      4        6          -0.001243757    0.006957662   -0.007584673
      5        8          -0.008498692    0.002975704    0.002401128
      6        8          -0.000927803   -0.006951490    0.005539888
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.002775085    0.002293554   -0.003035923
      9        6           0.001066708   -0.003190261   -0.001933568
     10        6          -0.000487782    0.000121404    0.002230536
     11        7          -0.000671272   -0.000402089    0.000065863
     12        6          -0.001068271   -0.001051383    0.001400907
     13        7           0.001239182    0.003168356   -0.003482057
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.001990736   -0.002680822    0.001648029
     16        6          -0.002575810   -0.002060844    0.000133939
     17        6           0.002200838    0.001310152   -0.003244829
     18        7          -0.001609141    0.001136722    0.001040251
     19        6          -0.001990210   -0.001616997   -0.001323296
     20        7           0.001625475    0.000770187    0.001739036
     21        1          -0.000566799   -0.000636947    0.000858148
     22        1           0.001283354    0.001602925    0.001317618
     23        1           0.000921974   -0.000134727    0.000517720
     24        1          -0.000618269   -0.000408682   -0.000010591
     25        1          -0.001314271   -0.000257370    0.000451754
     26        1          -0.000717116   -0.000916887   -0.000780870
     27        1           0.000365562   -0.002152638    0.000660518
     28        1          -0.000165722    0.000523351    0.001405371
     29        1          -0.000171590   -0.000970947    0.000590860
     30        1          -0.000842145   -0.001343618   -0.001046337
     31        1           0.000844390    0.000166951    0.000734216
     32        1          -0.000593925   -0.000677355   -0.000116707
     33        1          -0.000815484   -0.001599603    0.000999548
     34        1           0.000391700   -0.000052977   -0.000038562
     35        1           0.000115797    0.000364237    0.000287805
     36        1           0.001243006    0.000422455    0.000431320
     37        1          -0.001108018    0.000150800   -0.000699042
     38        1           0.000510334   -0.000595506    0.001270197
     39        1           0.001181824    0.001345750   -0.000256715
     40        1          -0.001325112    0.000656676   -0.000045677
     41        1          -0.000278546   -0.000529414   -0.000353227
     42        1          -0.000486161    0.000082508    0.000018493
     43        1          -0.000081758    0.000157452   -0.000206981
     44        8           0.010139934    0.003074259    0.002676141
     45        1           0.003882272   -0.002211957   -0.002219110
     46        1           0.003288116   -0.004368767   -0.000846004
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000493995    0.000671690   -0.000190870
     49        1          -0.000592735   -0.001165690    0.001601734
     50        1          -0.000055998   -0.000007316    0.000303513
     51        6           0.000290923    0.000036036    0.000135573
     52        1          -0.000939716   -0.003637617   -0.002822477
     53        1          -0.000993493    0.003101659   -0.000735201
     54        6           0.003523822   -0.002013850    0.001339930
     55        1           0.000551916   -0.002414083    0.000443147
     56        1           0.001090175    0.001209816    0.000953374
     57        6          -0.018387635    0.010064157    0.000546164
     58        8           0.016175836    0.000774042    0.006954858
     59        7          -0.003829364   -0.005286046    0.003021215
     60        1          -0.001190088    0.002250268   -0.008769984
     61        1           0.002537437   -0.003060806    0.000180965
     62       30          -0.003657634   -0.003214752   -0.006026512
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.018387635 RMS     0.003003436

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011412760 RMS     0.001993158
 Search for a local minimum.
 Step number  18 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   17   18
 DE= -1.25D-03 DEPred=-5.73D-03 R= 2.18D-01
 Trust test= 2.18D-01 RLast= 9.61D-01 DXMaxT set to 3.00D+00
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -1.07292   0.00000   0.00055   0.00240   0.00259
     Eigenvalues ---    0.00318   0.00348   0.00352   0.00407   0.00462
     Eigenvalues ---    0.00765   0.00831   0.00877   0.01006   0.01122
     Eigenvalues ---    0.01269   0.01396   0.01643   0.01665   0.01744
     Eigenvalues ---    0.01810   0.02090   0.02312   0.02327   0.02358
     Eigenvalues ---    0.02415   0.02467   0.02517   0.02562   0.02623
     Eigenvalues ---    0.02720   0.02725   0.02953   0.03185   0.03484
     Eigenvalues ---    0.03664   0.03812   0.03903   0.03991   0.04354
     Eigenvalues ---    0.04624   0.04676   0.04730   0.05001   0.05129
     Eigenvalues ---    0.05327   0.05355   0.05379   0.05405   0.05428
     Eigenvalues ---    0.05445   0.05507   0.05587   0.05599   0.05615
     Eigenvalues ---    0.05690   0.05831   0.06829   0.07453   0.07876
     Eigenvalues ---    0.08336   0.08440   0.08763   0.08903   0.09180
     Eigenvalues ---    0.09410   0.09475   0.10651   0.11563   0.12135
     Eigenvalues ---    0.12405   0.12656   0.12744   0.12852   0.12995
     Eigenvalues ---    0.14296   0.14708   0.15475   0.15640   0.15938
     Eigenvalues ---    0.15961   0.15984   0.15993   0.15995   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16006   0.16023   0.16109
     Eigenvalues ---    0.16200   0.16439   0.16713   0.17467   0.18930
     Eigenvalues ---    0.20393   0.20542   0.21063   0.21591   0.22237
     Eigenvalues ---    0.22447   0.22722   0.22867   0.23159   0.23317
     Eigenvalues ---    0.23643   0.23972   0.24442   0.24782   0.25041
     Eigenvalues ---    0.26189   0.27761   0.28366   0.28454   0.28705
     Eigenvalues ---    0.28800   0.29506   0.29610   0.30789   0.32364
     Eigenvalues ---    0.32558   0.34251   0.36055   0.36850   0.37080
     Eigenvalues ---    0.37163   0.37193   0.37218   0.37225   0.37227
     Eigenvalues ---    0.37229   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37231   0.37233   0.37235
     Eigenvalues ---    0.37243   0.37254   0.37317   0.38178   0.40410
     Eigenvalues ---    0.43379   0.43678   0.46424   0.47106   0.47655
     Eigenvalues ---    0.47685   0.47730   0.48259   0.50525   0.50823
     Eigenvalues ---    0.51234   0.57816   0.58414   0.59818   0.60882
     Eigenvalues ---    0.62549   0.73288   0.79229   0.859011000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.07293358D+00 EMin=-1.07292002D+00
 I=     1 Eig=   -1.07D+00 Dot1=  2.29D-03
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  2.29D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  7.13D-04.
 Skip linear search -- no minimum in search direction.
 SLEqS3 Cycle:   227 Max:0.136421E-01 RMS:0.138416E-02 Conv:0.924415E-04
 New curvilinear step failed, DQL= 6.98D+00 SP=-8.89D-02.
 ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   241 Max:0.605308E-02 RMS:0.690961E-03 Conv:0.462200E-04
 New curvilinear step failed, DQL= 7.01D+00 SP=-7.25D-02.
 ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   241 Max:0.308620E-02 RMS:0.345480E-03 Conv:0.231100E-04
 New curvilinear step failed, DQL= 7.01D+00 SP=-8.01D-02.
 ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   580 Max:0.152140E-02 RMS:0.172733E-03 Conv:0.115550E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-8.41D-02.
 ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:  1861 Max:0.501170E-02 RMS:0.497971E-03 Conv:0.577750E-05
 SLEqS3 Cycle:  1861 Max:0.501170E-02 RMS:0.497971E-03 Conv:0.577750E-05
 New curvilinear step failed, DQL= 7.02D+00 SP=-8.23D-02.
 ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   550 Max:0.385749E-03 RMS:0.431834E-04 Conv:0.288875E-05
 New curvilinear step failed, DQL= 7.02D+00 SP=-8.70D-02.
 ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   704 Max:0.192868E-03 RMS:0.215912E-04 Conv:0.144438E-05
 New curvilinear step failed, DQL= 7.02D+00 SP=-8.75D-02.
 ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   816 Max:0.964315E-04 RMS:0.107954E-04 Conv:0.722188E-06
 New curvilinear step failed, DQL= 7.02D+00 SP=-8.77D-02.
 ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:  1861 Max:0.320756E-03 RMS:0.423710E-04 Conv:0.361094E-06
 SLEqS3 Cycle:  1861 Max:0.320756E-03 RMS:0.423710E-04 Conv:0.361094E-06
 New curvilinear step failed, DQL= 7.02D+00 SP=-7.12D-02.
 ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:  1361 Max:0.241041E-04 RMS:0.269858E-05 Conv:0.180547E-06
 New curvilinear step failed, DQL= 7.02D+00 SP=-8.79D-02.
 ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03823500 RMS(Int)=  0.38302765 XScale=  0.08559775
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00764700 RMS(Int)=  0.38383388 XScale=  0.08545074
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00152940 RMS(Int)=  0.38400391 XScale=  0.08541950
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00030588 RMS(Int)=  0.38109751 XScale=  0.08541343
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00006118 RMS(Int)=  0.03233949 XScale=************
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00006118 RMS(Int)=  0.03232932 XScale=************
 RedQX1 iteration     5 Try  3 RMS(Cart)=  0.00006118 RMS(Int)=  0.38109401 XScale=  0.08541437
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00006114 RMS(Int)=  0.38109400 XScale=  0.08541438
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00001223 RMS(Int)=  0.03232746 XScale=************
 RedQX1 iteration     7 Try  2 RMS(Cart)=  0.00001223 RMS(Int)=  0.03232710 XScale=456.00930754
 RedQX1 iteration     7 Try  3 RMS(Cart)=  0.00001223 RMS(Int)=  0.38107195 XScale=  0.08541940
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00001223 RMS(Int)=  0.38107195 XScale=  0.08541940
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000245 RMS(Int)=  0.03233143 XScale=157.56057938
 RedQX1 iteration     9 Try  2 RMS(Cart)=  0.00000245 RMS(Int)=  0.38088379 XScale=  0.08546202
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00000245 RMS(Int)=  0.38088378 XScale=  0.08546202
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00000049 RMS(Int)=  0.03233648 XScale= 95.96717437
 RedQX1 iteration    11 Try  2 RMS(Cart)=  0.00000049 RMS(Int)=  0.03236622 XScale= 34.66034501
 RedQX1 iteration    11 Try  3 RMS(Cart)=  0.00000049 RMS(Int)=  0.37986735 XScale=  0.08569296
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00000049 RMS(Int)=  0.37986734 XScale=  0.08569296
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00000010 RMS(Int)=  0.03240012 XScale= 22.47085443
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000663 RMS(Int)=  0.00046546 XScale=  0.02218091
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000133 RMS(Int)=  0.00013523 XScale=  0.07653899
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000027 RMS(Int)=  0.00003136 XScale=  0.34832215
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000005 RMS(Int)=  0.00001195 XScale=  1.70724811
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41448   0.00019   0.00000   0.00000   0.00000  -8.41448
    Y1        1.14113   0.00103   0.00000   0.00000   0.00000   1.14113
    Z1        1.49737  -0.00171   0.00000   0.00000   0.00000   1.49737
    X7       -2.79384   0.00171   0.00000   0.00000   0.00000  -2.79384
    Y7        8.99116  -0.00173   0.00000   0.00000   0.00000   8.99116
    Z7        3.25686  -0.00208   0.00000   0.00000   0.00000   3.25686
   X14       10.67111   0.00079   0.00000   0.00000   0.00000  10.67111
   Y14        1.10933  -0.00164   0.00000   0.00000   0.00000   1.10933
   Z14        4.16565   0.00052   0.00000   0.00000   0.00000   4.16565
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    R8        2.86587   0.00304   0.00000  -0.01648  -0.00001   2.86586
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   D49       -3.07226  -0.00092   0.00000  -0.01749  -0.00001  -3.07228
   D50        3.07079   0.00007   0.00000  -0.02173  -0.00002   3.07077
   D51       -0.05492   0.00002   0.00000  -0.00662  -0.00001  -0.05493
   D52       -0.01444   0.00032   0.00000  -0.00962  -0.00001  -0.01445
   D53       -3.14015   0.00027   0.00000   0.00549   0.00000  -3.14015
   D54       -0.03870   0.00102   0.00000   0.00026   0.00000  -0.03870
   D55        3.11859  -0.00009   0.00000  -0.03072  -0.00002   3.11857
   D56        3.06889   0.00116   0.00000   0.02184   0.00002   3.06891
   D57       -0.05700   0.00004   0.00000  -0.00914  -0.00001  -0.05701
   D58       -0.00955   0.00033   0.00000   0.01029   0.00001  -0.00954
   D59        3.12610   0.00008   0.00000   0.01792   0.00001   3.12611
   D60        3.11605   0.00039   0.00000  -0.00492   0.00000   3.11605
   D61       -0.03149   0.00014   0.00000   0.00272   0.00000  -0.03148
   D62        0.02918  -0.00081   0.00000  -0.00622   0.00000   0.02918
   D63       -3.12891   0.00033   0.00000   0.02590   0.00002  -3.12889
   D64       -3.10635  -0.00056   0.00000  -0.01398  -0.00001  -3.10636
   D65        0.01875   0.00058   0.00000   0.01814   0.00001   0.01876
   D66        2.87255  -0.00022   0.00000   0.04591   0.00004   2.87259
   D67        0.52083  -0.00014   0.00000   0.05981   0.00005   0.52088
   D68       -1.34741   0.00383   0.00000  -0.01510  -0.00001  -1.34742
   D69       -0.24980  -0.00159   0.00000   0.00804   0.00001  -0.24979
   D70       -2.60152  -0.00151   0.00000   0.02193   0.00002  -2.60151
   D71        1.81342   0.00246   0.00000  -0.05297  -0.00004   1.81338
   D72       -0.64229  -0.00052   0.00000  -0.00263   0.00000  -0.64229
   D73       -2.76379  -0.00088   0.00000   0.00277   0.00000  -2.76379
   D74        1.49373  -0.00061   0.00000   0.00108   0.00000   1.49373
   D75        1.47345  -0.00061   0.00000  -0.00398   0.00000   1.47345
   D76       -0.64805  -0.00097   0.00000   0.00142   0.00000  -0.64804
   D77       -2.67372  -0.00070   0.00000  -0.00027   0.00000  -2.67372
   D78       -2.72212  -0.00083   0.00000  -0.00371   0.00000  -2.72213
   D79        1.43956  -0.00119   0.00000   0.00168   0.00000   1.43957
   D80       -0.58611  -0.00092   0.00000   0.00000   0.00000  -0.58611
   D81       -0.56918  -0.00015   0.00000   0.01353   0.00001  -0.56917
   D82        2.54041  -0.00036   0.00000   0.00963   0.00001   2.54042
   D83        1.55241  -0.00005   0.00000  -0.00056   0.00000   1.55241
   D84       -1.62119  -0.00026   0.00000  -0.00446   0.00000  -1.62119
   D85       -2.71122   0.00032   0.00000   0.00861   0.00001  -2.71121
   D86        0.39837   0.00011   0.00000   0.00470   0.00000   0.39838
   D87        3.08500   0.00044   0.00000   0.01729   0.00001   3.08501
   D88       -0.05363  -0.00017   0.00000  -0.00222   0.00000  -0.05363
   D89       -0.02897   0.00058   0.00000   0.01982   0.00002  -0.02895
   D90        3.11558  -0.00003   0.00000   0.00032   0.00000   3.11558
   D91       -3.09235  -0.00039   0.00000  -0.01547  -0.00001  -3.09236
   D92        0.03627  -0.00005   0.00000  -0.00234   0.00000   0.03627
   D93        0.02451  -0.00056   0.00000  -0.01913  -0.00002   0.02450
   D94       -3.13005  -0.00023   0.00000  -0.00601   0.00000  -3.13006
   D95        0.02306  -0.00035   0.00000  -0.01321  -0.00001   0.02305
   D96       -2.86021  -0.00028   0.00000  -0.02237  -0.00002  -2.86022
   D97       -3.12128   0.00021   0.00000   0.00492   0.00000  -3.12128
   D98        0.27863   0.00028   0.00000  -0.00423   0.00000   0.27863
   D99       -0.01107   0.00034   0.00000   0.01149   0.00001  -0.01106
   D100       3.12575   0.00022   0.00000   0.00905   0.00001   3.12576
   D101      -3.13967   0.00001   0.00000  -0.00164   0.00000  -3.13967
   D102      -0.00285  -0.00012   0.00000  -0.00408   0.00000  -0.00285
   D103      -0.00713   0.00002   0.00000   0.00115   0.00000  -0.00713
   D104       2.85767   0.00016   0.00000  -0.00130   0.00000   2.85767
   D105       3.13930   0.00015   0.00000   0.00360   0.00000   3.13931
   D106      -0.27908   0.00029   0.00000   0.00116   0.00000  -0.27908
   D107       0.92256  -0.00148   0.00000  -0.02458  -0.00002   0.92254
   D108       3.10650   0.00132   0.00000  -0.02244  -0.00002   3.10648
   D109      -1.18743   0.00041   0.00000   0.09386   0.00007  -1.18736
   D110      -1.90131  -0.00173   0.00000  -0.02983  -0.00002  -1.90133
   D111       0.28263   0.00106   0.00000  -0.02770  -0.00002   0.28261
   D112       2.27188   0.00016   0.00000   0.08861   0.00007   2.27195
   D113      -0.38774  -0.00142   0.00000   0.03074   0.00002  -0.38772
   D114       1.62960  -0.00185   0.00000   0.03878   0.00003   1.62963
   D115       0.61179  -0.00113   0.00000   0.03632   0.00003   0.61182
   D116      -1.45180   0.00351   0.00000  -0.09412  -0.00007  -1.45188
   D117      -2.37167   0.00044   0.00000   0.01823   0.00001  -2.37166
   D118       1.79988  -0.00107   0.00000  -0.01836  -0.00001   1.79986
   D119      -0.30251  -0.00398   0.00000  -0.05986  -0.00005  -0.30256
   D120      -0.49268  -0.00150   0.00000   0.04504   0.00004  -0.49265
   D121      -2.60432  -0.00301   0.00000   0.00845   0.00001  -2.60431
   D122       1.57648  -0.00592   0.00000  -0.03305  -0.00003   1.57645
   D123       3.05044   0.00012   0.00000  -0.00571   0.00000   3.05044
   D124       1.01094   0.00075   0.00000  -0.00214   0.00000   1.01094
   D125      -1.09547  -0.00176   0.00000   0.00206   0.00000  -1.09547
   D126      -1.12539   0.00083   0.00000  -0.00422   0.00000  -1.12539
   D127       3.11829   0.00146   0.00000  -0.00066   0.00000   3.11829
   D128       1.01188  -0.00105   0.00000   0.00355   0.00000   1.01189
   D129       0.96179   0.00021   0.00000  -0.00109   0.00000   0.96179
   D130      -1.07771   0.00085   0.00000   0.00248   0.00000  -1.07771
   D131       3.09906  -0.00167   0.00000   0.00668   0.00001   3.09907
   D132      -0.94379  -0.00057   0.00000  -0.02582  -0.00002  -0.94381
   D133      -3.01803   0.00024   0.00000  -0.03593  -0.00003  -3.01806
   D134       1.16806   0.00044   0.00000  -0.03878  -0.00003   1.16803
   D135       1.20325  -0.00090   0.00000  -0.00472   0.00000   1.20325
   D136      -0.87098  -0.00009   0.00000  -0.01483  -0.00001  -0.87100
   D137      -2.96807   0.00011   0.00000  -0.01768  -0.00001  -2.96809
   D138      -3.07701  -0.00083   0.00000   0.00292   0.00000  -3.07701
   D139       1.13193  -0.00002   0.00000  -0.00719  -0.00001   1.13193
   D140      -0.96516   0.00018   0.00000  -0.01004  -0.00001  -0.96516
   D141       1.31346  -0.00033   0.00000  -0.05297  -0.00004   1.31341
   D142      -1.61151  -0.00490   0.00000  -0.07777  -0.00006  -1.61157
   D143      -2.87351   0.00269   0.00000  -0.02909  -0.00002  -2.87353
   D144       0.48471  -0.00187   0.00000  -0.05389  -0.00004   0.48467
   D145      -0.80385   0.00188   0.00000  -0.01624  -0.00001  -0.80386
   D146       2.55437  -0.00268   0.00000  -0.04104  -0.00003   2.55434
   D147      -0.53115  -0.00694   0.00000   0.05266  -0.01185  -0.54300
   D148       2.39183  -0.00120   0.00000   0.06381  -0.01185   2.37998
   D149       2.78829   0.00278   0.00000   0.04090   0.00003   2.78832
   D150      -0.02970  -0.00087   0.00000  -0.03285  -0.00003  -0.02973
   D151      -0.14502  -0.00147   0.00000   0.04041   0.00003  -0.14499
   D152      -2.96301  -0.00512   0.00000  -0.03335  -0.00003  -2.96303
   D153      -0.36849  -0.00290   0.00000   0.03147   0.01192  -0.35657
   D154       1.59822  -0.00201   0.00000   0.01416   0.01191   1.61013
   D155      -2.38807  -0.00322   0.00000   0.03010   0.01192  -2.37615
         Item               Value     Threshold  Converged?
 Maximum Force            0.011059     0.000450     NO 
 RMS     Force            0.001998     0.000300     NO 
 Maximum Displacement     0.000792     0.001800     YES
 RMS     Displacement     0.000150     0.001200     YES
 Predicted change in Energy=-1.863383D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.344354    0.845695    0.810850
      2          6           0       -4.839758    0.921079   -0.643169
      3          6           0       -4.749181   -0.416509   -1.405157
      4          6           0       -3.322899   -0.861858   -1.664573
      5          8           0       -2.524767    0.092586   -2.168492
      6          8           0       -2.921575   -2.051494   -1.484656
      7          6           0       -1.391064    5.062569    1.493280
      8          6           0       -1.334162    4.572402    0.029692
      9          6           0       -0.433156    3.383979   -0.117934
     10          6           0       -0.661518    2.098551   -0.580063
     11          7           0        0.903859    3.385242    0.311900
     12          6           0        1.432440    2.138444    0.124998
     13          7           0        0.499052    1.321125   -0.395504
     14          6           0        5.814234    1.007603    1.690583
     15          6           0        6.086291   -0.094822    0.634397
     16          6           0        4.849059   -0.495337   -0.117474
     17          6           0        3.516691   -0.558725    0.265509
     18          7           0        4.853328   -0.872129   -1.468918
     19          6           0        3.566209   -1.115255   -1.869199
     20          7           0        2.724527   -0.928254   -0.839227
     21          1           0       -4.822024    0.012527    1.340466
     22          1           0       -4.599282    1.764303    1.350070
     23          1           0       -3.257942    0.701748    0.860179
     24          1           0       -5.886464    1.252515   -0.650344
     25          1           0       -4.263777    1.673510   -1.199659
     26          1           0       -5.273855   -1.212416   -0.867410
     27          1           0       -5.227727   -0.286362   -2.387906
     28          1           0       -1.732064    4.258661    2.154752
     29          1           0       -2.089362    5.904072    1.580492
     30          1           0       -0.416435    5.423548    1.856422
     31          1           0       -2.335959    4.293262   -0.316770
     32          1           0       -0.995411    5.395073   -0.618501
     33          1           0       -1.547101    1.697033   -1.049734
     34          1           0        1.388475    4.179973    0.709234
     35          1           0        2.448026    1.868228    0.358936
     36          1           0        5.068011    1.724991    1.324567
     37          1           0        5.456050    0.582571    2.635597
     38          1           0        6.732491    1.563547    1.904043
     39          1           0        6.508034   -0.979668    1.134919
     40          1           0        6.851591    0.246489   -0.077198
     41          1           0        3.093603   -0.364350    1.238009
     42          1           0        5.676159   -0.941071   -2.056859
     43          1           0        3.281978   -1.408238   -2.867487
     44          8           0       -0.494585   -1.118780   -2.396677
     45          1           0       -0.994715   -1.959298   -2.278028
     46          1           0       -1.486186   -0.347708   -2.413945
     47          6           0       -2.775490   -1.543859    3.322102
     48          1           0       -3.147712   -1.599700    2.294549
     49          1           0       -3.102672   -2.444083    3.854617
     50          1           0       -3.250647   -0.679933    3.800235
     51          6           0       -1.233379   -1.406698    3.361084
     52          1           0       -0.890987   -1.258680    4.398519
     53          1           0       -0.915132   -0.517249    2.806310
     54          6           0       -0.492666   -2.639252    2.747039
     55          1           0       -0.844804   -3.549044    3.241980
     56          1           0        0.586596   -2.561729    2.905488
     57          6           0       -0.766081   -2.706644    1.256663
     58          8           0       -0.208170   -1.919540    0.422595
     59          7           0       -1.807207   -3.451318    0.844649
     60          1           0       -2.203964   -3.277730   -0.076606
     61          1           0       -2.370933   -3.968995    1.506853
     62         30           0        0.667157   -0.684627   -0.886001
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1747259      0.1052277      0.0892344
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2949.7678277112 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73595.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.65D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000023   -0.000002   -0.000019 Ang=   0.00 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.46585097     A.U. after    6 cycles
            NFock=  6  Conv=0.48D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73595.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001067139    0.004330864   -0.001812218
      3        6          -0.000612010    0.000296727    0.000632997
      4        6          -0.001241095    0.006935577   -0.007576836
      5        8          -0.008503957    0.002996519    0.002395821
      6        8          -0.000927066   -0.006953977    0.005544777
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.002775711    0.002291472   -0.003046982
      9        6           0.001067675   -0.003190475   -0.001939390
     10        6          -0.000483931    0.000123170    0.002233779
     11        7          -0.000676461   -0.000404136    0.000064132
     12        6          -0.001073545   -0.001053705    0.001397425
     13        7           0.001246388    0.003165187   -0.003479991
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.001990032   -0.002680565    0.001645184
     16        6          -0.002571813   -0.002060778    0.000129620
     17        6           0.002193625    0.001309042   -0.003238793
     18        7          -0.001607614    0.001135016    0.001038690
     19        6          -0.001984143   -0.001614327   -0.001317652
     20        7           0.001620839    0.000770540    0.001736604
     21        1          -0.000567371   -0.000639359    0.000859362
     22        1           0.001283442    0.001604120    0.001319217
     23        1           0.000919068   -0.000134700    0.000517741
     24        1          -0.000620202   -0.000409336   -0.000011317
     25        1          -0.001312438   -0.000255928    0.000450332
     26        1          -0.000715620   -0.000917150   -0.000781534
     27        1           0.000364041   -0.002150610    0.000659747
     28        1          -0.000165361    0.000525234    0.001405019
     29        1          -0.000171662   -0.000969286    0.000594996
     30        1          -0.000841870   -0.001341660   -0.001043376
     31        1           0.000846910    0.000165676    0.000732601
     32        1          -0.000594202   -0.000680046   -0.000115844
     33        1          -0.000814674   -0.001598311    0.000998764
     34        1           0.000391869   -0.000052653   -0.000038710
     35        1           0.000116063    0.000363787    0.000287326
     36        1           0.001242488    0.000423075    0.000430818
     37        1          -0.001108454    0.000150057   -0.000697777
     38        1           0.000510666   -0.000595424    0.001270307
     39        1           0.001181486    0.001344960   -0.000257367
     40        1          -0.001325339    0.000657070   -0.000045545
     41        1          -0.000279065   -0.000529106   -0.000353147
     42        1          -0.000485946    0.000082371    0.000018148
     43        1          -0.000081134    0.000157775   -0.000206708
     44        8           0.010140731    0.003064592    0.002677449
     45        1           0.003887102   -0.002206530   -0.002218342
     46        1           0.003290542   -0.004369222   -0.000846875
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000497701    0.000670980   -0.000191980
     49        1          -0.000596172   -0.001168219    0.001601590
     50        1          -0.000059098   -0.000001389    0.000306786
     51        6           0.000296803    0.000034953    0.000140573
     52        1          -0.000939396   -0.003637646   -0.002819858
     53        1          -0.000988760    0.003103082   -0.000738032
     54        6           0.003522802   -0.002012316    0.001343904
     55        1           0.000549668   -0.002412882    0.000447177
     56        1           0.001094086    0.001208918    0.000951025
     57        6          -0.018354811    0.010081821    0.000549083
     58        8           0.016154735    0.000756054    0.006958084
     59        7          -0.003841202   -0.005287686    0.002999406
     60        1          -0.001190456    0.002247800   -0.008766355
     61        1           0.002537787   -0.003058098    0.000178172
     62       30          -0.003658300   -0.003213071   -0.006030816
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.018354811 RMS     0.003001754

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011219401 RMS     0.001989552
 Search for a local minimum.
 Step number  19 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   18   19
 ITU=  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -6.28590   0.00000   0.00128   0.00236   0.00255
     Eigenvalues ---    0.00320   0.00348   0.00360   0.00407   0.00470
     Eigenvalues ---    0.00772   0.00819   0.00878   0.00897   0.01140
     Eigenvalues ---    0.01163   0.01421   0.01643   0.01677   0.01749
     Eigenvalues ---    0.01918   0.02117   0.02272   0.02323   0.02353
     Eigenvalues ---    0.02396   0.02429   0.02511   0.02561   0.02576
     Eigenvalues ---    0.02718   0.02726   0.03030   0.03194   0.03494
     Eigenvalues ---    0.03706   0.03858   0.03900   0.04027   0.04385
     Eigenvalues ---    0.04599   0.04695   0.04811   0.05038   0.05156
     Eigenvalues ---    0.05299   0.05355   0.05379   0.05404   0.05428
     Eigenvalues ---    0.05454   0.05511   0.05587   0.05599   0.05614
     Eigenvalues ---    0.05685   0.05822   0.06927   0.07327   0.07917
     Eigenvalues ---    0.08341   0.08433   0.08766   0.08869   0.09177
     Eigenvalues ---    0.09428   0.09517   0.10638   0.11486   0.12104
     Eigenvalues ---    0.12401   0.12639   0.12742   0.12852   0.12988
     Eigenvalues ---    0.13842   0.14714   0.15409   0.15650   0.15884
     Eigenvalues ---    0.15940   0.15982   0.15991   0.15995   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16004   0.16022   0.16024   0.16081
     Eigenvalues ---    0.16194   0.16380   0.16517   0.17047   0.18922
     Eigenvalues ---    0.20393   0.20604   0.21017   0.21631   0.22256
     Eigenvalues ---    0.22457   0.22807   0.22916   0.23136   0.23354
     Eigenvalues ---    0.23601   0.23980   0.24508   0.24782   0.25256
     Eigenvalues ---    0.25908   0.27799   0.28295   0.28441   0.28701
     Eigenvalues ---    0.28835   0.29510   0.29563   0.30782   0.32375
     Eigenvalues ---    0.32624   0.34299   0.35918   0.36844   0.37052
     Eigenvalues ---    0.37130   0.37171   0.37218   0.37225   0.37227
     Eigenvalues ---    0.37227   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37231   0.37232   0.37235
     Eigenvalues ---    0.37241   0.37250   0.37306   0.38192   0.40421
     Eigenvalues ---    0.43240   0.43668   0.46098   0.46873   0.47504
     Eigenvalues ---    0.47667   0.47686   0.47972   0.50468   0.50743
     Eigenvalues ---    0.51087   0.55216   0.58397   0.59686   0.60300
     Eigenvalues ---    0.61702   0.72328   0.78752   0.819601000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.28591998D+00 EMin=-6.28589959D+00
 I=     1 Eig=   -6.29D+00 Dot1=  6.79D-03
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  6.79D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  1.18D-03.
 Quartic linear search produced a step of  2.00000.
 New curvilinear step failed, DQL= 6.98D+00 SP=-6.92D-02.
 ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04019950 RMS(Int)=  0.01399215
 New curvilinear step failed, DQL= 7.01D+00 SP=-7.10D-02.
 ITry= 2 IFail=1 DXMaxC= 2.43D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00028944 RMS(Int)=  0.00800735
 SLEqS3 Cycle:  1861 Max:0.194757E-01 RMS:0.215696E-02 Conv:0.453144E-04
 SLEqS3 Cycle:  1861 Max:0.204044E-01 RMS:0.226751E-02 Conv:0.453144E-04
 New curvilinear step failed, DQL= 7.01D+00 SP=-7.42D-02.
 ITry= 3 IFail=1 DXMaxC= 2.65D-03 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00014848 RMS(Int)=  0.00402736
 SLEqS3 Cycle:  1861 Max:0.494406E-01 RMS:0.495968E-02 Conv:0.114244E-04
 SLEqS3 Cycle:  1861 Max:0.947300E-02 RMS:0.108158E-02 Conv:0.114244E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-7.19D-02.
 ITry= 4 IFail=1 DXMaxC= 1.33D-03 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00008000 RMS(Int)=  0.00203768
 SLEqS3 Cycle:  1861 Max:0.253562E-01 RMS:0.253921E-02 Conv:0.294720E-05
 SLEqS3 Cycle:  1861 Max:0.249999E-01 RMS:0.250748E-02 Conv:0.294720E-05
 Iteration  2 RMS(Cart)=  0.00612624 RMS(Int)=  0.00176322
 SLEqS3 Cycle:  1861 Max:0.140366E-02 RMS:0.121369E-03 Conv:0.362967E-03
 SLEqS3 Cycle:   413 Max:0.394989E-02 RMS:0.558587E-03 Conv:0.362967E-03
 New curvilinear step failed, DQL= 7.02D+00 SP=-5.75D-02.
 ITry= 5 IFail=1 DXMaxC= 4.25D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00004895 RMS(Int)=  0.00104338
 SLEqS3 Cycle:  1861 Max:0.128177E-01 RMS:0.128076E-02 Conv:0.809472E-06
 SLEqS3 Cycle:  1861 Max:0.254799E-02 RMS:0.284278E-03 Conv:0.809472E-06
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.30D-01.
 ITry= 6 IFail=1 DXMaxC= 3.35D-04 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00003677 RMS(Int)=  0.00054720
 SLEqS3 Cycle:  1861 Max:0.162432E-02 RMS:0.173484E-03 Conv:0.258360E-06
 SLEqS3 Cycle:  1861 Max:0.669572E-02 RMS:0.668711E-03 Conv:0.258360E-06
 Iteration  2 RMS(Cart)=  0.00153161 RMS(Int)=  0.00047311
 SLEqS3 Cycle:  1861 Max:0.181135E-02 RMS:0.162520E-03 Conv:0.194532E-05
 SLEqS3 Cycle:  1861 Max:0.134256E-02 RMS:0.148584E-03 Conv:0.194532E-05
 New curvilinear step failed, DQL= 7.02D+00 SP=-9.38D-02.
 ITry= 7 IFail=1 DXMaxC= 1.07D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00003269 RMS(Int)=  0.00030074
 SLEqS3 Cycle:  1861 Max:0.364759E-02 RMS:0.363970E-03 Conv:0.106802E-06
 SLEqS3 Cycle:  1861 Max:0.743360E-03 RMS:0.816027E-04 Conv:0.106802E-06
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.43D-01.
 ITry= 8 IFail=1 DXMaxC= 2.77D-04 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00003142 RMS(Int)=  0.00017990
 SLEqS3 Cycle:  1861 Max:0.196737E-02 RMS:0.299356E-03 Conv:0.576763E-07
 SLEqS3 Cycle:  1861 Max:0.457723E-03 RMS:0.483232E-04 Conv:0.576763E-07
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.51D-01.
 ITry= 9 IFail=1 DXMaxC= 2.78D-04 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00003101 RMS(Int)=  0.00012216
 SLEqS3 Cycle:  1861 Max:0.132754E-02 RMS:0.133839E-03 Conv:0.384685E-07
 SLEqS3 Cycle:  1861 Max:0.313629E-03 RMS:0.316353E-04 Conv:0.384685E-07
 New curvilinear step failed, DQL= 7.02D+00 SP=-9.37D-02.
 ITry=10 IFail=1 DXMaxC= 2.78D-04 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03266930 RMS(Int)=  0.38245365 XScale=  0.08582455
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00653386 RMS(Int)=  0.38290323 XScale=  0.08575622
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00130677 RMS(Int)=  0.38300143 XScale=  0.08574068
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00026135 RMS(Int)=  0.38302140 XScale=  0.08573750
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00005227 RMS(Int)=  0.38302541 XScale=  0.08573686
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00001045 RMS(Int)=  0.38302621 XScale=  0.08573673
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00000209 RMS(Int)=  0.38302637 XScale=  0.08573670
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00000042 RMS(Int)=  0.38302640 XScale=  0.08573670
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000008 RMS(Int)=  0.03247298 XScale=************
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000662 RMS(Int)=  0.00000833 XScale=  5.07230355
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41448   0.00019   0.00000   0.00000   0.00002  -8.41446
    Y1        1.14113   0.00102   0.00000   0.00000  -0.00001   1.14111
    Z1        1.49737  -0.00172   0.00000   0.00000   0.00000   1.49737
    X7       -2.79384   0.00171   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99116  -0.00174   0.00000   0.00000   0.00000   8.99115
    Z7        3.25686  -0.00209   0.00000   0.00000   0.00001   3.25687
   X14       10.67111   0.00078   0.00000   0.00000   0.00001  10.67111
   Y14        1.10933  -0.00164   0.00000   0.00000   0.00001   1.10934
   Z14        4.16565   0.00053   0.00000   0.00000  -0.00001   4.16564
   X47       -5.76894  -0.00340   0.00000   0.00000  -0.00002  -5.76896
   Y47       -3.52327  -0.00324   0.00000   0.00000   0.00001  -3.52326
   Z47        6.28749   0.00022   0.00000   0.00000   0.00000   6.28749
    R1        2.90630   0.00464  -0.00003  -0.00678   0.00000   2.90630
    R2        2.07253   0.00114  -0.00002  -0.00856   0.00000   2.07253
    R3        2.06973   0.00168  -0.00001  -0.00241   0.00000   2.06973
    R4        2.07306   0.00097   0.00002   0.01343   0.00000   2.07306
    R5        2.91409   0.00464   0.00000   0.00799   0.00000   2.91408
    R6        2.07483   0.00046  -0.00001  -0.00798   0.00000   2.07483
    R7        2.07663  -0.00112  -0.00001  -0.01522   0.00000   2.07663
    R8        2.86586   0.00304  -0.00003  -0.00750   0.00000   2.86586
    R9        2.06830   0.00069   0.00000   0.00157   0.00000   2.06830
   R10        2.08019  -0.00105  -0.00001  -0.00927   0.00000   2.08019
   R11        2.53668   0.00006  -0.00008  -0.09289   0.00000   2.53668
   R12        2.39680   0.00756   0.00002   0.04572   0.00000   2.39680
   R13        2.18160   0.01077  -0.00006   0.02122   0.00000   2.18160
   R14        3.94167   0.00381  -0.00001  -0.00196   0.00000   3.94167
   R15        2.91875   0.00312  -0.00013  -0.08029   0.00000   2.91875
   R16        2.07017   0.00047   0.00001   0.01582   0.00000   2.07017
   R17        2.07298  -0.00061  -0.00001  -0.00531   0.00000   2.07298
   R18        2.08048  -0.00154  -0.00001  -0.01009   0.00000   2.08048
   R19        2.83204   0.00135  -0.00002  -0.01530   0.00000   2.83204
   R20        2.07143  -0.00107   0.00001   0.00335   0.00000   2.07143
   R21        2.08015  -0.00066   0.00001   0.00831   0.00000   2.08015
   R22        2.61714  -0.00117  -0.00001  -0.00894   0.00000   2.61714
   R23        2.65395  -0.00023   0.00002   0.01339   0.00000   2.65395
   R24        2.66269  -0.00141  -0.00002  -0.02187   0.00000   2.66269
   R25        2.04061   0.00073   0.00000   0.00521   0.00000   2.04061
   R26        2.58336  -0.00089   0.00000  -0.00672   0.00000   2.58336
   R27        1.91257   0.00013   0.00000  -0.00105   0.00000   1.91257
   R28        2.54247  -0.00093   0.00002   0.01824   0.00000   2.54247
   R29        2.03456   0.00008   0.00000   0.00020   0.00000   2.03456
   R30        3.91492  -0.00084  -0.00001  -0.01057   0.00000   3.91492
   R31        2.93053   0.00149   0.00000  -0.00086   0.00000   2.93053
   R32        2.07480  -0.00068  -0.00001  -0.00443   0.00000   2.07480
   R33        2.07182  -0.00022  -0.00001  -0.00554   0.00000   2.07182
   R34        2.06822   0.00045   0.00000   0.00173   0.00000   2.06822
   R35        2.83866   0.00260   0.00001   0.01331   0.00000   2.83866
   R36        2.07985  -0.00081   0.00000  -0.00496   0.00000   2.07985
   R37        2.07745  -0.00074   0.00000  -0.00288   0.00000   2.07745
   R38        2.62250  -0.00291  -0.00004  -0.04174   0.00000   2.62250
   R39        2.65127   0.00027   0.00001   0.01015   0.00000   2.65127
   R40        2.66211  -0.00209  -0.00002  -0.02528   0.00000   2.66211
   R41        2.03752  -0.00028   0.00000  -0.00189   0.00000   2.03752
   R42        2.58831   0.00036   0.00003   0.01919   0.00000   2.58831
   R43        1.91551  -0.00042   0.00000  -0.00263   0.00000   1.91551
   R44        2.53832  -0.00151   0.00000  -0.00940   0.00000   2.53832
   R45        2.03811   0.00017   0.00000   0.00107   0.00000   2.03811
   R46        3.91603  -0.00152  -0.00002  -0.01675   0.00000   3.91603
   R47        1.86181   0.00170   0.00003   0.01889   0.00000   1.86181
   R48        2.37394   0.00479  -0.00007  -0.04577   0.00000   2.37394
   R49        3.69357  -0.00518   0.00003   0.00856   0.00000   3.69357
   R50        2.06796   0.00031  -0.00001  -0.00073   0.00000   2.06796
   R51        2.07097   0.00189  -0.00002  -0.00659   0.00000   2.07097
   R52        2.07074   0.00016  -0.00004  -0.01901   0.00000   2.07074
   R53        2.92660  -0.00255  -0.00010  -0.06874   0.00000   2.92660
   R54        2.08334  -0.00335  -0.00002  -0.01139   0.00000   2.08334
   R55        2.07024   0.00256  -0.00003  -0.01192   0.00000   2.07024
   R56        2.95481   0.00073  -0.00002   0.00340   0.00000   2.95481
   R57        2.06724   0.00201  -0.00001   0.00353   0.00000   2.06724
   R58        2.06657   0.00132  -0.00002  -0.01009   0.00000   2.06657
   R59        2.86623   0.00154  -0.00005  -0.02146   0.00000   2.86623
   R60        2.41002   0.00275   0.00005   0.08576   0.00000   2.41002
   R61        2.54113   0.00717  -0.00008  -0.01213   0.00000   2.54113
   R62        3.78117  -0.00119  -0.00011  -0.06475   0.00000   3.78117
   R63        1.92368   0.00891   0.00000   0.08453   0.00000   1.92368
   R64        1.91254   0.00017   0.00001   0.01129   0.00000   1.91254
    A1        1.93210   0.00037  -0.00001  -0.00377   0.00000   1.93210
    A2        1.92769   0.00122   0.00001   0.00729   0.00000   1.92769
    A3        1.94760   0.00012  -0.00001  -0.00410   0.00000   1.94760
    A4        1.87343  -0.00033   0.00000  -0.00189   0.00000   1.87343
    A5        1.88592  -0.00030   0.00001   0.00596   0.00000   1.88592
    A6        1.89486  -0.00115   0.00000  -0.00346   0.00000   1.89486
    A7        1.98858  -0.00036  -0.00009  -0.05834   0.00000   1.98857
    A8        1.90505   0.00033   0.00001   0.00915   0.00000   1.90505
    A9        1.92143   0.00003   0.00002   0.01340   0.00000   1.92143
   A10        1.89084   0.00006   0.00004   0.02793   0.00000   1.89084
   A11        1.88904   0.00010   0.00003   0.01808   0.00000   1.88904
   A12        1.86469  -0.00015  -0.00001  -0.00718   0.00000   1.86469
   A13        1.97631   0.00183  -0.00003  -0.00652   0.00000   1.97630
   A14        1.93888  -0.00017  -0.00003  -0.01707   0.00000   1.93888
   A15        1.88921   0.00102   0.00006   0.03517   0.00000   1.88921
   A16        1.89794  -0.00103   0.00001   0.00541   0.00000   1.89794
   A17        1.86592  -0.00108  -0.00001  -0.01055   0.00000   1.86592
   A18        1.89253  -0.00068  -0.00001  -0.00616   0.00000   1.89253
   A19        1.99830   0.00377   0.00008   0.07807   0.00000   1.99830
   A20        2.15168  -0.00306  -0.00003  -0.04271   0.00000   2.15168
   A21        2.13178  -0.00061  -0.00005  -0.03426   0.00000   2.13179
   A22        1.92148  -0.00007   0.00006   0.04908   0.00000   1.92148
   A23        1.76898   0.00140   0.00000   0.00319   0.00000   1.76898
   A24        1.92917   0.00201   0.00001   0.01177   0.00000   1.92917
   A25        1.92009   0.00075  -0.00004  -0.02045   0.00000   1.92009
   A26        1.96492  -0.00162  -0.00003  -0.02087   0.00000   1.96492
   A27        1.89313  -0.00130   0.00002   0.00617   0.00000   1.89313
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   A29        1.86062   0.00060   0.00003   0.02299   0.00000   1.86062
   A30        1.94674   0.00120  -0.00008  -0.04921   0.00000   1.94674
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   D139       1.13193  -0.00001  -0.00001  -0.00435   0.00000   1.13193
   D140      -0.96516   0.00017  -0.00002  -0.00927   0.00000  -0.96516
   D141       1.31341  -0.00031  -0.00008  -0.04446   0.00000   1.31341
   D142      -1.61157  -0.00487  -0.00012  -0.07904   0.00000  -1.61157
   D143      -2.87353   0.00270  -0.00005  -0.01417   0.00000  -2.87353
   D144       0.48467  -0.00186  -0.00008  -0.04875   0.00000   0.48467
   D145      -0.80386   0.00189  -0.00003  -0.00348   0.00000  -0.80386
   D146       2.55434  -0.00267  -0.00006  -0.03806   0.00000   2.55434
   D147      -0.54300  -0.00692  -0.02371   0.01731   0.00000  -0.54300
   D148       2.37998  -0.00117  -0.02369   0.04310   0.00000   2.37998
   D149       2.78832   0.00278   0.00006   0.03780   0.00000   2.78832
   D150      -0.02973  -0.00086  -0.00005  -0.03016   0.00000  -0.02973
   D151      -0.14499  -0.00148   0.00006   0.02937   0.00000  -0.14499
   D152      -2.96303  -0.00512  -0.00005  -0.03859   0.00000  -2.96303
   D153      -0.35657  -0.00288   0.02384   0.01023   0.00000  -0.35657
   D154       1.61013  -0.00200   0.02381   0.01209   0.00000   1.61013
   D155      -2.37615  -0.00320   0.02384   0.01369   0.00000  -2.37616
         Item               Value     Threshold  Converged?
 Maximum Force            0.010868     0.000450     NO 
 RMS     Force            0.001995     0.000300     NO 
 Maximum Displacement     0.000026     0.001800     YES
 RMS     Displacement     0.000007     0.001200     YES
 Predicted change in Energy=-1.544938D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.344344    0.845699    0.810841
      2          6           0       -4.839749    0.921082   -0.643178
      3          6           0       -4.749178   -0.416508   -1.405162
      4          6           0       -3.322897   -0.861861   -1.664575
      5          8           0       -2.524764    0.092581   -2.168496
      6          8           0       -2.921575   -2.051497   -1.484654
      7          6           0       -1.391053    5.062574    1.493271
      8          6           0       -1.334152    4.572405    0.029684
      9          6           0       -0.433149    3.383980   -0.117940
     10          6           0       -0.661514    2.098551   -0.580067
     11          7           0        0.903865    3.385240    0.311895
     12          6           0        1.432444    2.138441    0.124996
     13          7           0        0.499054    1.321122   -0.395505
     14          6           0        5.814239    1.007601    1.690578
     15          6           0        6.086293   -0.094828    0.634397
     16          6           0        4.849059   -0.495345   -0.117472
     17          6           0        3.516691   -0.558729    0.265513
     18          7           0        4.853327   -0.872141   -1.468915
     19          6           0        3.566207   -1.115266   -1.869193
     20          7           0        2.724526   -0.928261   -0.839222
     21          1           0       -4.822016    0.012534    1.340458
     22          1           0       -4.599267    1.764309    1.350059
     23          1           0       -3.257932    0.701747    0.860168
     24          1           0       -5.886454    1.252523   -0.650353
     25          1           0       -4.263765    1.673509   -1.199671
     26          1           0       -5.273854   -1.212412   -0.867412
     27          1           0       -5.227724   -0.286363   -2.387911
     28          1           0       -1.732056    4.258667    2.154744
     29          1           0       -2.089349    5.904079    1.580482
     30          1           0       -0.416424    5.423551    1.856413
     31          1           0       -2.335950    4.293267   -0.316779
     32          1           0       -0.995399    5.395074   -0.618511
     33          1           0       -1.547098    1.697034   -1.049738
     34          1           0        1.388483    4.179970    0.709228
     35          1           0        2.448028    1.868223    0.358935
     36          1           0        5.068016    1.724989    1.324560
     37          1           0        5.456055    0.582574    2.635594
     38          1           0        6.732497    1.563545    1.904035
     39          1           0        6.508035   -0.979673    1.134921
     40          1           0        6.851593    0.246479   -0.077200
     41          1           0        3.093604   -0.364350    1.238012
     42          1           0        5.676157   -0.941086   -2.056855
     43          1           0        3.281975   -1.408252   -2.867480
     44          8           0       -0.494583   -1.118789   -2.396674
     45          1           0       -0.994714   -1.959305   -2.278024
     46          1           0       -1.486183   -0.347715   -2.413947
     47          6           0       -2.775506   -1.543839    3.322102
     48          1           0       -3.147725   -1.599683    2.294548
     49          1           0       -3.102691   -2.444060    3.854619
     50          1           0       -3.250662   -0.679910    3.800231
     51          6           0       -1.233394   -1.406681    3.361087
     52          1           0       -0.891004   -1.258660    4.398522
     53          1           0       -0.915143   -0.517235    2.806311
     54          6           0       -0.492680   -2.639239    2.747048
     55          1           0       -0.844822   -3.549029    3.241992
     56          1           0        0.586581   -2.561717    2.905501
     57          6           0       -0.766091   -2.706636    1.256671
     58          8           0       -0.208176   -1.919537    0.422602
     59          7           0       -1.807217   -3.451311    0.844658
     60          1           0       -2.203971   -3.277726   -0.076598
     61          1           0       -2.370946   -3.968983    1.506863
     62         30           0        0.667156   -0.684631   -0.885997
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1747259      0.1052277      0.0892344
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2949.7682583524 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73595.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.65D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000001    0.000000    0.000001 Ang=   0.00 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.46585091     A.U. after    2 cycles
            NFock=  2  Conv=0.54D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73595.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001067331    0.004330969   -0.001812106
      3        6          -0.000612093    0.000296794    0.000632892
      4        6          -0.001241081    0.006935492   -0.007577008
      5        8          -0.008503912    0.002996539    0.002395827
      6        8          -0.000926972   -0.006954052    0.005544747
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.002775679    0.002291456   -0.003046892
      9        6           0.001067586   -0.003190525   -0.001939488
     10        6          -0.000483852    0.000123196    0.002233872
     11        7          -0.000676489   -0.000404071    0.000064154
     12        6          -0.001073483   -0.001053827    0.001397421
     13        7           0.001246302    0.003165250   -0.003480048
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.001990004   -0.002680587    0.001645179
     16        6          -0.002571920   -0.002060806    0.000129617
     17        6           0.002193933    0.001309071   -0.003238868
     18        7          -0.001607601    0.001135052    0.001038765
     19        6          -0.001984098   -0.001614389   -0.001317835
     20        7           0.001620709    0.000770550    0.001736700
     21        1          -0.000567379   -0.000639322    0.000859343
     22        1           0.001283455    0.001604117    0.001319240
     23        1           0.000919034   -0.000134691    0.000517733
     24        1          -0.000620219   -0.000409333   -0.000011251
     25        1          -0.001312456   -0.000255985    0.000450327
     26        1          -0.000715613   -0.000917128   -0.000781490
     27        1           0.000364090   -0.002150594    0.000659742
     28        1          -0.000165355    0.000525241    0.001405008
     29        1          -0.000171663   -0.000969285    0.000594990
     30        1          -0.000841868   -0.001341657   -0.001043382
     31        1           0.000846916    0.000165679    0.000732611
     32        1          -0.000594194   -0.000680041   -0.000115838
     33        1          -0.000814637   -0.001598310    0.000998766
     34        1           0.000391872   -0.000052644   -0.000038706
     35        1           0.000116074    0.000363794    0.000287318
     36        1           0.001242493    0.000423077    0.000430819
     37        1          -0.001108458    0.000150060   -0.000697768
     38        1           0.000510662   -0.000595418    0.001270315
     39        1           0.001181482    0.001344979   -0.000257358
     40        1          -0.001325355    0.000657053   -0.000045541
     41        1          -0.000279079   -0.000529128   -0.000353147
     42        1          -0.000485990    0.000082372    0.000018172
     43        1          -0.000081168    0.000157770   -0.000206712
     44        8           0.010140869    0.003064560    0.002677459
     45        1           0.003887103   -0.002206537   -0.002218331
     46        1           0.003290560   -0.004369223   -0.000846896
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000497669    0.000670945   -0.000191961
     49        1          -0.000596165   -0.001168230    0.001601601
     50        1          -0.000059069   -0.000001377    0.000306786
     51        6           0.000296721    0.000034911    0.000140490
     52        1          -0.000939367   -0.003637644   -0.002819854
     53        1          -0.000988758    0.003103087   -0.000738030
     54        6           0.003522680   -0.002012177    0.001343947
     55        1           0.000549678   -0.002412909    0.000447165
     56        1           0.001094085    0.001208938    0.000951065
     57        6          -0.018354618    0.010082164    0.000548821
     58        8           0.016154564    0.000755822    0.006958428
     59        7          -0.003841262   -0.005287768    0.002999373
     60        1          -0.001190461    0.002247806   -0.008766381
     61        1           0.002537758   -0.003058117    0.000178224
     62       30          -0.003658299   -0.003213103   -0.006030776
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.018354618 RMS     0.003001761

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011222929 RMS     0.001989981
 Search for a local minimum.
 Step number  20 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   18   19
 ITU=  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -6.28491   0.00000   0.00128   0.00236   0.00255
     Eigenvalues ---    0.00320   0.00348   0.00360   0.00407   0.00470
     Eigenvalues ---    0.00772   0.00819   0.00878   0.00897   0.01140
     Eigenvalues ---    0.01163   0.01421   0.01643   0.01677   0.01749
     Eigenvalues ---    0.01918   0.02116   0.02272   0.02323   0.02353
     Eigenvalues ---    0.02396   0.02429   0.02511   0.02561   0.02576
     Eigenvalues ---    0.02718   0.02726   0.03030   0.03194   0.03494
     Eigenvalues ---    0.03706   0.03858   0.03900   0.04027   0.04385
     Eigenvalues ---    0.04599   0.04695   0.04811   0.05038   0.05155
     Eigenvalues ---    0.05299   0.05355   0.05379   0.05404   0.05428
     Eigenvalues ---    0.05454   0.05511   0.05587   0.05599   0.05614
     Eigenvalues ---    0.05685   0.05822   0.06927   0.07327   0.07917
     Eigenvalues ---    0.08341   0.08433   0.08766   0.08869   0.09177
     Eigenvalues ---    0.09428   0.09517   0.10638   0.11486   0.12104
     Eigenvalues ---    0.12401   0.12639   0.12742   0.12852   0.12988
     Eigenvalues ---    0.13842   0.14714   0.15408   0.15650   0.15884
     Eigenvalues ---    0.15940   0.15982   0.15991   0.15995   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16004   0.16022   0.16024   0.16081
     Eigenvalues ---    0.16194   0.16380   0.16517   0.17047   0.18922
     Eigenvalues ---    0.20393   0.20604   0.21017   0.21631   0.22256
     Eigenvalues ---    0.22457   0.22807   0.22916   0.23136   0.23355
     Eigenvalues ---    0.23601   0.23980   0.24508   0.24782   0.25256
     Eigenvalues ---    0.25908   0.27799   0.28295   0.28441   0.28701
     Eigenvalues ---    0.28836   0.29510   0.29563   0.30782   0.32375
     Eigenvalues ---    0.32624   0.34299   0.35918   0.36844   0.37052
     Eigenvalues ---    0.37130   0.37171   0.37218   0.37225   0.37227
     Eigenvalues ---    0.37227   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37231   0.37232   0.37235
     Eigenvalues ---    0.37241   0.37250   0.37306   0.38192   0.40421
     Eigenvalues ---    0.43239   0.43668   0.46097   0.46872   0.47504
     Eigenvalues ---    0.47667   0.47686   0.47972   0.50468   0.50743
     Eigenvalues ---    0.51087   0.55216   0.58397   0.59686   0.60300
     Eigenvalues ---    0.61702   0.72331   0.78753   0.819591000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.28493383D+00 EMin=-6.28491183D+00
 I=     1 Eig=   -6.28D+00 Dot1=  7.06D-03
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  7.06D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  1.17D-03.
 Skip linear search -- no minimum in search direction.
 SLEqS3 Cycle:   192 Max:0.114052     RMS: 4200.86     Conv:0.407022E-01
 New curvilinear step failed, DQL= 6.98D+00 SP=-9.28D-02.
 ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   180 Max:0.666852E-01 RMS: 2100.43     Conv:0.203511E-01
 New curvilinear step failed, DQL= 7.00D+00 SP=-1.08D-01.
 ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   208 Max:0.163153E-01 RMS: 1050.22     Conv:0.101756E-01
 New curvilinear step failed, DQL= 7.01D+00 SP=-9.46D-02.
 ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   195 Max:0.166789E-01 RMS: 525.108     Conv:0.508778E-02
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.24D-01.
 ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   192 Max:0.408031E-02 RMS: 262.554     Conv:0.254389E-02
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.02D-01.
 ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   221 Max:0.203763E-02 RMS:0.261778E-03 Conv:0.127194E-02
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.03D-01.
 ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   105 Max:0.586873E-02 RMS: 65.6385     Conv:0.635972E-03
 Iteration  1 RMS(Cart)=  0.00125956 RMS(Int)=  0.00043459
 SLEqS3 Cycle:    45 Max:0.605349E-02 RMS: 10.9168     Conv:0.105772E-03
 Iteration  2 RMS(Cart)=  0.00043389 RMS(Int)=  0.00043188
 SLEqS3 Cycle:  1861 Max:0.208379E-02 RMS:0.186763E-03 Conv:0.252883E-04
 SLEqS3 Cycle:  1861 Max:0.207905E-02 RMS:0.186424E-03 Conv:0.252883E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.01D-01.
 ITry= 7 IFail=1 DXMaxC= 1.09D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   105 Max:0.293437E-02 RMS: 32.8192     Conv:0.317986E-03
 Iteration  1 RMS(Cart)=  0.00062979 RMS(Int)=  0.00021729
 SLEqS3 Cycle:   404 Max:0.509118E-03 RMS:0.654104E-04 Conv:0.528758E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-8.26D-02.
 ITry= 8 IFail=1 DXMaxC= 3.84D-03 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   105 Max:0.146718E-02 RMS: 16.4096     Conv:0.158993E-03
 Iteration  1 RMS(Cart)=  0.00031490 RMS(Int)=  0.00010865
 SLEqS3 Cycle:   751 Max:0.254478E-03 RMS:0.326826E-04 Conv:0.265713E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-8.26D-02.
 ITry= 9 IFail=1 DXMaxC= 1.92D-03 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   105 Max:0.733591E-03 RMS: 8.20481     Conv:0.794965E-04
 Iteration  1 RMS(Cart)=  0.00015745 RMS(Int)=  0.00005432
 SLEqS3 Cycle:  1762 Max:0.127021E-03 RMS:0.163342E-04 Conv:0.133171E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-8.26D-02.
 ITry=10 IFail=1 DXMaxC= 9.61D-04 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03262868 RMS(Int)=  0.38186431 XScale=  0.08549862
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00652574 RMS(Int)=  0.38231439 XScale=  0.08543087
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00130515 RMS(Int)=  0.38241270 XScale=  0.08541546
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00026103 RMS(Int)=  0.38243270 XScale=  0.08541230
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00005221 RMS(Int)=  0.38243671 XScale=  0.08541166
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00001044 RMS(Int)=  0.38243752 XScale=  0.08541154
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00000209 RMS(Int)=  0.38243768 XScale=  0.08541151
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00000042 RMS(Int)=  0.38071719 XScale=  0.08541151
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000008 RMS(Int)=  0.03234982 XScale=************
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000534 RMS(Int)=  0.00000673 XScale=  5.09237013
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41446   0.00019   0.00000   0.00000   0.00001  -8.41445
    Y1        1.14111   0.00102   0.00000   0.00000  -0.00001   1.14110
    Z1        1.49737  -0.00172   0.00000   0.00000   0.00000   1.49736
    X7       -2.79383   0.00171   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99115  -0.00174   0.00000   0.00000   0.00000   8.99115
    Z7        3.25687  -0.00209   0.00000   0.00000   0.00001   3.25687
   X14       10.67111   0.00078   0.00000   0.00000   0.00000  10.67112
   Y14        1.10934  -0.00164   0.00000   0.00000   0.00000   1.10934
   Z14        4.16564   0.00052   0.00000   0.00000  -0.00001   4.16563
   X47       -5.76896  -0.00340   0.00000   0.00000  -0.00002  -5.76898
   Y47       -3.52326  -0.00325   0.00000   0.00000   0.00001  -3.52325
   Z47        6.28749   0.00023   0.00000   0.00000   0.00000   6.28749
    R1        2.90630   0.00464   0.00000  -0.00678   0.00000   2.90630
    R2        2.07253   0.00114   0.00000  -0.00856   0.00000   2.07253
    R3        2.06973   0.00168   0.00000  -0.00241   0.00000   2.06973
    R4        2.07306   0.00097   0.00000   0.01343   0.00000   2.07306
    R5        2.91408   0.00464   0.00000   0.00798   0.00000   2.91408
    R6        2.07483   0.00046   0.00000  -0.00798   0.00000   2.07483
    R7        2.07663  -0.00112   0.00000  -0.01522   0.00000   2.07663
    R8        2.86586   0.00304   0.00000  -0.00750   0.00000   2.86586
    R9        2.06830   0.00069   0.00000   0.00157   0.00000   2.06830
   R10        2.08019  -0.00105   0.00000  -0.00927   0.00000   2.08019
   R11        2.53668   0.00006   0.00000  -0.09287   0.00000   2.53668
   R12        2.39680   0.00756   0.00000   0.04571   0.00000   2.39680
   R13        2.18160   0.01077   0.00000   0.02124   0.00000   2.18160
   R14        3.94167   0.00381   0.00000  -0.00198   0.00000   3.94167
   R15        2.91875   0.00312   0.00000  -0.08029   0.00000   2.91875
   R16        2.07017   0.00047   0.00000   0.01582   0.00000   2.07017
   R17        2.07298  -0.00061   0.00000  -0.00531   0.00000   2.07298
   R18        2.08048  -0.00154   0.00000  -0.01009   0.00000   2.08048
   R19        2.83204   0.00135   0.00000  -0.01530   0.00000   2.83204
   R20        2.07143  -0.00107   0.00000   0.00335   0.00000   2.07143
   R21        2.08015  -0.00066   0.00000   0.00831   0.00000   2.08015
   R22        2.61714  -0.00117   0.00000  -0.00896   0.00000   2.61714
   R23        2.65395  -0.00023   0.00000   0.01340   0.00000   2.65395
   R24        2.66269  -0.00142   0.00000  -0.02188   0.00000   2.66269
   R25        2.04061   0.00073   0.00000   0.00521   0.00000   2.04061
   R26        2.58336  -0.00089   0.00000  -0.00671   0.00000   2.58336
   R27        1.91257   0.00013   0.00000  -0.00105   0.00000   1.91257
   R28        2.54247  -0.00093   0.00000   0.01824   0.00000   2.54247
   R29        2.03456   0.00008   0.00000   0.00020   0.00000   2.03456
   R30        3.91492  -0.00084   0.00000  -0.01058   0.00000   3.91492
   R31        2.93053   0.00149   0.00000  -0.00086   0.00000   2.93053
   R32        2.07480  -0.00068   0.00000  -0.00443   0.00000   2.07480
   R33        2.07182  -0.00022   0.00000  -0.00554   0.00000   2.07182
   R34        2.06822   0.00045   0.00000   0.00173   0.00000   2.06822
   R35        2.83866   0.00260   0.00000   0.01330   0.00000   2.83866
   R36        2.07985  -0.00081   0.00000  -0.00496   0.00000   2.07985
   R37        2.07745  -0.00074   0.00000  -0.00288   0.00000   2.07745
   R38        2.62250  -0.00292   0.00000  -0.04176   0.00000   2.62250
   R39        2.65127   0.00027   0.00000   0.01016   0.00000   2.65127
   R40        2.66211  -0.00209   0.00000  -0.02530   0.00000   2.66211
   R41        2.03752  -0.00028   0.00000  -0.00189   0.00000   2.03752
   R42        2.58831   0.00036   0.00000   0.01920   0.00000   2.58831
   R43        1.91551  -0.00042   0.00000  -0.00263   0.00000   1.91551
   R44        2.53832  -0.00151   0.00000  -0.00940   0.00000   2.53832
   R45        2.03811   0.00017   0.00000   0.00107   0.00000   2.03811
   R46        3.91603  -0.00152   0.00000  -0.01677   0.00000   3.91603
   R47        1.86181   0.00170   0.00000   0.01889   0.00000   1.86181
   R48        2.37394   0.00479   0.00000  -0.04577   0.00000   2.37394
   R49        3.69357  -0.00518   0.00000   0.00857   0.00000   3.69357
   R50        2.06796   0.00031   0.00000  -0.00073   0.00000   2.06796
   R51        2.07097   0.00189   0.00000  -0.00659   0.00000   2.07097
   R52        2.07074   0.00016   0.00000  -0.01901   0.00000   2.07074
   R53        2.92660  -0.00255   0.00000  -0.06877   0.00000   2.92660
   R54        2.08334  -0.00335   0.00000  -0.01139   0.00000   2.08334
   R55        2.07024   0.00256   0.00000  -0.01192   0.00000   2.07024
   R56        2.95481   0.00073   0.00000   0.00342   0.00000   2.95481
   R57        2.06724   0.00201   0.00000   0.00353   0.00000   2.06724
   R58        2.06657   0.00132   0.00000  -0.01009   0.00000   2.06657
   R59        2.86623   0.00154   0.00000  -0.02147   0.00000   2.86623
   R60        2.41002   0.00275   0.00000   0.08572   0.00000   2.41002
   R61        2.54113   0.00717   0.00000  -0.01213   0.00000   2.54113
   R62        3.78117  -0.00119   0.00000  -0.06480   0.00000   3.78117
   R63        1.92368   0.00891   0.00000   0.08453   0.00000   1.92368
   R64        1.91254   0.00017   0.00000   0.01129   0.00000   1.91254
    A1        1.93210   0.00037   0.00000  -0.00377   0.00000   1.93210
    A2        1.92769   0.00122   0.00000   0.00729   0.00000   1.92769
    A3        1.94760   0.00012   0.00000  -0.00410   0.00000   1.94760
    A4        1.87343  -0.00033   0.00000  -0.00189   0.00000   1.87343
    A5        1.88592  -0.00030   0.00000   0.00596   0.00000   1.88592
    A6        1.89486  -0.00115   0.00000  -0.00346   0.00000   1.89486
    A7        1.98857  -0.00036   0.00000  -0.05837   0.00000   1.98857
    A8        1.90505   0.00033   0.00000   0.00915   0.00000   1.90505
    A9        1.92143   0.00003   0.00000   0.01341   0.00000   1.92143
   A10        1.89084   0.00006   0.00000   0.02795   0.00000   1.89084
   A11        1.88904   0.00010   0.00000   0.01809   0.00000   1.88904
   A12        1.86469  -0.00015   0.00000  -0.00719   0.00000   1.86469
   A13        1.97630   0.00183   0.00000  -0.00651   0.00000   1.97630
   A14        1.93888  -0.00017   0.00000  -0.01708   0.00000   1.93888
   A15        1.88921   0.00102   0.00000   0.03518   0.00000   1.88921
   A16        1.89794  -0.00103   0.00000   0.00541   0.00000   1.89794
   A17        1.86592  -0.00108   0.00000  -0.01056   0.00000   1.86592
   A18        1.89253  -0.00068   0.00000  -0.00616   0.00000   1.89253
   A19        1.99830   0.00377   0.00000   0.07810   0.00000   1.99830
   A20        2.15168  -0.00307   0.00000  -0.04274   0.00000   2.15168
   A21        2.13179  -0.00061   0.00000  -0.03426   0.00000   2.13179
   A22        1.92148  -0.00007   0.00000   0.04909   0.00000   1.92148
   A23        1.76898   0.00140   0.00000   0.00319   0.00000   1.76898
   A24        1.92917   0.00201   0.00000   0.01177   0.00000   1.92917
   A25        1.92009   0.00075   0.00000  -0.02045   0.00000   1.92009
   A26        1.96492  -0.00162   0.00000  -0.02087   0.00000   1.96492
   A27        1.89313  -0.00130   0.00000   0.00617   0.00000   1.89313
   A28        1.89337  -0.00053   0.00000   0.00176   0.00000   1.89337
   A29        1.86062   0.00060   0.00000   0.02299   0.00000   1.86062
   A30        1.94674   0.00119   0.00000  -0.04924   0.00000   1.94674
   A31        1.92480  -0.00118   0.00000  -0.00970   0.00000   1.92480
   A32        1.90938   0.00060   0.00000   0.01637   0.00000   1.90938
   A33        1.89271  -0.00035   0.00000   0.02177   0.00000   1.89271
   A34        1.92797  -0.00041   0.00000   0.02263   0.00000   1.92797
   A35        1.86027   0.00007   0.00000   0.00047   0.00000   1.86027
   A36        2.30468   0.00021   0.00000  -0.02687   0.00000   2.30468
   A37        2.14301  -0.00059   0.00000   0.00795   0.00000   2.14301
   A38        1.83376   0.00037   0.00000   0.01836   0.00000   1.83376
   A39        1.90984  -0.00069   0.00000  -0.01709   0.00000   1.90984
   A40        2.24654   0.00134   0.00000   0.01716   0.00000   2.24654
   A41        2.12622  -0.00064   0.00000   0.00051   0.00000   2.12622
   A42        1.90227  -0.00007   0.00000  -0.01034   0.00000   1.90227
   A43        2.18549   0.00036   0.00000   0.00739   0.00000   2.18549
   A44        2.19530  -0.00029   0.00000   0.00277   0.00000   2.19530
   A45        1.91632  -0.00071   0.00000  -0.01208   0.00000   1.91632
   A46        2.16993  -0.00011   0.00000   0.00254   0.00000   2.16993
   A47        2.19692   0.00082   0.00000   0.00957   0.00000   2.19692
   A48        1.86180   0.00115   0.00000   0.02126   0.00000   1.86180
   A49        2.17731  -0.00207   0.00000  -0.02526   0.00000   2.17731
   A50        2.24395   0.00093   0.00000   0.00443   0.00000   2.24395
   A51        1.93551   0.00093   0.00000   0.00430   0.00000   1.93551
   A52        1.94849  -0.00039   0.00000  -0.00343   0.00000   1.94849
   A53        1.92490   0.00022   0.00000   0.00208   0.00000   1.92490
   A54        1.89506  -0.00036   0.00000  -0.00173   0.00000   1.89506
   A55        1.87901  -0.00034   0.00000  -0.00164   0.00000   1.87901
   A56        1.87855  -0.00008   0.00000   0.00031   0.00000   1.87855
   A57        1.96703  -0.00007   0.00000  -0.01954   0.00000   1.96703
   A58        1.90606  -0.00008   0.00000  -0.00448   0.00000   1.90606
   A59        1.92013  -0.00046   0.00000   0.00707   0.00000   1.92013
   A60        1.90591   0.00037   0.00000   0.01054   0.00000   1.90591
   A61        1.90939   0.00022   0.00000   0.00812   0.00000   1.90939
   A62        1.85169   0.00003   0.00000  -0.00054   0.00000   1.85169
   A63        2.29803  -0.00091   0.00000  -0.03640   0.00000   2.29803
   A64        2.15464   0.00218   0.00000   0.04875   0.00000   2.15464
   A65        1.83018  -0.00127   0.00000  -0.01242   0.00000   1.83018
   A66        1.91287   0.00126   0.00000   0.01895   0.00000   1.91287
   A67        2.23625  -0.00013   0.00000  -0.00997   0.00000   2.23625
   A68        2.13407  -0.00112   0.00000  -0.00894   0.00000   2.13407
   A69        1.90320   0.00091   0.00000   0.00807   0.00000   1.90320
   A70        2.18885  -0.00024   0.00000  -0.00380   0.00000   2.18885
   A71        2.19105  -0.00067   0.00000  -0.00413   0.00000   2.19105
   A72        1.91776  -0.00183   0.00000  -0.02721   0.00000   1.91776
   A73        2.17290   0.00094   0.00000   0.01616   0.00000   2.17290
   A74        2.19251   0.00088   0.00000   0.01104   0.00000   2.19251
   A75        1.86031   0.00095   0.00000   0.01316   0.00000   1.86031
   A76        2.14736   0.00000   0.00000  -0.03314   0.00000   2.14736
   A77        2.24103  -0.00094   0.00000   0.02062   0.00000   2.24103
   A78        1.69573  -0.00020   0.00000  -0.02210   0.00000   1.69573
   A79        1.98029  -0.00440   0.00000   0.10685   0.00000   1.98029
   A80        1.92139   0.00104   0.00000  -0.02025   0.00000   1.92139
   A81        2.15610   0.00066   0.00000   0.00540   0.00000   2.15610
   A82        2.79723  -0.00155   0.00000   0.00038   0.00000   2.79723
   A83        1.88894   0.00028   0.00000   0.02100   0.00000   1.88894
   A84        1.87806  -0.00031   0.00000  -0.00228   0.00000   1.87806
   A85        1.94642   0.00076   0.00000  -0.01950   0.00000   1.94642
   A86        1.88194  -0.00020   0.00000   0.00033   0.00000   1.88194
   A87        1.93671  -0.00023   0.00000  -0.01588   0.00000   1.93671
   A88        1.92940  -0.00032   0.00000   0.01741   0.00000   1.92940
   A89        1.92285  -0.00138   0.00000   0.02329   0.00000   1.92285
   A90        1.92668  -0.00333   0.00000  -0.02944   0.00000   1.92668
   A91        1.97361   0.00663   0.00000  -0.00743   0.00000   1.97361
   A92        1.85179   0.00179   0.00000  -0.00099   0.00000   1.85179
   A93        1.90525  -0.00428   0.00000  -0.00950   0.00000   1.90525
   A94        1.87917   0.00028   0.00000   0.02441   0.00000   1.87917
   A95        1.90225   0.00144   0.00000   0.05814   0.00000   1.90225
   A96        1.93343  -0.00348   0.00000  -0.03081   0.00000   1.93343
   A97        1.91294   0.00363   0.00000  -0.05296   0.00000   1.91294
   A98        1.88713   0.00031   0.00000  -0.00874   0.00000   1.88713
   A99        1.92794  -0.00173   0.00000  -0.01257   0.00000   1.92794
   A100       1.90014  -0.00027   0.00000   0.04715   0.00000   1.90014
   A101       2.13690  -0.00326   0.00000  -0.10544   0.00000   2.13690
   A102       2.05471   0.00691   0.00000   0.01768   0.00000   2.05470
   A103       2.07156  -0.00274   0.00000   0.09196   0.00000   2.07156
   A104       3.14159   0.01122   0.00000   0.34194   0.00000   3.14159
   A105       2.07672  -0.00152   0.00000   0.01759   0.00000   2.07672
   A106       2.11068   0.00067   0.00000  -0.00001   0.00000   2.11068
   A107       2.05135   0.00179   0.00000   0.00155   0.00000   2.05135
   A108       1.76098  -0.00016   0.00000   0.06783   0.00000   1.76098
   A109       1.92817   0.00278   0.00000  -0.01654   0.00000   1.92818
   A110       1.99017  -0.00340   0.00000  -0.12526   0.00000   1.99017
   A111       2.19129  -0.00140   0.00000  -0.04628   0.00000   2.19128
   A112       1.92517   0.00483   0.00000  -0.01388   0.00000   1.92517
   A113       1.67938  -0.00315   0.00000   0.10513   0.00000   1.67938
    D1       -0.88995  -0.00022   0.00000  -0.00096   0.00000  -0.88995
    D2        1.22598  -0.00014   0.00000   0.00223   0.00000   1.22598
    D3       -3.01568  -0.00011   0.00000   0.00663   0.00000  -3.01568
    D4       -2.96247  -0.00081   0.00000  -0.00086   0.00000  -2.96247
    D5       -0.84653  -0.00074   0.00000   0.00233   0.00000  -0.84653
    D6        1.19499  -0.00070   0.00000   0.00672   0.00000   1.19499
    D7        1.21121  -0.00027   0.00000   0.00129   0.00000   1.21121
    D8       -2.95603  -0.00020   0.00000   0.00448   0.00000  -2.95603
    D9       -0.91451  -0.00016   0.00000   0.00887   0.00000  -0.91451
   D10       -1.18547   0.00056   0.00000   0.00510   0.00000  -1.18547
   D11        0.95620   0.00042   0.00000  -0.00552   0.00000   0.95620
   D12        3.03219   0.00012   0.00000  -0.00121   0.00000   3.03219
   D13        2.97390   0.00033   0.00000   0.01182   0.00000   2.97390
   D14       -1.16761   0.00020   0.00000   0.00120   0.00000  -1.16761
   D15        0.90837  -0.00010   0.00000   0.00551   0.00000   0.90837
   D16        0.95806   0.00042   0.00000  -0.00382   0.00000   0.95806
   D17        3.09973   0.00029   0.00000  -0.01444   0.00000   3.09973
   D18       -1.10747  -0.00002   0.00000  -0.01014   0.00000  -1.10747
   D19       -0.83720   0.00050   0.00000  -0.02277   0.00000  -0.83720
   D20        2.36063  -0.00133   0.00000  -0.04353   0.00000   2.36063
   D21       -3.00141   0.00022   0.00000  -0.00017   0.00000  -3.00141
   D22        0.19642  -0.00162   0.00000  -0.02093   0.00000   0.19642
   D23        1.24178   0.00212   0.00000   0.00993   0.00000   1.24178
   D24       -1.84357   0.00029   0.00000  -0.01083   0.00000  -1.84357
   D25       -3.06362  -0.00177   0.00000  -0.01079   0.00000  -3.06362
   D26        0.02244  -0.00004   0.00000   0.00934   0.00000   0.02244
   D27        3.01289   0.00171   0.00000   0.03094   0.00000   3.01289
   D28       -0.06826  -0.00039   0.00000   0.00517   0.00000  -0.06826
   D29       -0.36967   0.00191   0.00000  -0.05216   0.00000  -0.36967
   D30        0.35800   0.00168   0.00000  -0.02438   0.00000   0.35800
   D31       -1.00892   0.00055   0.00000   0.01396   0.00000  -1.00892
   D32        1.09532   0.00010   0.00000   0.00227   0.00000   1.09532
   D33        3.13600  -0.00015   0.00000   0.00691   0.00000   3.13600
   D34       -3.09920   0.00041   0.00000   0.01192   0.00000  -3.09920
   D35       -0.99496  -0.00004   0.00000   0.00024   0.00000  -0.99496
   D36        1.04572  -0.00029   0.00000   0.00487   0.00000   1.04572
   D37        1.11153   0.00019   0.00000   0.01017   0.00000   1.11153
   D38       -3.06742  -0.00026   0.00000  -0.00151   0.00000  -3.06742
   D39       -1.02674  -0.00051   0.00000   0.00313   0.00000  -1.02674
   D40        2.11696  -0.00131   0.00000  -0.02305   0.00000   2.11696
   D41       -0.95129  -0.00098   0.00000  -0.01215   0.00000  -0.95129
   D42       -0.00597  -0.00036   0.00000   0.00575   0.00000  -0.00597
   D43       -3.07423  -0.00003   0.00000   0.01666   0.00000  -3.07423
   D44       -2.03865  -0.00001   0.00000  -0.02014   0.00000  -2.03865
   D45        1.17628   0.00031   0.00000  -0.00924   0.00000   1.17628
   D46       -3.04545  -0.00052   0.00000   0.01131   0.00000  -3.04545
   D47        0.13315  -0.00061   0.00000  -0.00683   0.00000   0.13315
   D48        0.03231  -0.00083   0.00000   0.00183   0.00000   0.03231
   D49       -3.07228  -0.00092   0.00000  -0.01631   0.00000  -3.07228
   D50        3.07077   0.00007   0.00000  -0.01654   0.00000   3.07077
   D51       -0.05493   0.00002   0.00000  -0.00475   0.00000  -0.05493
   D52       -0.01445   0.00032   0.00000  -0.00652   0.00000  -0.01445
   D53       -3.14015   0.00027   0.00000   0.00527   0.00000  -3.14015
   D54       -0.03870   0.00103   0.00000   0.00339   0.00000  -0.03870
   D55        3.11857  -0.00009   0.00000  -0.02365   0.00000   3.11857
   D56        3.06891   0.00116   0.00000   0.02050   0.00000   3.06891
   D57       -0.05701   0.00004   0.00000  -0.00654   0.00000  -0.05701
   D58       -0.00954   0.00033   0.00000   0.00908   0.00000  -0.00954
   D59        3.12611   0.00008   0.00000   0.01464   0.00000   3.12611
   D60        3.11605   0.00039   0.00000  -0.00275   0.00000   3.11605
   D61       -0.03148   0.00014   0.00000   0.00281   0.00000  -0.03148
   D62        0.02918  -0.00081   0.00000  -0.00725   0.00000   0.02918
   D63       -3.12889   0.00033   0.00000   0.02081   0.00000  -3.12889
   D64       -3.10636  -0.00056   0.00000  -0.01289   0.00000  -3.10636
   D65        0.01876   0.00058   0.00000   0.01518   0.00000   0.01876
   D66        2.87259  -0.00023   0.00000   0.03111   0.00000   2.87259
   D67        0.52088  -0.00016   0.00000   0.05074   0.00000   0.52088
   D68       -1.34742   0.00384   0.00000  -0.00137   0.00000  -1.34742
   D69       -0.24979  -0.00159   0.00000  -0.00207   0.00000  -0.24980
   D70       -2.60151  -0.00152   0.00000   0.01755   0.00000  -2.60151
   D71        1.81338   0.00248   0.00000  -0.03455   0.00000   1.81338
   D72       -0.64229  -0.00052   0.00000  -0.00047   0.00000  -0.64229
   D73       -2.76379  -0.00088   0.00000   0.00229   0.00000  -2.76379
   D74        1.49373  -0.00061   0.00000   0.00152   0.00000   1.49373
   D75        1.47345  -0.00061   0.00000  -0.00204   0.00000   1.47345
   D76       -0.64804  -0.00097   0.00000   0.00072   0.00000  -0.64804
   D77       -2.67372  -0.00070   0.00000  -0.00005   0.00000  -2.67372
   D78       -2.72213  -0.00083   0.00000  -0.00250   0.00000  -2.72213
   D79        1.43957  -0.00119   0.00000   0.00026   0.00000   1.43957
   D80       -0.58611  -0.00092   0.00000  -0.00051   0.00000  -0.58611
   D81       -0.56917  -0.00015   0.00000   0.00982   0.00000  -0.56917
   D82        2.54042  -0.00037   0.00000   0.00621   0.00000   2.54042
   D83        1.55241  -0.00005   0.00000  -0.00145   0.00000   1.55241
   D84       -1.62119  -0.00026   0.00000  -0.00507   0.00000  -1.62119
   D85       -2.71121   0.00032   0.00000   0.00830   0.00000  -2.71121
   D86        0.39837   0.00011   0.00000   0.00469   0.00000   0.39837
   D87        3.08501   0.00044   0.00000   0.01511   0.00000   3.08501
   D88       -0.05364  -0.00017   0.00000  -0.00227   0.00000  -0.05364
   D89       -0.02895   0.00057   0.00000   0.01725   0.00000  -0.02895
   D90        3.11558  -0.00003   0.00000  -0.00013   0.00000   3.11558
   D91       -3.09236  -0.00038   0.00000  -0.01301   0.00000  -3.09236
   D92        0.03627  -0.00005   0.00000  -0.00198   0.00000   0.03627
   D93        0.02450  -0.00056   0.00000  -0.01653   0.00000   0.02450
   D94       -3.13006  -0.00023   0.00000  -0.00549   0.00000  -3.13006
   D95        0.02305  -0.00035   0.00000  -0.01150   0.00000   0.02305
   D96       -2.86022  -0.00028   0.00000  -0.01837   0.00000  -2.86022
   D97       -3.12128   0.00021   0.00000   0.00466   0.00000  -3.12128
   D98        0.27863   0.00028   0.00000  -0.00220   0.00000   0.27863
   D99       -0.01106   0.00034   0.00000   0.00977   0.00000  -0.01106
   D100       3.12576   0.00021   0.00000   0.00744   0.00000   3.12576
   D101      -3.13967   0.00001   0.00000  -0.00129   0.00000  -3.13967
   D102      -0.00285  -0.00012   0.00000  -0.00362   0.00000  -0.00285
   D103      -0.00713   0.00002   0.00000   0.00129   0.00000  -0.00713
   D104       2.85767   0.00016   0.00000  -0.00209   0.00000   2.85767
   D105       3.13931   0.00015   0.00000   0.00364   0.00000   3.13931
   D106      -0.27908   0.00029   0.00000   0.00026   0.00000  -0.27908
   D107       0.92254  -0.00148   0.00000  -0.03079   0.00000   0.92254
   D108       3.10648   0.00132   0.00000  -0.02020   0.00000   3.10648
   D109      -1.18736   0.00039   0.00000   0.08311   0.00000  -1.18736
   D110      -1.90133  -0.00173   0.00000  -0.03525   0.00000  -1.90133
   D111       0.28261   0.00107   0.00000  -0.02466   0.00000   0.28261
   D112       2.27195   0.00014   0.00000   0.07864   0.00000   2.27195
   D113      -0.38772  -0.00142   0.00000   0.01856   0.00000  -0.38772
   D114       1.62963  -0.00187   0.00000   0.02052   0.00000   1.62962
   D115       0.61182  -0.00114   0.00000   0.02878   0.00000   0.61182
   D116      -1.45188   0.00353   0.00000  -0.07309   0.00000  -1.45188
   D117      -2.37166   0.00044   0.00000   0.02094   0.00000  -2.37166
   D118       1.79986  -0.00106   0.00000  -0.02349   0.00000   1.79986
   D119      -0.30256  -0.00398   0.00000  -0.07340   0.00000  -0.30256
   D120      -0.49265  -0.00151   0.00000   0.03842   0.00000  -0.49265
   D121      -2.60431  -0.00301   0.00000  -0.00600   0.00000  -2.60431
   D122       1.57645  -0.00592   0.00000  -0.05592   0.00000   1.57645
   D123       3.05044   0.00012   0.00000  -0.00401   0.00000   3.05044
   D124       1.01094   0.00075   0.00000   0.00082   0.00000   1.01094
   D125      -1.09547  -0.00176   0.00000  -0.00438   0.00000  -1.09547
   D126      -1.12540   0.00083   0.00000  -0.00146   0.00000  -1.12540
   D127       3.11829   0.00146   0.00000   0.00337   0.00000   3.11829
   D128       1.01189  -0.00105   0.00000  -0.00183   0.00000   1.01189
   D129       0.96179   0.00022   0.00000   0.00003   0.00000   0.96179
   D130      -1.07771   0.00085   0.00000   0.00486   0.00000  -1.07771
   D131       3.09907  -0.00167   0.00000  -0.00034   0.00000   3.09907
   D132      -0.94381  -0.00057   0.00000  -0.02224   0.00000  -0.94381
   D133      -3.01806   0.00025   0.00000  -0.02917   0.00000  -3.01806
   D134       1.16803   0.00044   0.00000  -0.03408   0.00000   1.16803
   D135       1.20325  -0.00090   0.00000  -0.00435   0.00000   1.20325
   D136      -0.87100  -0.00008   0.00000  -0.01128   0.00000  -0.87100
   D137      -2.96809   0.00010   0.00000  -0.01619   0.00000  -2.96809
   D138      -3.07701  -0.00083   0.00000   0.00256   0.00000  -3.07701
   D139       1.13193  -0.00002   0.00000  -0.00437   0.00000   1.13193
   D140      -0.96516   0.00017   0.00000  -0.00928   0.00000  -0.96516
   D141       1.31341  -0.00032   0.00000  -0.04455   0.00000   1.31341
   D142      -1.61157  -0.00488   0.00000  -0.07910   0.00000  -1.61157
   D143      -2.87353   0.00270   0.00000  -0.01422   0.00000  -2.87353
   D144       0.48467  -0.00186   0.00000  -0.04877   0.00000   0.48467
   D145      -0.80386   0.00189   0.00000  -0.00352   0.00000  -0.80386
   D146       2.55434  -0.00267   0.00000  -0.03807   0.00000   2.55434
   D147      -0.54300  -0.00692   0.00000   0.01729   0.00000  -0.54300
   D148       2.37998  -0.00117   0.00000   0.04305   0.00000   2.37998
   D149       2.78832   0.00278   0.00000   0.03778   0.00000   2.78832
   D150      -0.02973  -0.00086   0.00000  -0.03019   0.00000  -0.02973
   D151      -0.14499  -0.00148   0.00000   0.02939   0.00000  -0.14499
   D152      -2.96303  -0.00512   0.00000  -0.03857   0.00000  -2.96303
   D153      -0.35657  -0.00289   0.00000   0.01022   0.00000  -0.35657
   D154       1.61013  -0.00200   0.00000   0.01206   0.00000   1.61013
   D155      -2.37616  -0.00321   0.00000   0.01366   0.00000  -2.37616
         Item               Value     Threshold  Converged?
 Maximum Force            0.010871     0.000450     NO 
 RMS     Force            0.001995     0.000300     NO 
 Maximum Displacement     0.000021     0.001800     YES
 RMS     Displacement     0.000005     0.001200     YES
 Predicted change in Energy=-1.340377D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.344335    0.845702    0.810833
      2          6           0       -4.839742    0.921085   -0.643185
      3          6           0       -4.749176   -0.416508   -1.405166
      4          6           0       -3.322895   -0.861863   -1.664577
      5          8           0       -2.524761    0.092577   -2.168499
      6          8           0       -2.921576   -2.051499   -1.484652
      7          6           0       -1.391045    5.062578    1.493264
      8          6           0       -1.334144    4.572407    0.029677
      9          6           0       -0.433144    3.383980   -0.117945
     10          6           0       -0.661511    2.098551   -0.580070
     11          7           0        0.903870    3.385238    0.311891
     12          6           0        1.432447    2.138438    0.124994
     13          7           0        0.499056    1.321120   -0.395507
     14          6           0        5.814243    1.007600    1.690574
     15          6           0        6.086294   -0.094834    0.634396
     16          6           0        4.849059   -0.495350   -0.117470
     17          6           0        3.516691   -0.558732    0.265516
     18          7           0        4.853326   -0.872151   -1.468912
     19          6           0        3.566206   -1.115275   -1.869189
     20          7           0        2.724525   -0.928266   -0.839218
     21          1           0       -4.822010    0.012539    1.340452
     22          1           0       -4.599255    1.764314    1.350050
     23          1           0       -3.257923    0.701746    0.860160
     24          1           0       -5.886446    1.252529   -0.650360
     25          1           0       -4.263756    1.673509   -1.199680
     26          1           0       -5.273854   -1.212409   -0.867414
     27          1           0       -5.227722   -0.286364   -2.387915
     28          1           0       -1.732049    4.258673    2.154737
     29          1           0       -2.089339    5.904085    1.580474
     30          1           0       -0.416416    5.423553    1.856406
     31          1           0       -2.335942    4.293271   -0.316785
     32          1           0       -0.995389    5.395075   -0.618518
     33          1           0       -1.547095    1.697035   -1.049741
     34          1           0        1.388490    4.179968    0.709223
     35          1           0        2.448030    1.868218    0.358934
     36          1           0        5.068021    1.724987    1.324555
     37          1           0        5.456059    0.582576    2.635592
     38          1           0        6.732502    1.563543    1.904028
     39          1           0        6.508036   -0.979677    1.134923
     40          1           0        6.851593    0.246471   -0.077203
     41          1           0        3.093604   -0.364350    1.238015
     42          1           0        5.676156   -0.941099   -2.056853
     43          1           0        3.281973   -1.408264   -2.867475
     44          8           0       -0.494582   -1.118795   -2.396672
     45          1           0       -0.994714   -1.959311   -2.278020
     46          1           0       -1.486181   -0.347721   -2.413948
     47          6           0       -2.775518   -1.543823    3.322102
     48          1           0       -3.147736   -1.599669    2.294548
     49          1           0       -3.102706   -2.444042    3.854622
     50          1           0       -3.250674   -0.679892    3.800227
     51          6           0       -1.233406   -1.406667    3.361090
     52          1           0       -0.891018   -1.258644    4.398525
     53          1           0       -0.915153   -0.517224    2.806311
     54          6           0       -0.492692   -2.639228    2.747056
     55          1           0       -0.844836   -3.549016    3.242001
     56          1           0        0.586569   -2.561707    2.905511
     57          6           0       -0.766099   -2.706630    1.256679
     58          8           0       -0.208181   -1.919535    0.422607
     59          7           0       -1.807225   -3.451305    0.844665
     60          1           0       -2.203977   -3.277723   -0.076593
     61          1           0       -2.370956   -3.968975    1.506871
     62         30           0        0.667155   -0.684634   -0.885995
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1747260      0.1052277      0.0892344
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2949.7686039039 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73595.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.65D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000001    0.000000    0.000001 Ang=   0.00 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.46585087     A.U. after    3 cycles
            NFock=  3  Conv=0.53D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73595.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001067508    0.004331044   -0.001812029
      3        6          -0.000612185    0.000296839    0.000632814
      4        6          -0.001241079    0.006935424   -0.007577139
      5        8          -0.008503860    0.002996586    0.002395802
      6        8          -0.000926893   -0.006954146    0.005544734
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.002775668    0.002291436   -0.003046838
      9        6           0.001067584   -0.003190544   -0.001939520
     10        6          -0.000483863    0.000123301    0.002233936
     11        7          -0.000676501   -0.000404122    0.000064147
     12        6          -0.001073451   -0.001053793    0.001397453
     13        7           0.001246339    0.003165234   -0.003480081
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.001990015   -0.002680566    0.001645233
     16        6          -0.002571991   -0.002060783    0.000129799
     17        6           0.002193989    0.001309048   -0.003239052
     18        7          -0.001607523    0.001135059    0.001038707
     19        6          -0.001984377   -0.001614433   -0.001317871
     20        7           0.001620846    0.000770558    0.001736746
     21        1          -0.000567385   -0.000639291    0.000859324
     22        1           0.001283467    0.001604119    0.001319257
     23        1           0.000919029   -0.000134688    0.000517721
     24        1          -0.000620226   -0.000409330   -0.000011194
     25        1          -0.001312457   -0.000256024    0.000450318
     26        1          -0.000715599   -0.000917100   -0.000781455
     27        1           0.000364133   -0.002150577    0.000659740
     28        1          -0.000165353    0.000525241    0.001405001
     29        1          -0.000171665   -0.000969285    0.000594987
     30        1          -0.000841873   -0.001341658   -0.001043387
     31        1           0.000846908    0.000165682    0.000732616
     32        1          -0.000594194   -0.000680041   -0.000115828
     33        1          -0.000814634   -0.001598338    0.000998744
     34        1           0.000391858   -0.000052658   -0.000038716
     35        1           0.000116053    0.000363796    0.000287301
     36        1           0.001242492    0.000423080    0.000430812
     37        1          -0.001108459    0.000150058   -0.000697763
     38        1           0.000510665   -0.000595413    0.001270317
     39        1           0.001181484    0.001344972   -0.000257349
     40        1          -0.001325348    0.000657046   -0.000045567
     41        1          -0.000279058   -0.000529142   -0.000353142
     42        1          -0.000485946    0.000082372    0.000018155
     43        1          -0.000081160    0.000157767   -0.000206723
     44        8           0.010140989    0.003064545    0.002677438
     45        1           0.003887094   -0.002206550   -0.002218311
     46        1           0.003290578   -0.004369229   -0.000846897
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000497640    0.000670922   -0.000191930
     49        1          -0.000596155   -0.001168221    0.001601604
     50        1          -0.000059047   -0.000001362    0.000306788
     51        6           0.000296676    0.000034857    0.000140433
     52        1          -0.000939348   -0.003637635   -0.002819854
     53        1          -0.000988756    0.003103108   -0.000738031
     54        6           0.003522614   -0.002012071    0.001343892
     55        1           0.000549700   -0.002412900    0.000447145
     56        1           0.001094080    0.001208962    0.000951104
     57        6          -0.018354912    0.010082033    0.000548800
     58        8           0.016154580    0.000755813    0.006958514
     59        7          -0.003841149   -0.005287645    0.002999433
     60        1          -0.001190425    0.002247781   -0.008766364
     61        1           0.002537801   -0.003058083    0.000178207
     62       30          -0.003658356   -0.003213148   -0.006030707
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.018354912 RMS     0.003001773

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011218212 RMS     0.001989403
 Search for a local minimum.
 Step number  21 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   18   19
 ITU=  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -6.28625   0.00000   0.00128   0.00236   0.00255
     Eigenvalues ---    0.00320   0.00348   0.00360   0.00407   0.00470
     Eigenvalues ---    0.00772   0.00819   0.00878   0.00897   0.01140
     Eigenvalues ---    0.01163   0.01421   0.01643   0.01677   0.01749
     Eigenvalues ---    0.01918   0.02117   0.02272   0.02323   0.02353
     Eigenvalues ---    0.02396   0.02429   0.02511   0.02561   0.02576
     Eigenvalues ---    0.02718   0.02726   0.03030   0.03194   0.03494
     Eigenvalues ---    0.03706   0.03858   0.03900   0.04027   0.04385
     Eigenvalues ---    0.04600   0.04695   0.04811   0.05038   0.05156
     Eigenvalues ---    0.05299   0.05355   0.05379   0.05404   0.05428
     Eigenvalues ---    0.05454   0.05511   0.05587   0.05599   0.05614
     Eigenvalues ---    0.05685   0.05822   0.06927   0.07327   0.07917
     Eigenvalues ---    0.08341   0.08433   0.08766   0.08869   0.09177
     Eigenvalues ---    0.09428   0.09517   0.10638   0.11486   0.12104
     Eigenvalues ---    0.12401   0.12639   0.12742   0.12852   0.12988
     Eigenvalues ---    0.13842   0.14714   0.15409   0.15650   0.15884
     Eigenvalues ---    0.15940   0.15982   0.15991   0.15995   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16004   0.16022   0.16024   0.16081
     Eigenvalues ---    0.16194   0.16380   0.16517   0.17047   0.18922
     Eigenvalues ---    0.20393   0.20604   0.21017   0.21631   0.22256
     Eigenvalues ---    0.22457   0.22807   0.22916   0.23136   0.23354
     Eigenvalues ---    0.23601   0.23980   0.24508   0.24782   0.25256
     Eigenvalues ---    0.25908   0.27799   0.28295   0.28441   0.28701
     Eigenvalues ---    0.28835   0.29510   0.29563   0.30782   0.32375
     Eigenvalues ---    0.32624   0.34299   0.35918   0.36844   0.37052
     Eigenvalues ---    0.37130   0.37171   0.37218   0.37225   0.37227
     Eigenvalues ---    0.37227   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37231   0.37232   0.37235
     Eigenvalues ---    0.37241   0.37250   0.37306   0.38192   0.40421
     Eigenvalues ---    0.43240   0.43668   0.46098   0.46873   0.47504
     Eigenvalues ---    0.47667   0.47686   0.47972   0.50468   0.50743
     Eigenvalues ---    0.51087   0.55216   0.58397   0.59686   0.60300
     Eigenvalues ---    0.61702   0.72327   0.78752   0.819601000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.28627260D+00 EMin=-6.28625066D+00
 I=     1 Eig=   -6.29D+00 Dot1=  7.04D-03
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  7.04D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  1.17D-03.
 Skip linear search -- no minimum in search direction.
 SLEqS3 Cycle:   202 Max:0.541839E-01 RMS: 4312.82     Conv:0.417870E-01
 New curvilinear step failed, DQL= 6.98D+00 SP=-7.32D-02.
 ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:  1861 Max:0.455391E-01 RMS:0.587161E-02 Conv:0.208935E-01
 SLEqS3 Cycle:  1861 Max:0.455391E-01 RMS:0.587161E-02 Conv:0.208935E-01
 New curvilinear step failed, DQL= 7.02D+00 SP=-2.01D-03.
 ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   225 Max:0.333729E-01 RMS: 1078.21     Conv:0.104467E-01
 New curvilinear step failed, DQL= 7.01D+00 SP=-1.19D-01.
 ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   203 Max:0.815832E-02 RMS: 539.103     Conv:0.522337E-02
 New curvilinear step failed, DQL= 7.02D+00 SP=-9.96D-02.
 ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:  1861 Max:0.484749E-02 RMS:0.470116E-03 Conv:0.261169E-02
 SLEqS3 Cycle:  1861 Max:0.484749E-02 RMS:0.470116E-03 Conv:0.261169E-02
 New curvilinear step failed, DQL= 7.02D+00 SP=-6.77D-02.
 ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:  1861 Max:0.242184E-02 RMS:0.235282E-03 Conv:0.130584E-02
 SLEqS3 Cycle:  1861 Max:0.242184E-02 RMS:0.235282E-03 Conv:0.130584E-02
 New curvilinear step failed, DQL= 7.02D+00 SP=-6.90D-02.
 ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   105 Max:0.589395E-02 RMS: 67.3879     Conv:0.652922E-03
 Iteration  1 RMS(Cart)=  0.00125442 RMS(Int)=  0.00043476
 SLEqS3 Cycle:    45 Max:0.603548E-02 RMS: 10.0855     Conv:0.977177E-04
 Iteration  2 RMS(Cart)=  0.00044648 RMS(Int)=  0.00043189
 SLEqS3 Cycle:  1861 Max:0.132254E-02 RMS:0.169859E-03 Conv:0.213690E-04
 SLEqS3 Cycle:  1861 Max:0.208354E-02 RMS:0.186649E-03 Conv:0.213690E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.01D-01.
 ITry= 7 IFail=1 DXMaxC= 1.09D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   105 Max:0.294698E-02 RMS: 33.6939     Conv:0.326461E-03
 Iteration  1 RMS(Cart)=  0.00062722 RMS(Int)=  0.00021738
 SLEqS3 Cycle:  1861 Max:0.586007E-03 RMS:0.653825E-04 Conv:0.491318E-04
 SLEqS3 Cycle:   559 Max:0.104189E-02 RMS:0.933822E-04 Conv:0.491318E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-9.92D-02.
 ITry= 8 IFail=1 DXMaxC= 3.82D-03 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   105 Max:0.147349E-02 RMS: 16.8470     Conv:0.163230E-03
 Iteration  1 RMS(Cart)=  0.00031361 RMS(Int)=  0.00010869
 SLEqS3 Cycle:   254 Max:0.388110E-03 RMS:0.467316E-04 Conv:0.246077E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.02D-01.
 ITry= 9 IFail=1 DXMaxC= 1.91D-03 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   105 Max:0.736744E-03 RMS: 8.42348     Conv:0.816152E-04
 Iteration  1 RMS(Cart)=  0.00015681 RMS(Int)=  0.00005434
 SLEqS3 Cycle:  1861 Max:0.260792E-03 RMS:0.233673E-04 Conv:0.123192E-04
 SLEqS3 Cycle:   251 Max:0.127661E-03 RMS:0.163448E-04 Conv:0.123192E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-8.29D-02.
 ITry=10 IFail=1 DXMaxC= 9.54D-04 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03260553 RMS(Int)=  0.38186850 XScale=  0.08549881
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00652111 RMS(Int)=  0.38231889 XScale=  0.08543090
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00130422 RMS(Int)=  0.38241724 XScale=  0.08541546
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00026084 RMS(Int)=  0.38243725 XScale=  0.08541230
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00005217 RMS(Int)=  0.38244126 XScale=  0.08541166
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00001043 RMS(Int)=  0.38244207 XScale=  0.08541154
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00000209 RMS(Int)=  0.38195281 XScale=  0.08541151
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00000042 RMS(Int)=  0.38071713 XScale=  0.08541151
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000008 RMS(Int)=  0.03234982 XScale=************
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000431 RMS(Int)=  0.00000543 XScale=  5.09314685
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41445   0.00019   0.00000   0.00000   0.00001  -8.41444
    Y1        1.14110   0.00102   0.00000   0.00000  -0.00001   1.14109
    Z1        1.49736  -0.00172   0.00000   0.00000   0.00000   1.49736
    X7       -2.79383   0.00171   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99115  -0.00174   0.00000   0.00000   0.00000   8.99115
    Z7        3.25687  -0.00209   0.00000   0.00000   0.00001   3.25688
   X14       10.67112   0.00078   0.00000   0.00000   0.00000  10.67112
   Y14        1.10934  -0.00164   0.00000   0.00000   0.00000   1.10935
   Z14        4.16563   0.00053   0.00000   0.00000  -0.00001   4.16563
   X47       -5.76898  -0.00340   0.00000   0.00000  -0.00001  -5.76899
   Y47       -3.52325  -0.00324   0.00000   0.00000   0.00001  -3.52324
   Z47        6.28749   0.00022   0.00000   0.00000   0.00000   6.28749
    R1        2.90630   0.00464   0.00000  -0.00678   0.00000   2.90630
    R2        2.07253   0.00114   0.00000  -0.00856   0.00000   2.07253
    R3        2.06973   0.00168   0.00000  -0.00241   0.00000   2.06973
    R4        2.07306   0.00097   0.00000   0.01343   0.00000   2.07306
    R5        2.91408   0.00464   0.00000   0.00799   0.00000   2.91408
    R6        2.07483   0.00046   0.00000  -0.00798   0.00000   2.07483
    R7        2.07663  -0.00112   0.00000  -0.01522   0.00000   2.07663
    R8        2.86586   0.00304   0.00000  -0.00750   0.00000   2.86586
    R9        2.06830   0.00069   0.00000   0.00157   0.00000   2.06830
   R10        2.08019  -0.00105   0.00000  -0.00927   0.00000   2.08019
   R11        2.53668   0.00005   0.00000  -0.09289   0.00000   2.53668
   R12        2.39680   0.00757   0.00000   0.04573   0.00000   2.39680
   R13        2.18160   0.01077   0.00000   0.02122   0.00000   2.18160
   R14        3.94167   0.00381   0.00000  -0.00196   0.00000   3.94166
   R15        2.91875   0.00312   0.00000  -0.08029   0.00000   2.91875
   R16        2.07017   0.00047   0.00000   0.01582   0.00000   2.07017
   R17        2.07298  -0.00061   0.00000  -0.00531   0.00000   2.07298
   R18        2.08048  -0.00154   0.00000  -0.01009   0.00000   2.08048
   R19        2.83204   0.00135   0.00000  -0.01529   0.00000   2.83204
   R20        2.07143  -0.00107   0.00000   0.00335   0.00000   2.07143
   R21        2.08015  -0.00066   0.00000   0.00831   0.00000   2.08015
   R22        2.61714  -0.00117   0.00000  -0.00894   0.00000   2.61714
   R23        2.65395  -0.00023   0.00000   0.01339   0.00000   2.65395
   R24        2.66269  -0.00141   0.00000  -0.02187   0.00000   2.66269
   R25        2.04061   0.00073   0.00000   0.00520   0.00000   2.04061
   R26        2.58336  -0.00089   0.00000  -0.00672   0.00000   2.58336
   R27        1.91257   0.00013   0.00000  -0.00105   0.00000   1.91257
   R28        2.54247  -0.00093   0.00000   0.01824   0.00000   2.54247
   R29        2.03456   0.00008   0.00000   0.00020   0.00000   2.03456
   R30        3.91492  -0.00084   0.00000  -0.01056   0.00000   3.91492
   R31        2.93053   0.00149   0.00000  -0.00086   0.00000   2.93053
   R32        2.07480  -0.00068   0.00000  -0.00443   0.00000   2.07480
   R33        2.07182  -0.00022   0.00000  -0.00554   0.00000   2.07182
   R34        2.06822   0.00045   0.00000   0.00173   0.00000   2.06822
   R35        2.83866   0.00260   0.00000   0.01331   0.00000   2.83866
   R36        2.07985  -0.00081   0.00000  -0.00496   0.00000   2.07985
   R37        2.07745  -0.00074   0.00000  -0.00288   0.00000   2.07745
   R38        2.62250  -0.00291   0.00000  -0.04173   0.00000   2.62250
   R39        2.65127   0.00027   0.00000   0.01015   0.00000   2.65127
   R40        2.66211  -0.00209   0.00000  -0.02528   0.00000   2.66211
   R41        2.03752  -0.00028   0.00000  -0.00189   0.00000   2.03752
   R42        2.58831   0.00036   0.00000   0.01918   0.00000   2.58831
   R43        1.91551  -0.00042   0.00000  -0.00263   0.00000   1.91551
   R44        2.53832  -0.00151   0.00000  -0.00940   0.00000   2.53832
   R45        2.03811   0.00017   0.00000   0.00107   0.00000   2.03811
   R46        3.91603  -0.00152   0.00000  -0.01675   0.00000   3.91603
   R47        1.86181   0.00170   0.00000   0.01889   0.00000   1.86181
   R48        2.37394   0.00479   0.00000  -0.04577   0.00000   2.37394
   R49        3.69357  -0.00518   0.00000   0.00856   0.00000   3.69357
   R50        2.06796   0.00031   0.00000  -0.00073   0.00000   2.06796
   R51        2.07097   0.00189   0.00000  -0.00659   0.00000   2.07097
   R52        2.07074   0.00016   0.00000  -0.01901   0.00000   2.07074
   R53        2.92660  -0.00255   0.00000  -0.06873   0.00000   2.92660
   R54        2.08334  -0.00335   0.00000  -0.01139   0.00000   2.08334
   R55        2.07024   0.00256   0.00000  -0.01192   0.00000   2.07024
   R56        2.95481   0.00073   0.00000   0.00340   0.00000   2.95481
   R57        2.06724   0.00201   0.00000   0.00353   0.00000   2.06724
   R58        2.06657   0.00132   0.00000  -0.01008   0.00000   2.06657
   R59        2.86623   0.00154   0.00000  -0.02145   0.00000   2.86623
   R60        2.41002   0.00275   0.00000   0.08578   0.00000   2.41002
   R61        2.54113   0.00717   0.00000  -0.01213   0.00000   2.54113
   R62        3.78117  -0.00119   0.00000  -0.06473   0.00000   3.78117
   R63        1.92368   0.00891   0.00000   0.08453   0.00000   1.92368
   R64        1.91254   0.00017   0.00000   0.01129   0.00000   1.91254
    A1        1.93210   0.00037   0.00000  -0.00377   0.00000   1.93210
    A2        1.92769   0.00122   0.00000   0.00729   0.00000   1.92769
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   D121      -2.60431  -0.00300   0.00000  -0.00596   0.00000  -2.60431
   D122       1.57645  -0.00591   0.00000  -0.05581   0.00000   1.57645
   D123       3.05044   0.00012   0.00000  -0.00400   0.00000   3.05044
   D124       1.01094   0.00075   0.00000   0.00082   0.00000   1.01094
   D125      -1.09547  -0.00176   0.00000  -0.00438   0.00000  -1.09547
   D126      -1.12540   0.00083   0.00000  -0.00145   0.00000  -1.12540
   D127       3.11829   0.00146   0.00000   0.00337   0.00000   3.11829
   D128       1.01189  -0.00105   0.00000  -0.00183   0.00000   1.01189
   D129       0.96179   0.00022   0.00000   0.00004   0.00000   0.96179
   D130      -1.07771   0.00085   0.00000   0.00485   0.00000  -1.07771
   D131       3.09907  -0.00167   0.00000  -0.00034   0.00000   3.09907
   D132      -0.94381  -0.00056   0.00000  -0.02221   0.00000  -0.94381
   D133      -3.01806   0.00025   0.00000  -0.02913   0.00000  -3.01806
   D134       1.16803   0.00044   0.00000  -0.03406   0.00000   1.16803
   D135       1.20325  -0.00090   0.00000  -0.00435   0.00000   1.20325
   D136      -0.87100  -0.00008   0.00000  -0.01127   0.00000  -0.87100
   D137      -2.96809   0.00010   0.00000  -0.01619   0.00000  -2.96809
   D138      -3.07701  -0.00083   0.00000   0.00257   0.00000  -3.07701
   D139       1.13193  -0.00001   0.00000  -0.00435   0.00000   1.13193
   D140      -0.96516   0.00017   0.00000  -0.00927   0.00000  -0.96516
   D141       1.31341  -0.00031   0.00000  -0.04443   0.00000   1.31341
   D142      -1.61157  -0.00487   0.00000  -0.07901   0.00000  -1.61157
   D143      -2.87353   0.00270   0.00000  -0.01416   0.00000  -2.87353
   D144       0.48467  -0.00186   0.00000  -0.04875   0.00000   0.48467
   D145      -0.80386   0.00189   0.00000  -0.00347   0.00000  -0.80386
   D146       2.55434  -0.00267   0.00000  -0.03806   0.00000   2.55434
   D147      -0.54300  -0.00691   0.00000   0.01732   0.00000  -0.54300
   D148       2.37998  -0.00117   0.00000   0.04311   0.00000   2.37998
   D149       2.78832   0.00278   0.00000   0.03780   0.00000   2.78832
   D150      -0.02973  -0.00086   0.00000  -0.03015   0.00000  -0.02973
   D151      -0.14499  -0.00148   0.00000   0.02936   0.00000  -0.14499
   D152      -2.96303  -0.00512   0.00000  -0.03860   0.00000  -2.96303
   D153      -0.35657  -0.00288   0.00000   0.01024   0.00000  -0.35656
   D154       1.61013  -0.00200   0.00000   0.01210   0.00000   1.61013
   D155      -2.37616  -0.00320   0.00000   0.01369   0.00000  -2.37616
         Item               Value     Threshold  Converged?
 Maximum Force            0.010867     0.000450     NO 
 RMS     Force            0.001995     0.000300     NO 
 Maximum Displacement     0.000017     0.001800     YES
 RMS     Displacement     0.000004     0.001200     YES
 Predicted change in Energy=-1.168442D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.344328    0.845704    0.810827
      2          6           0       -4.839736    0.921087   -0.643191
      3          6           0       -4.749174   -0.416507   -1.405169
      4          6           0       -3.322894   -0.861865   -1.664578
      5          8           0       -2.524759    0.092573   -2.168502
      6          8           0       -2.921576   -2.051501   -1.484651
      7          6           0       -1.391039    5.062582    1.493258
      8          6           0       -1.334138    4.572409    0.029672
      9          6           0       -0.433139    3.383980   -0.117949
     10          6           0       -0.661508    2.098551   -0.580073
     11          7           0        0.903874    3.385237    0.311887
     12          6           0        1.432449    2.138435    0.124992
     13          7           0        0.499057    1.321119   -0.395508
     14          6           0        5.814246    1.007599    1.690571
     15          6           0        6.086295   -0.094838    0.634396
     16          6           0        4.849059   -0.495355   -0.117468
     17          6           0        3.516691   -0.558734    0.265518
     18          7           0        4.853325   -0.872159   -1.468909
     19          6           0        3.566205   -1.115283   -1.869185
     20          7           0        2.724524   -0.928270   -0.839214
     21          1           0       -4.822004    0.012543    1.340448
     22          1           0       -4.599245    1.764317    1.350043
     23          1           0       -3.257917    0.701746    0.860152
     24          1           0       -5.886439    1.252534   -0.650366
     25          1           0       -4.263749    1.673508   -1.199687
     26          1           0       -5.273853   -1.212407   -0.867415
     27          1           0       -5.227720   -0.286364   -2.387918
     28          1           0       -1.732044    4.258677    2.154732
     29          1           0       -2.089331    5.904089    1.580467
     30          1           0       -0.416408    5.423555    1.856400
     31          1           0       -2.335936    4.293274   -0.316791
     32          1           0       -0.995381    5.395076   -0.618524
     33          1           0       -1.547093    1.697036   -1.049744
     34          1           0        1.388495    4.179967    0.709219
     35          1           0        2.448032    1.868215    0.358933
     36          1           0        5.068024    1.724986    1.324551
     37          1           0        5.456062    0.582577    2.635591
     38          1           0        6.732506    1.563541    1.904023
     39          1           0        6.508036   -0.979681    1.134924
     40          1           0        6.851594    0.246464   -0.077205
     41          1           0        3.093605   -0.364350    1.238017
     42          1           0        5.676154   -0.941108   -2.056850
     43          1           0        3.281971   -1.408273   -2.867471
     44          8           0       -0.494581   -1.118801   -2.396670
     45          1           0       -0.994714   -1.959316   -2.278017
     46          1           0       -1.486179   -0.347725   -2.413949
     47          6           0       -2.775528   -1.543810    3.322102
     48          1           0       -3.147744   -1.599658    2.294547
     49          1           0       -3.102719   -2.444027    3.854623
     50          1           0       -3.250683   -0.679877    3.800225
     51          6           0       -1.233416   -1.406657    3.361092
     52          1           0       -0.891029   -1.258632    4.398528
     53          1           0       -0.915160   -0.517214    2.806312
     54          6           0       -0.492702   -2.639219    2.747062
     55          1           0       -0.844848   -3.549006    3.242009
     56          1           0        0.586559   -2.561699    2.905519
     57          6           0       -0.766105   -2.706625    1.256684
     58          8           0       -0.208185   -1.919533    0.422612
     59          7           0       -1.807232   -3.451300    0.844671
     60          1           0       -2.203981   -3.277720   -0.076588
     61          1           0       -2.370964   -3.968967    1.506877
     62         30           0        0.667155   -0.684637   -0.885992
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1747260      0.1052277      0.0892344
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2949.7688811367 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73595.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.65D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000001    0.000000    0.000001 Ang=   0.00 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.46585084     A.U. after    2 cycles
            NFock=  2  Conv=0.54D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73595.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001067651    0.004331097   -0.001811944
      3        6          -0.000612247    0.000296895    0.000632756
      4        6          -0.001241114    0.006935188   -0.007577195
      5        8          -0.008503781    0.002996677    0.002395760
      6        8          -0.000926850   -0.006954127    0.005544704
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.002775664    0.002291411   -0.003046792
      9        6           0.001067584   -0.003190565   -0.001939553
     10        6          -0.000483856    0.000123406    0.002234004
     11        7          -0.000676555   -0.000404110    0.000064138
     12        6          -0.001073380   -0.001053755    0.001397497
     13        7           0.001246307    0.003165178   -0.003480136
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.001989989   -0.002680585    0.001645227
     16        6          -0.002572076   -0.002060803    0.000129792
     17        6           0.002194200    0.001309058   -0.003239127
     18        7          -0.001607467    0.001135097    0.001038798
     19        6          -0.001984352   -0.001614477   -0.001318014
     20        7           0.001620746    0.000770576    0.001736871
     21        1          -0.000567386   -0.000639263    0.000859310
     22        1           0.001283477    0.001604120    0.001319272
     23        1           0.000919025   -0.000134684    0.000517716
     24        1          -0.000620233   -0.000409328   -0.000011152
     25        1          -0.001312456   -0.000256048    0.000450305
     26        1          -0.000715584   -0.000917074   -0.000781433
     27        1           0.000364166   -0.002150563    0.000659729
     28        1          -0.000165351    0.000525244    0.001404996
     29        1          -0.000171665   -0.000969286    0.000594985
     30        1          -0.000841877   -0.001341657   -0.001043391
     31        1           0.000846907    0.000165683    0.000732619
     32        1          -0.000594195   -0.000680045   -0.000115821
     33        1          -0.000814634   -0.001598370    0.000998720
     34        1           0.000391853   -0.000052671   -0.000038723
     35        1           0.000116062    0.000363784    0.000287294
     36        1           0.001242495    0.000423082    0.000430813
     37        1          -0.001108461    0.000150061   -0.000697758
     38        1           0.000510664   -0.000595408    0.001270323
     39        1           0.001181481    0.001344985   -0.000257344
     40        1          -0.001325355    0.000657037   -0.000045566
     41        1          -0.000279074   -0.000529158   -0.000353140
     42        1          -0.000485970    0.000082371    0.000018160
     43        1          -0.000081190    0.000157757   -0.000206758
     44        8           0.010141062    0.003064543    0.002677413
     45        1           0.003887085   -0.002206561   -0.002218294
     46        1           0.003290618   -0.004369241   -0.000846899
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000497617    0.000670903   -0.000191906
     49        1          -0.000596147   -0.001168216    0.001601606
     50        1          -0.000059028   -0.000001352    0.000306790
     51        6           0.000296620    0.000034814    0.000140390
     52        1          -0.000939328   -0.003637632   -0.002819856
     53        1          -0.000988750    0.003103127   -0.000738037
     54        6           0.003522552   -0.002011979    0.001343887
     55        1           0.000549717   -0.002412900    0.000447128
     56        1           0.001094087    0.001208979    0.000951130
     57        6          -0.018355078    0.010081961    0.000548769
     58        8           0.016154573    0.000755803    0.006958589
     59        7          -0.003841110   -0.005287583    0.002999454
     60        1          -0.001190397    0.002247769   -0.008766350
     61        1           0.002537833   -0.003058059    0.000178202
     62       30          -0.003658372   -0.003213176   -0.006030654
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.018355078 RMS     0.003001777

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011215557 RMS     0.001989083
 Search for a local minimum.
 Step number  22 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   18   19
 ITU=  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -6.28698   0.00000   0.00128   0.00236   0.00255
     Eigenvalues ---    0.00320   0.00348   0.00360   0.00407   0.00470
     Eigenvalues ---    0.00772   0.00819   0.00878   0.00897   0.01140
     Eigenvalues ---    0.01163   0.01421   0.01643   0.01677   0.01749
     Eigenvalues ---    0.01918   0.02117   0.02272   0.02323   0.02353
     Eigenvalues ---    0.02396   0.02429   0.02511   0.02561   0.02576
     Eigenvalues ---    0.02718   0.02726   0.03030   0.03194   0.03494
     Eigenvalues ---    0.03706   0.03858   0.03900   0.04027   0.04385
     Eigenvalues ---    0.04600   0.04695   0.04811   0.05038   0.05157
     Eigenvalues ---    0.05299   0.05355   0.05379   0.05404   0.05428
     Eigenvalues ---    0.05454   0.05511   0.05587   0.05599   0.05614
     Eigenvalues ---    0.05685   0.05822   0.06927   0.07327   0.07917
     Eigenvalues ---    0.08341   0.08433   0.08766   0.08869   0.09177
     Eigenvalues ---    0.09428   0.09518   0.10638   0.11486   0.12104
     Eigenvalues ---    0.12401   0.12639   0.12742   0.12852   0.12988
     Eigenvalues ---    0.13842   0.14714   0.15410   0.15650   0.15884
     Eigenvalues ---    0.15940   0.15982   0.15991   0.15995   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16004   0.16022   0.16024   0.16081
     Eigenvalues ---    0.16194   0.16380   0.16517   0.17047   0.18921
     Eigenvalues ---    0.20393   0.20604   0.21017   0.21631   0.22256
     Eigenvalues ---    0.22457   0.22807   0.22916   0.23136   0.23354
     Eigenvalues ---    0.23602   0.23980   0.24508   0.24782   0.25256
     Eigenvalues ---    0.25907   0.27799   0.28295   0.28441   0.28701
     Eigenvalues ---    0.28835   0.29510   0.29563   0.30782   0.32375
     Eigenvalues ---    0.32624   0.34299   0.35918   0.36844   0.37052
     Eigenvalues ---    0.37130   0.37171   0.37218   0.37225   0.37227
     Eigenvalues ---    0.37227   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37231   0.37232   0.37235
     Eigenvalues ---    0.37241   0.37250   0.37306   0.38192   0.40421
     Eigenvalues ---    0.43240   0.43668   0.46098   0.46873   0.47504
     Eigenvalues ---    0.47667   0.47686   0.47972   0.50468   0.50743
     Eigenvalues ---    0.51087   0.55215   0.58397   0.59686   0.60300
     Eigenvalues ---    0.61702   0.72325   0.78751   0.819601000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.28700446D+00 EMin=-6.28698257D+00
 I=     1 Eig=   -6.29D+00 Dot1=  7.04D-03
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  7.04D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  1.17D-03.
 Skip linear search -- no minimum in search direction.
 SLEqS3 Cycle:   180 Max:0.114056     RMS: 4949.28     Conv:0.479536E-01
 New curvilinear step failed, DQL= 6.98D+00 SP=-9.28D-02.
 ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   180 Max:0.666339E-01 RMS: 2474.64     Conv:0.239768E-01
 New curvilinear step failed, DQL= 7.00D+00 SP=-1.08D-01.
 ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   180 Max:0.333951E-01 RMS: 1237.32     Conv:0.119884E-01
 New curvilinear step failed, DQL= 7.01D+00 SP=-1.19D-01.
 ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   207 Max:0.814515E-02 RMS: 618.660     Conv:0.599420E-02
 New curvilinear step failed, DQL= 7.02D+00 SP=-9.95D-02.
 ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   180 Max:0.834229E-02 RMS: 309.330     Conv:0.299710E-02
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.27D-01.
 ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   205 Max:0.203827E-02 RMS: 154.665     Conv:0.149855E-02
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.03D-01.
 ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   105 Max:0.590972E-02 RMS: 77.3325     Conv:0.749275E-03
 Iteration  1 RMS(Cart)=  0.00125169 RMS(Int)=  0.00043484
 SLEqS3 Cycle:    45 Max:0.605097E-02 RMS: 10.8940     Conv:0.105551E-03
 Iteration  2 RMS(Cart)=  0.00045321 RMS(Int)=  0.00043189
 SLEqS3 Cycle:  1861 Max:0.208502E-02 RMS:0.186796E-03 Conv:0.226023E-04
 SLEqS3 Cycle:  1861 Max:0.117361E-02 RMS:0.130860E-03 Conv:0.226023E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-7.04D-02.
 ITry= 7 IFail=1 DXMaxC= 1.10D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   105 Max:0.295486E-02 RMS: 38.6663     Conv:0.374638E-03
 Iteration  1 RMS(Cart)=  0.00062585 RMS(Int)=  0.00021742
 SLEqS3 Cycle:  1431 Max:0.100399E-02 RMS:0.934368E-04 Conv:0.528522E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-9.85D-02.
 ITry= 8 IFail=1 DXMaxC= 3.80D-03 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   105 Max:0.147743E-02 RMS: 19.3331     Conv:0.187319E-03
 Iteration  1 RMS(Cart)=  0.00031293 RMS(Int)=  0.00010871
 SLEqS3 Cycle:  1861 Max:0.293255E-03 RMS:0.326915E-04 Conv:0.265388E-04
 SLEqS3 Cycle:  1861 Max:0.303398E-03 RMS:0.293550E-04 Conv:0.265388E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-3.94D-02.
 ITry= 9 IFail=1 DXMaxC= 1.90D-03 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   105 Max:0.738715E-03 RMS: 9.66657     Conv:0.936594E-04
 Iteration  1 RMS(Cart)=  0.00015646 RMS(Int)=  0.00005435
 SLEqS3 Cycle:  1861 Max:0.165794E-03 RMS:0.212141E-04 Conv:0.132839E-04
 SLEqS3 Cycle:  1861 Max:0.146789E-03 RMS:0.163525E-04 Conv:0.132839E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-6.40D-02.
 ITry=10 IFail=1 DXMaxC= 9.50D-04 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03259275 RMS(Int)=  0.38187082 XScale=  0.08549892
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00651855 RMS(Int)=  0.38232138 XScale=  0.08543092
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00130371 RMS(Int)=  0.38241976 XScale=  0.08541547
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00026074 RMS(Int)=  0.38243977 XScale=  0.08541230
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00005215 RMS(Int)=  0.38244379 XScale=  0.08541166
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00001043 RMS(Int)=  0.38244459 XScale=  0.08541154
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00000209 RMS(Int)=  0.38244475 XScale=  0.08541151
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00000042 RMS(Int)=  0.38071710 XScale=  0.08541151
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000008 RMS(Int)=  0.03234982 XScale=************
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000348 RMS(Int)=  0.00000439 XScale=  5.08812906
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41444   0.00019   0.00000   0.00000   0.00001  -8.41443
    Y1        1.14109   0.00102   0.00000   0.00000  -0.00001   1.14108
    Z1        1.49736  -0.00172   0.00000   0.00000   0.00000   1.49736
    X7       -2.79383   0.00171   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99115  -0.00174   0.00000   0.00000   0.00000   8.99114
    Z7        3.25688  -0.00209   0.00000   0.00000   0.00001   3.25689
   X14       10.67112   0.00077   0.00000   0.00000   0.00000  10.67112
   Y14        1.10935  -0.00165   0.00000   0.00000   0.00000   1.10935
   Z14        4.16563   0.00053   0.00000   0.00000   0.00000   4.16562
   X47       -5.76899  -0.00340   0.00000   0.00000  -0.00001  -5.76900
   Y47       -3.52324  -0.00324   0.00000   0.00000   0.00001  -3.52323
   Z47        6.28749   0.00022   0.00000   0.00000   0.00000   6.28750
    R1        2.90630   0.00464   0.00000  -0.00678   0.00000   2.90630
    R2        2.07253   0.00114   0.00000  -0.00856   0.00000   2.07253
    R3        2.06973   0.00168   0.00000  -0.00241   0.00000   2.06973
    R4        2.07306   0.00097   0.00000   0.01343   0.00000   2.07306
    R5        2.91408   0.00464   0.00000   0.00800   0.00000   2.91408
    R6        2.07483   0.00046   0.00000  -0.00798   0.00000   2.07483
    R7        2.07663  -0.00112   0.00000  -0.01522   0.00000   2.07663
    R8        2.86586   0.00304   0.00000  -0.00750   0.00000   2.86586
    R9        2.06830   0.00069   0.00000   0.00157   0.00000   2.06830
   R10        2.08019  -0.00105   0.00000  -0.00927   0.00000   2.08019
   R11        2.53668   0.00005   0.00000  -0.09290   0.00000   2.53668
   R12        2.39680   0.00757   0.00000   0.04573   0.00000   2.39680
   R13        2.18160   0.01077   0.00000   0.02120   0.00000   2.18160
   R14        3.94166   0.00381   0.00000  -0.00194   0.00000   3.94166
   R15        2.91875   0.00312   0.00000  -0.08029   0.00000   2.91875
   R16        2.07017   0.00047   0.00000   0.01582   0.00000   2.07017
   R17        2.07298  -0.00061   0.00000  -0.00531   0.00000   2.07298
   R18        2.08048  -0.00154   0.00000  -0.01009   0.00000   2.08048
   R19        2.83204   0.00135   0.00000  -0.01529   0.00000   2.83204
   R20        2.07143  -0.00107   0.00000   0.00335   0.00000   2.07143
   R21        2.08015  -0.00066   0.00000   0.00831   0.00000   2.08015
   R22        2.61714  -0.00117   0.00000  -0.00893   0.00000   2.61714
   R23        2.65395  -0.00023   0.00000   0.01339   0.00000   2.65395
   R24        2.66269  -0.00141   0.00000  -0.02186   0.00000   2.66269
   R25        2.04061   0.00073   0.00000   0.00520   0.00000   2.04061
   R26        2.58336  -0.00089   0.00000  -0.00672   0.00000   2.58336
   R27        1.91257   0.00013   0.00000  -0.00105   0.00000   1.91257
   R28        2.54247  -0.00093   0.00000   0.01824   0.00000   2.54247
   R29        2.03456   0.00008   0.00000   0.00020   0.00000   2.03456
   R30        3.91492  -0.00084   0.00000  -0.01055   0.00000   3.91492
   R31        2.93053   0.00149   0.00000  -0.00086   0.00000   2.93053
   R32        2.07480  -0.00068   0.00000  -0.00443   0.00000   2.07480
   R33        2.07182  -0.00022   0.00000  -0.00554   0.00000   2.07182
   R34        2.06822   0.00045   0.00000   0.00173   0.00000   2.06822
   R35        2.83866   0.00260   0.00000   0.01332   0.00000   2.83866
   R36        2.07985  -0.00081   0.00000  -0.00496   0.00000   2.07985
   R37        2.07745  -0.00074   0.00000  -0.00288   0.00000   2.07745
   R38        2.62250  -0.00291   0.00000  -0.04172   0.00000   2.62250
   R39        2.65127   0.00027   0.00000   0.01015   0.00000   2.65127
   R40        2.66211  -0.00209   0.00000  -0.02527   0.00000   2.66211
   R41        2.03752  -0.00028   0.00000  -0.00189   0.00000   2.03752
   R42        2.58831   0.00036   0.00000   0.01918   0.00000   2.58831
   R43        1.91551  -0.00042   0.00000  -0.00263   0.00000   1.91551
   R44        2.53832  -0.00151   0.00000  -0.00940   0.00000   2.53832
   R45        2.03811   0.00017   0.00000   0.00107   0.00000   2.03811
   R46        3.91603  -0.00151   0.00000  -0.01674   0.00000   3.91603
   R47        1.86181   0.00170   0.00000   0.01889   0.00000   1.86181
   R48        2.37394   0.00479   0.00000  -0.04578   0.00000   2.37394
   R49        3.69357  -0.00518   0.00000   0.00855   0.00000   3.69357
   R50        2.06796   0.00031   0.00000  -0.00073   0.00000   2.06796
   R51        2.07097   0.00189   0.00000  -0.00659   0.00000   2.07097
   R52        2.07074   0.00016   0.00000  -0.01901   0.00000   2.07074
   R53        2.92660  -0.00255   0.00000  -0.06870   0.00000   2.92660
   R54        2.08334  -0.00335   0.00000  -0.01139   0.00000   2.08334
   R55        2.07024   0.00256   0.00000  -0.01192   0.00000   2.07024
   R56        2.95481   0.00073   0.00000   0.00339   0.00000   2.95481
   R57        2.06724   0.00201   0.00000   0.00353   0.00000   2.06724
   R58        2.06657   0.00132   0.00000  -0.01008   0.00000   2.06657
   R59        2.86623   0.00154   0.00000  -0.02144   0.00000   2.86624
   R60        2.41002   0.00275   0.00000   0.08581   0.00000   2.41002
   R61        2.54113   0.00717   0.00000  -0.01213   0.00000   2.54113
   R62        3.78117  -0.00119   0.00000  -0.06469   0.00000   3.78117
   R63        1.92368   0.00891   0.00000   0.08452   0.00000   1.92368
   R64        1.91254   0.00017   0.00000   0.01129   0.00000   1.91254
    A1        1.93210   0.00037   0.00000  -0.00377   0.00000   1.93210
    A2        1.92769   0.00122   0.00000   0.00729   0.00000   1.92769
    A3        1.94760   0.00012   0.00000  -0.00410   0.00000   1.94760
    A4        1.87343  -0.00033   0.00000  -0.00189   0.00000   1.87343
    A5        1.88592  -0.00030   0.00000   0.00596   0.00000   1.88592
    A6        1.89486  -0.00115   0.00000  -0.00346   0.00000   1.89486
    A7        1.98857  -0.00036   0.00000  -0.05830   0.00000   1.98857
    A8        1.90505   0.00033   0.00000   0.00914   0.00000   1.90505
    A9        1.92143   0.00003   0.00000   0.01339   0.00000   1.92143
   A10        1.89084   0.00006   0.00000   0.02792   0.00000   1.89084
   A11        1.88904   0.00010   0.00000   0.01807   0.00000   1.88904
   A12        1.86469  -0.00015   0.00000  -0.00718   0.00000   1.86469
   A13        1.97630   0.00183   0.00000  -0.00652   0.00000   1.97630
   A14        1.93888  -0.00017   0.00000  -0.01705   0.00000   1.93888
   A15        1.88921   0.00102   0.00000   0.03515   0.00000   1.88921
   A16        1.89794  -0.00103   0.00000   0.00541   0.00000   1.89794
   A17        1.86593  -0.00108   0.00000  -0.01055   0.00000   1.86593
   A18        1.89253  -0.00068   0.00000  -0.00616   0.00000   1.89253
   A19        1.99830   0.00377   0.00000   0.07803   0.00000   1.99830
   A20        2.15168  -0.00306   0.00000  -0.04268   0.00000   2.15168
   A21        2.13179  -0.00062   0.00000  -0.03427   0.00000   2.13179
   A22        1.92148  -0.00007   0.00000   0.04907   0.00000   1.92148
   A23        1.76898   0.00140   0.00000   0.00320   0.00000   1.76898
   A24        1.92917   0.00201   0.00000   0.01177   0.00000   1.92917
   A25        1.92009   0.00075   0.00000  -0.02045   0.00000   1.92009
   A26        1.96492  -0.00162   0.00000  -0.02087   0.00000   1.96492
   A27        1.89313  -0.00130   0.00000   0.00617   0.00000   1.89313
   A28        1.89337  -0.00053   0.00000   0.00176   0.00000   1.89337
   A29        1.86062   0.00060   0.00000   0.02299   0.00000   1.86062
   A30        1.94674   0.00120   0.00000  -0.04919   0.00000   1.94674
   A31        1.92480  -0.00118   0.00000  -0.00969   0.00000   1.92480
   A32        1.90938   0.00060   0.00000   0.01633   0.00000   1.90938
   A33        1.89271  -0.00035   0.00000   0.02175   0.00000   1.89271
   A34        1.92797  -0.00041   0.00000   0.02262   0.00000   1.92797
   A35        1.86027   0.00007   0.00000   0.00048   0.00000   1.86027
   A36        2.30468   0.00021   0.00000  -0.02683   0.00000   2.30468
   A37        2.14301  -0.00059   0.00000   0.00792   0.00000   2.14301
   A38        1.83376   0.00037   0.00000   0.01835   0.00000   1.83376
   A39        1.90984  -0.00069   0.00000  -0.01708   0.00000   1.90984
   A40        2.24654   0.00134   0.00000   0.01716   0.00000   2.24654
   A41        2.12622  -0.00064   0.00000   0.00051   0.00000   2.12622
   A42        1.90227  -0.00007   0.00000  -0.01033   0.00000   1.90227
   A43        2.18549   0.00036   0.00000   0.00738   0.00000   2.18549
   A44        2.19530  -0.00029   0.00000   0.00277   0.00000   2.19530
   A45        1.91632  -0.00071   0.00000  -0.01206   0.00000   1.91632
   A46        2.16993  -0.00011   0.00000   0.00253   0.00000   2.16993
   A47        2.19692   0.00082   0.00000   0.00956   0.00000   2.19692
   A48        1.86180   0.00115   0.00000   0.02124   0.00000   1.86180
   A49        2.17731  -0.00207   0.00000  -0.02519   0.00000   2.17731
   A50        2.24394   0.00093   0.00000   0.00437   0.00000   2.24394
   A51        1.93551   0.00093   0.00000   0.00430   0.00000   1.93551
   A52        1.94849  -0.00039   0.00000  -0.00343   0.00000   1.94849
   A53        1.92490   0.00022   0.00000   0.00208   0.00000   1.92490
   A54        1.89506  -0.00036   0.00000  -0.00173   0.00000   1.89506
   A55        1.87901  -0.00034   0.00000  -0.00164   0.00000   1.87901
   A56        1.87855  -0.00008   0.00000   0.00031   0.00000   1.87855
   A57        1.96703  -0.00007   0.00000  -0.01949   0.00000   1.96703
   A58        1.90606  -0.00008   0.00000  -0.00448   0.00000   1.90606
   A59        1.92013  -0.00046   0.00000   0.00705   0.00000   1.92013
   A60        1.90591   0.00037   0.00000   0.01052   0.00000   1.90591
   A61        1.90939   0.00022   0.00000   0.00810   0.00000   1.90939
   A62        1.85169   0.00003   0.00000  -0.00054   0.00000   1.85169
   A63        2.29803  -0.00091   0.00000  -0.03633   0.00000   2.29803
   A64        2.15464   0.00218   0.00000   0.04868   0.00000   2.15464
   A65        1.83018  -0.00127   0.00000  -0.01242   0.00000   1.83018
   A66        1.91287   0.00126   0.00000   0.01894   0.00000   1.91287
   A67        2.23625  -0.00013   0.00000  -0.00996   0.00000   2.23625
   A68        2.13407  -0.00112   0.00000  -0.00894   0.00000   2.13407
   A69        1.90320   0.00091   0.00000   0.00808   0.00000   1.90320
   A70        2.18885  -0.00024   0.00000  -0.00381   0.00000   2.18885
   A71        2.19105  -0.00067   0.00000  -0.00414   0.00000   2.19105
   A72        1.91776  -0.00182   0.00000  -0.02719   0.00000   1.91776
   A73        2.17290   0.00094   0.00000   0.01615   0.00000   2.17290
   A74        2.19251   0.00088   0.00000   0.01104   0.00000   2.19251
   A75        1.86031   0.00095   0.00000   0.01315   0.00000   1.86031
   A76        2.14736   0.00001   0.00000  -0.03307   0.00000   2.14736
   A77        2.24103  -0.00094   0.00000   0.02056   0.00000   2.24103
   A78        1.69573  -0.00020   0.00000  -0.02207   0.00000   1.69573
   A79        1.98029  -0.00440   0.00000   0.10678   0.00000   1.98029
   A80        1.92139   0.00104   0.00000  -0.02024   0.00000   1.92139
   A81        2.15610   0.00066   0.00000   0.00533   0.00000   2.15610
   A82        2.79723  -0.00154   0.00000   0.00043   0.00000   2.79723
   A83        1.88894   0.00028   0.00000   0.02100   0.00000   1.88894
   A84        1.87806  -0.00031   0.00000  -0.00228   0.00000   1.87806
   A85        1.94642   0.00076   0.00000  -0.01950   0.00000   1.94642
   A86        1.88194  -0.00020   0.00000   0.00033   0.00000   1.88194
   A87        1.93671  -0.00023   0.00000  -0.01588   0.00000   1.93671
   A88        1.92940  -0.00032   0.00000   0.01741   0.00000   1.92940
   A89        1.92285  -0.00138   0.00000   0.02330   0.00000   1.92285
   A90        1.92668  -0.00332   0.00000  -0.02937   0.00000   1.92668
   A91        1.97361   0.00662   0.00000  -0.00755   0.00000   1.97361
   A92        1.85179   0.00179   0.00000  -0.00100   0.00000   1.85179
   A93        1.90525  -0.00427   0.00000  -0.00946   0.00000   1.90525
   A94        1.87917   0.00028   0.00000   0.02444   0.00000   1.87917
   A95        1.90225   0.00143   0.00000   0.05802   0.00000   1.90224
   A96        1.93343  -0.00348   0.00000  -0.03073   0.00000   1.93343
   A97        1.91295   0.00363   0.00000  -0.05288   0.00000   1.91295
   A98        1.88713   0.00031   0.00000  -0.00873   0.00000   1.88713
   A99        1.92794  -0.00173   0.00000  -0.01255   0.00000   1.92794
   A100       1.90014  -0.00027   0.00000   0.04710   0.00000   1.90014
   A101       2.13690  -0.00325   0.00000  -0.10522   0.00000   2.13690
   A102       2.05470   0.00690   0.00000   0.01757   0.00000   2.05470
   A103       2.07156  -0.00274   0.00000   0.09186   0.00000   2.07156
   A104       3.14159   0.01122   0.00000   0.34272   0.00000   3.14159
   A105       2.07672  -0.00152   0.00000   0.01759   0.00000   2.07672
   A106       2.11068   0.00067   0.00000   0.00000   0.00000   2.11068
   A107       2.05135   0.00179   0.00000   0.00155   0.00000   2.05135
   A108       1.76098  -0.00016   0.00000   0.06774   0.00000   1.76098
   A109       1.92818   0.00278   0.00000  -0.01656   0.00000   1.92818
   A110       1.99017  -0.00339   0.00000  -0.12500   0.00000   1.99017
   A111       2.19128  -0.00140   0.00000  -0.04623   0.00000   2.19128
   A112       1.92517   0.00483   0.00000  -0.01390   0.00000   1.92517
   A113       1.67938  -0.00315   0.00000   0.10501   0.00000   1.67938
    D1       -0.88995  -0.00022   0.00000  -0.00096   0.00000  -0.88995
    D2        1.22598  -0.00014   0.00000   0.00224   0.00000   1.22598
    D3       -3.01568  -0.00011   0.00000   0.00662   0.00000  -3.01568
    D4       -2.96247  -0.00081   0.00000  -0.00086   0.00000  -2.96247
    D5       -0.84653  -0.00074   0.00000   0.00234   0.00000  -0.84653
    D6        1.19499  -0.00070   0.00000   0.00672   0.00000   1.19499
    D7        1.21121  -0.00027   0.00000   0.00129   0.00000   1.21121
    D8       -2.95603  -0.00020   0.00000   0.00448   0.00000  -2.95603
    D9       -0.91451  -0.00016   0.00000   0.00887   0.00000  -0.91451
   D10       -1.18547   0.00056   0.00000   0.00511   0.00000  -1.18547
   D11        0.95620   0.00043   0.00000  -0.00550   0.00000   0.95620
   D12        3.03219   0.00012   0.00000  -0.00120   0.00000   3.03219
   D13        2.97390   0.00033   0.00000   0.01181   0.00000   2.97390
   D14       -1.16761   0.00020   0.00000   0.00120   0.00000  -1.16761
   D15        0.90837  -0.00010   0.00000   0.00551   0.00000   0.90837
   D16        0.95806   0.00042   0.00000  -0.00382   0.00000   0.95806
   D17        3.09973   0.00029   0.00000  -0.01443   0.00000   3.09973
   D18       -1.10747  -0.00001   0.00000  -0.01013   0.00000  -1.10747
   D19       -0.83720   0.00051   0.00000  -0.02272   0.00000  -0.83720
   D20        2.36063  -0.00133   0.00000  -0.04349   0.00000   2.36063
   D21       -3.00141   0.00022   0.00000  -0.00015   0.00000  -3.00141
   D22        0.19642  -0.00162   0.00000  -0.02092   0.00000   0.19642
   D23        1.24178   0.00213   0.00000   0.00994   0.00000   1.24178
   D24       -1.84357   0.00029   0.00000  -0.01082   0.00000  -1.84357
   D25       -3.06362  -0.00177   0.00000  -0.01082   0.00000  -3.06362
   D26        0.02244  -0.00004   0.00000   0.00932   0.00000   0.02244
   D27        3.01289   0.00171   0.00000   0.03093   0.00000   3.01289
   D28       -0.06826  -0.00039   0.00000   0.00516   0.00000  -0.06826
   D29       -0.36967   0.00191   0.00000  -0.05211   0.00000  -0.36967
   D30        0.35800   0.00168   0.00000  -0.02434   0.00000   0.35800
   D31       -1.00892   0.00055   0.00000   0.01395   0.00000  -1.00892
   D32        1.09532   0.00010   0.00000   0.00228   0.00000   1.09532
   D33        3.13600  -0.00015   0.00000   0.00691   0.00000   3.13600
   D34       -3.09920   0.00041   0.00000   0.01191   0.00000  -3.09920
   D35       -0.99496  -0.00004   0.00000   0.00024   0.00000  -0.99496
   D36        1.04572  -0.00029   0.00000   0.00487   0.00000   1.04572
   D37        1.11153   0.00018   0.00000   0.01016   0.00000   1.11153
   D38       -3.06742  -0.00026   0.00000  -0.00150   0.00000  -3.06742
   D39       -1.02674  -0.00051   0.00000   0.00313   0.00000  -1.02674
   D40        2.11696  -0.00131   0.00000  -0.02300   0.00000   2.11696
   D41       -0.95129  -0.00098   0.00000  -0.01212   0.00000  -0.95129
   D42       -0.00597  -0.00036   0.00000   0.00577   0.00000  -0.00597
   D43       -3.07423  -0.00003   0.00000   0.01665   0.00000  -3.07423
   D44       -2.03865  -0.00001   0.00000  -0.02012   0.00000  -2.03865
   D45        1.17628   0.00032   0.00000  -0.00923   0.00000   1.17628
   D46       -3.04545  -0.00052   0.00000   0.01125   0.00000  -3.04545
   D47        0.13315  -0.00061   0.00000  -0.00683   0.00000   0.13315
   D48        0.03231  -0.00084   0.00000   0.00180   0.00000   0.03231
   D49       -3.07228  -0.00092   0.00000  -0.01629   0.00000  -3.07228
   D50        3.07077   0.00007   0.00000  -0.01650   0.00000   3.07077
   D51       -0.05493   0.00002   0.00000  -0.00474   0.00000  -0.05493
   D52       -0.01445   0.00032   0.00000  -0.00650   0.00000  -0.01445
   D53       -3.14015   0.00027   0.00000   0.00527   0.00000  -3.14015
   D54       -0.03870   0.00103   0.00000   0.00343   0.00000  -0.03870
   D55        3.11857  -0.00008   0.00000  -0.02356   0.00000   3.11857
   D56        3.06891   0.00116   0.00000   0.02049   0.00000   3.06891
   D57       -0.05701   0.00004   0.00000  -0.00650   0.00000  -0.05701
   D58       -0.00954   0.00033   0.00000   0.00908   0.00000  -0.00954
   D59        3.12611   0.00008   0.00000   0.01461   0.00000   3.12611
   D60        3.11605   0.00039   0.00000  -0.00272   0.00000   3.11605
   D61       -0.03148   0.00014   0.00000   0.00281   0.00000  -0.03148
   D62        0.02918  -0.00081   0.00000  -0.00728   0.00000   0.02918
   D63       -3.12889   0.00032   0.00000   0.02074   0.00000  -3.12889
   D64       -3.10636  -0.00056   0.00000  -0.01288   0.00000  -3.10636
   D65        0.01876   0.00058   0.00000   0.01514   0.00000   0.01876
   D66        2.87259  -0.00024   0.00000   0.03105   0.00000   2.87259
   D67        0.52088  -0.00016   0.00000   0.05070   0.00000   0.52088
   D68       -1.34742   0.00384   0.00000  -0.00139   0.00000  -1.34742
   D69       -0.24980  -0.00159   0.00000  -0.00207   0.00000  -0.24980
   D70       -2.60151  -0.00152   0.00000   0.01757   0.00000  -2.60151
   D71        1.81338   0.00249   0.00000  -0.03451   0.00000   1.81338
   D72       -0.64229  -0.00052   0.00000  -0.00046   0.00000  -0.64229
   D73       -2.76379  -0.00088   0.00000   0.00229   0.00000  -2.76379
   D74        1.49373  -0.00061   0.00000   0.00152   0.00000   1.49373
   D75        1.47345  -0.00061   0.00000  -0.00204   0.00000   1.47345
   D76       -0.64804  -0.00097   0.00000   0.00071   0.00000  -0.64804
   D77       -2.67372  -0.00070   0.00000  -0.00005   0.00000  -2.67372
   D78       -2.72213  -0.00082   0.00000  -0.00249   0.00000  -2.72213
   D79        1.43957  -0.00119   0.00000   0.00026   0.00000   1.43957
   D80       -0.58611  -0.00092   0.00000  -0.00051   0.00000  -0.58611
   D81       -0.56917  -0.00016   0.00000   0.00980   0.00000  -0.56917
   D82        2.54042  -0.00037   0.00000   0.00618   0.00000   2.54041
   D83        1.55241  -0.00005   0.00000  -0.00145   0.00000   1.55241
   D84       -1.62119  -0.00026   0.00000  -0.00507   0.00000  -1.62119
   D85       -2.71121   0.00032   0.00000   0.00829   0.00000  -2.71121
   D86        0.39837   0.00011   0.00000   0.00467   0.00000   0.39837
   D87        3.08501   0.00044   0.00000   0.01509   0.00000   3.08501
   D88       -0.05364  -0.00017   0.00000  -0.00227   0.00000  -0.05364
   D89       -0.02895   0.00057   0.00000   0.01723   0.00000  -0.02895
   D90        3.11558  -0.00003   0.00000  -0.00013   0.00000   3.11558
   D91       -3.09236  -0.00038   0.00000  -0.01300   0.00000  -3.09236
   D92        0.03627  -0.00005   0.00000  -0.00197   0.00000   0.03627
   D93        0.02450  -0.00056   0.00000  -0.01651   0.00000   0.02450
   D94       -3.13006  -0.00023   0.00000  -0.00549   0.00000  -3.13006
   D95        0.02305  -0.00035   0.00000  -0.01149   0.00000   0.02305
   D96       -2.86022  -0.00028   0.00000  -0.01834   0.00000  -2.86022
   D97       -3.12128   0.00021   0.00000   0.00465   0.00000  -3.12128
   D98        0.27863   0.00029   0.00000  -0.00219   0.00000   0.27863
   D99       -0.01106   0.00034   0.00000   0.00976   0.00000  -0.01106
   D100       3.12576   0.00021   0.00000   0.00743   0.00000   3.12576
   D101      -3.13967   0.00001   0.00000  -0.00128   0.00000  -3.13967
   D102      -0.00285  -0.00012   0.00000  -0.00361   0.00000  -0.00285
   D103      -0.00713   0.00002   0.00000   0.00129   0.00000  -0.00713
   D104       2.85767   0.00016   0.00000  -0.00209   0.00000   2.85767
   D105       3.13931   0.00015   0.00000   0.00364   0.00000   3.13931
   D106      -0.27908   0.00029   0.00000   0.00026   0.00000  -0.27908
   D107       0.92254  -0.00148   0.00000  -0.03071   0.00000   0.92254
   D108       3.10648   0.00131   0.00000  -0.02022   0.00000   3.10648
   D109      -1.18736   0.00037   0.00000   0.08294   0.00000  -1.18736
   D110      -1.90133  -0.00172   0.00000  -0.03516   0.00000  -1.90133
   D111       0.28261   0.00107   0.00000  -0.02466   0.00000   0.28261
   D112       2.27195   0.00013   0.00000   0.07849   0.00000   2.27195
   D113      -0.38772  -0.00142   0.00000   0.01855   0.00000  -0.38772
   D114       1.62962  -0.00187   0.00000   0.02050   0.00000   1.62962
   D115       0.61182  -0.00114   0.00000   0.02878   0.00000   0.61182
   D116      -1.45188   0.00353   0.00000  -0.07302   0.00000  -1.45188
   D117      -2.37166   0.00043   0.00000   0.02088   0.00000  -2.37166
   D118       1.79986  -0.00105   0.00000  -0.02342   0.00000   1.79986
   D119      -0.30256  -0.00396   0.00000  -0.07323   0.00000  -0.30256
   D120      -0.49265  -0.00151   0.00000   0.03836   0.00000  -0.49265
   D121      -2.60431  -0.00300   0.00000  -0.00594   0.00000  -2.60431
   D122       1.57645  -0.00591   0.00000  -0.05575   0.00000   1.57645
   D123       3.05044   0.00012   0.00000  -0.00400   0.00000   3.05044
   D124       1.01094   0.00075   0.00000   0.00081   0.00000   1.01094
   D125      -1.09547  -0.00176   0.00000  -0.00439   0.00000  -1.09547
   D126      -1.12540   0.00083   0.00000  -0.00145   0.00000  -1.12540
   D127       3.11829   0.00146   0.00000   0.00336   0.00000   3.11829
   D128       1.01189  -0.00105   0.00000  -0.00184   0.00000   1.01189
   D129       0.96179   0.00022   0.00000   0.00004   0.00000   0.96179
   D130      -1.07771   0.00085   0.00000   0.00485   0.00000  -1.07771
   D131       3.09907  -0.00167   0.00000  -0.00035   0.00000   3.09907
   D132      -0.94381  -0.00056   0.00000  -0.02219   0.00000  -0.94381
   D133      -3.01806   0.00025   0.00000  -0.02911   0.00000  -3.01806
   D134       1.16803   0.00044   0.00000  -0.03404   0.00000   1.16803
   D135       1.20325  -0.00090   0.00000  -0.00435   0.00000   1.20325
   D136      -0.87100  -0.00008   0.00000  -0.01126   0.00000  -0.87099
   D137      -2.96809   0.00010   0.00000  -0.01620   0.00000  -2.96809
   D138      -3.07701  -0.00083   0.00000   0.00258   0.00000  -3.07701
   D139       1.13193  -0.00001   0.00000  -0.00433   0.00000   1.13193
   D140      -0.96516   0.00017   0.00000  -0.00927   0.00000  -0.96516
   D141       1.31341  -0.00030   0.00000  -0.04436   0.00000   1.31341
   D142      -1.61157  -0.00487   0.00000  -0.07897   0.00000  -1.61157
   D143      -2.87353   0.00270   0.00000  -0.01412   0.00000  -2.87353
   D144       0.48467  -0.00186   0.00000  -0.04873   0.00000   0.48467
   D145      -0.80386   0.00189   0.00000  -0.00344   0.00000  -0.80386
   D146       2.55434  -0.00267   0.00000  -0.03805   0.00000   2.55434
   D147      -0.54300  -0.00691   0.00000   0.01733   0.00000  -0.54300
   D148       2.37998  -0.00117   0.00000   0.04315   0.00000   2.37998
   D149       2.78832   0.00279   0.00000   0.03782   0.00000   2.78832
   D150      -0.02973  -0.00086   0.00000  -0.03014   0.00000  -0.02973
   D151      -0.14499  -0.00148   0.00000   0.02934   0.00000  -0.14499
   D152      -2.96303  -0.00512   0.00000  -0.03861   0.00000  -2.96303
   D153      -0.35656  -0.00288   0.00000   0.01025   0.00000  -0.35656
   D154       1.61013  -0.00199   0.00000   0.01213   0.00000   1.61013
   D155      -2.37616  -0.00320   0.00000   0.01371   0.00000  -2.37616
         Item               Value     Threshold  Converged?
 Maximum Force            0.010865     0.000450     NO 
 RMS     Force            0.001994     0.000300     NO 
 Maximum Displacement     0.000013     0.001800     YES
 RMS     Displacement     0.000003     0.001200     YES
 Predicted change in Energy=-1.028936D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.344323    0.845706    0.810822
      2          6           0       -4.839732    0.921089   -0.643196
      3          6           0       -4.749172   -0.416507   -1.405172
      4          6           0       -3.322893   -0.861866   -1.664579
      5          8           0       -2.524757    0.092570   -2.168505
      6          8           0       -2.921576   -2.051502   -1.484650
      7          6           0       -1.391033    5.062584    1.493253
      8          6           0       -1.334133    4.572411    0.029667
      9          6           0       -0.433136    3.383980   -0.117952
     10          6           0       -0.661506    2.098551   -0.580075
     11          7           0        0.903878    3.385236    0.311885
     12          6           0        1.432451    2.138434    0.124991
     13          7           0        0.499058    1.321118   -0.395509
     14          6           0        5.814248    1.007598    1.690568
     15          6           0        6.086296   -0.094841    0.634395
     16          6           0        4.849059   -0.495359   -0.117467
     17          6           0        3.516691   -0.558737    0.265520
     18          7           0        4.853324   -0.872165   -1.468907
     19          6           0        3.566204   -1.115289   -1.869182
     20          7           0        2.724524   -0.928274   -0.839211
     21          1           0       -4.822000    0.012547    1.340444
     22          1           0       -4.599236    1.764320    1.350037
     23          1           0       -3.257912    0.701745    0.860147
     24          1           0       -5.886434    1.252538   -0.650370
     25          1           0       -4.263743    1.673508   -1.199693
     26          1           0       -5.273853   -1.212405   -0.867416
     27          1           0       -5.227718   -0.286365   -2.387921
     28          1           0       -1.732040    4.258681    2.154728
     29          1           0       -2.089325    5.904093    1.580462
     30          1           0       -0.416403    5.423557    1.856396
     31          1           0       -2.335932    4.293276   -0.316795
     32          1           0       -0.995375    5.395076   -0.618529
     33          1           0       -1.547091    1.697036   -1.049746
     34          1           0        1.388499    4.179966    0.709215
     35          1           0        2.448034    1.868212    0.358933
     36          1           0        5.068027    1.724985    1.324547
     37          1           0        5.456065    0.582578    2.635589
     38          1           0        6.732509    1.563540    1.904019
     39          1           0        6.508037   -0.979683    1.134925
     40          1           0        6.851595    0.246459   -0.077206
     41          1           0        3.093605   -0.364350    1.238019
     42          1           0        5.676153   -0.941116   -2.056848
     43          1           0        3.281969   -1.408281   -2.867467
     44          8           0       -0.494580   -1.118805   -2.396668
     45          1           0       -0.994713   -1.959320   -2.278014
     46          1           0       -1.486177   -0.347729   -2.413950
     47          6           0       -2.775536   -1.543800    3.322102
     48          1           0       -3.147751   -1.599649    2.294547
     49          1           0       -3.102728   -2.444015    3.854625
     50          1           0       -3.250691   -0.679865    3.800223
     51          6           0       -1.233424   -1.406648    3.361094
     52          1           0       -0.891039   -1.258621    4.398530
     53          1           0       -0.915167   -0.517207    2.806312
     54          6           0       -0.492709   -2.639213    2.747067
     55          1           0       -0.844857   -3.548998    3.242016
     56          1           0        0.586551   -2.561693    2.905525
     57          6           0       -0.766111   -2.706621    1.256689
     58          8           0       -0.208188   -1.919531    0.422615
     59          7           0       -1.807237   -3.451296    0.844676
     60          1           0       -2.203985   -3.277718   -0.076584
     61          1           0       -2.370971   -3.968962    1.506882
     62         30           0        0.667155   -0.684639   -0.885991
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1747261      0.1052277      0.0892345
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2949.7691035135 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73595.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.65D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000001    0.000000    0.000000 Ang=   0.00 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.46585081     A.U. after    3 cycles
            NFock=  3  Conv=0.38D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73595.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001067754    0.004331165   -0.001811918
      3        6          -0.000612302    0.000296895    0.000632701
      4        6          -0.001241059    0.006935478   -0.007577376
      5        8          -0.008503827    0.002996578    0.002395801
      6        8          -0.000926756   -0.006954334    0.005544725
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.002775643    0.002291413   -0.003046760
      9        6           0.001067498   -0.003190610   -0.001939620
     10        6          -0.000483795    0.000123370    0.002234041
     11        7          -0.000676529   -0.000404095    0.000064160
     12        6          -0.001073396   -0.001053904    0.001397455
     13        7           0.001246291    0.003165305   -0.003480137
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.001990001   -0.002680569    0.001645265
     16        6          -0.002572113   -0.002060786    0.000129912
     17        6           0.002194219    0.001309049   -0.003239221
     18        7          -0.001607451    0.001135090    0.001038726
     19        6          -0.001984532   -0.001614501   -0.001318018
     20        7           0.001620845    0.000770570    0.001736854
     21        1          -0.000567394   -0.000639248    0.000859300
     22        1           0.001283484    0.001604116    0.001319282
     23        1           0.000918999   -0.000134680    0.000517709
     24        1          -0.000620238   -0.000409329   -0.000011112
     25        1          -0.001312471   -0.000256091    0.000450312
     26        1          -0.000715586   -0.000917069   -0.000781402
     27        1           0.000364195   -0.002150558    0.000659739
     28        1          -0.000165349    0.000525245    0.001404990
     29        1          -0.000171664   -0.000969285    0.000594983
     30        1          -0.000841872   -0.001341655   -0.001043392
     31        1           0.000846912    0.000165687    0.000732627
     32        1          -0.000594191   -0.000680042   -0.000115814
     33        1          -0.000814590   -0.001598340    0.000998743
     34        1           0.000391854   -0.000052654   -0.000038716
     35        1           0.000116047    0.000363807    0.000287287
     36        1           0.001242495    0.000423083    0.000430808
     37        1          -0.001108461    0.000150061   -0.000697756
     38        1           0.000510665   -0.000595405    0.001270323
     39        1           0.001181482    0.001344982   -0.000257339
     40        1          -0.001325353    0.000657032   -0.000045583
     41        1          -0.000279047   -0.000529169   -0.000353149
     42        1          -0.000485946    0.000082373    0.000018158
     43        1          -0.000081176    0.000157763   -0.000206737
     44        8           0.010141173    0.003064518    0.002677437
     45        1           0.003887088   -0.002206572   -0.002218293
     46        1           0.003290586   -0.004369229   -0.000846915
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000497603    0.000670882   -0.000191903
     49        1          -0.000596148   -0.001168227    0.001601614
     50        1          -0.000059015   -0.000001344    0.000306790
     51        6           0.000296607    0.000034800    0.000140341
     52        1          -0.000939319   -0.003637629   -0.002819852
     53        1          -0.000988756    0.003103117   -0.000738027
     54        6           0.003522493   -0.002011910    0.001343884
     55        1           0.000549715   -0.002412921    0.000447132
     56        1           0.001094067    0.001208987    0.000951154
     57        6          -0.018354854    0.010082298    0.000548559
     58        8           0.016154423    0.000755578    0.006958866
     59        7          -0.003841142   -0.005287655    0.002999436
     60        1          -0.001190416    0.002247770   -0.008766377
     61        1           0.002537790   -0.003058078    0.000178237
     62       30          -0.003658387   -0.003213198   -0.006030646
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.018354854 RMS     0.003001789

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011222395 RMS     0.001989919
 Search for a local minimum.
 Step number  23 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   18   19
 ITU=  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -6.28507   0.00000   0.00128   0.00236   0.00255
     Eigenvalues ---    0.00320   0.00348   0.00360   0.00407   0.00470
     Eigenvalues ---    0.00772   0.00819   0.00878   0.00897   0.01140
     Eigenvalues ---    0.01163   0.01421   0.01643   0.01677   0.01749
     Eigenvalues ---    0.01918   0.02116   0.02272   0.02323   0.02353
     Eigenvalues ---    0.02396   0.02429   0.02511   0.02561   0.02576
     Eigenvalues ---    0.02718   0.02726   0.03030   0.03194   0.03494
     Eigenvalues ---    0.03706   0.03858   0.03900   0.04027   0.04385
     Eigenvalues ---    0.04599   0.04695   0.04811   0.05038   0.05155
     Eigenvalues ---    0.05299   0.05355   0.05379   0.05404   0.05428
     Eigenvalues ---    0.05454   0.05511   0.05587   0.05599   0.05614
     Eigenvalues ---    0.05685   0.05822   0.06927   0.07327   0.07917
     Eigenvalues ---    0.08341   0.08433   0.08766   0.08869   0.09177
     Eigenvalues ---    0.09428   0.09517   0.10638   0.11486   0.12104
     Eigenvalues ---    0.12401   0.12639   0.12742   0.12852   0.12988
     Eigenvalues ---    0.13842   0.14714   0.15408   0.15650   0.15884
     Eigenvalues ---    0.15940   0.15982   0.15991   0.15995   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16004   0.16022   0.16024   0.16081
     Eigenvalues ---    0.16194   0.16380   0.16517   0.17047   0.18922
     Eigenvalues ---    0.20393   0.20604   0.21017   0.21631   0.22256
     Eigenvalues ---    0.22457   0.22807   0.22916   0.23136   0.23355
     Eigenvalues ---    0.23601   0.23980   0.24508   0.24782   0.25256
     Eigenvalues ---    0.25908   0.27799   0.28295   0.28441   0.28701
     Eigenvalues ---    0.28836   0.29510   0.29563   0.30782   0.32375
     Eigenvalues ---    0.32624   0.34299   0.35918   0.36844   0.37052
     Eigenvalues ---    0.37130   0.37171   0.37218   0.37225   0.37227
     Eigenvalues ---    0.37227   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37231   0.37232   0.37235
     Eigenvalues ---    0.37241   0.37250   0.37306   0.38192   0.40421
     Eigenvalues ---    0.43239   0.43668   0.46097   0.46872   0.47504
     Eigenvalues ---    0.47667   0.47686   0.47972   0.50468   0.50743
     Eigenvalues ---    0.51087   0.55216   0.58397   0.59686   0.60300
     Eigenvalues ---    0.61702   0.72330   0.78753   0.819591000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.28508782D+00 EMin=-6.28506582D+00
 I=     1 Eig=   -6.29D+00 Dot1=  7.05D-03
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  7.05D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  1.17D-03.
 Skip linear search -- no minimum in search direction.
 New curvilinear step failed, DQL= 6.99D+00 SP=-6.36D-02.
 ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   689 Max:0.327330E-01 RMS: 3217.09     Conv:0.311704E-01
 New curvilinear step failed, DQL= 7.00D+00 SP=-8.44D-02.
 ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 7.02D+00 SP=-6.98D-02.
 ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   180 Max:0.166795E-01 RMS: 804.271     Conv:0.779259E-02
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.24D-01.
 ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   200 Max:0.833824E-02 RMS: 402.136     Conv:0.389629E-02
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.27D-01.
 ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   180 Max:0.416930E-02 RMS: 201.068     Conv:0.194815E-02
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.28D-01.
 ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   105 Max:0.588484E-02 RMS: 100.534     Conv:0.974074E-03
 Iteration  1 RMS(Cart)=  0.00125468 RMS(Int)=  0.00043475
 SLEqS3 Cycle:    45 Max:0.605603E-02 RMS: 16.6511     Conv:0.161332E-03
 Iteration  2 RMS(Cart)=  0.00044554 RMS(Int)=  0.00043190
 SLEqS3 Cycle:  1861 Max:0.208822E-02 RMS:0.187014E-03 Conv:0.373577E-04
 SLEqS3 Cycle:   105 Max:0.603358E-02 RMS: 3.85579     Conv:0.373577E-04
 Iteration  3 RMS(Cart)=  0.00001303 RMS(Int)=  0.00042892
 SLEqS3 Cycle:  1861 Max:0.169543E-02 RMS:0.176010E-03 Conv:0.140715E-06
 SLEqS3 Cycle:  1861 Max:0.169859E-02 RMS:0.176015E-03 Conv:0.140715E-06
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.03D-01.
 ITry= 7 IFail=1 DXMaxC= 1.09D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   105 Max:0.294242E-02 RMS: 50.2670     Conv:0.487037E-03
 Iteration  1 RMS(Cart)=  0.00062735 RMS(Int)=  0.00021737
 SLEqS3 Cycle:  1861 Max:0.198193E-03 RMS:0.175466E-04 Conv:0.809311E-04
 SLEqS3 Cycle:   120 Max:0.300656E-02 RMS: 8.35293     Conv:0.809311E-04
 Iteration  2 RMS(Cart)=  0.00000617 RMS(Int)=  0.00021598
 SLEqS3 Cycle:  1861 Max:0.104376E-02 RMS:0.934937E-04 Conv:0.386837E-06
 SLEqS3 Cycle:  1861 Max:0.104295E-02 RMS:0.933802E-04 Conv:0.386837E-06
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.01D-01.
 ITry= 8 IFail=1 DXMaxC= 3.82D-03 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   105 Max:0.147121E-02 RMS: 25.1335     Conv:0.243518E-03
 Iteration  1 RMS(Cart)=  0.00031368 RMS(Int)=  0.00010869
 SLEqS3 Cycle:   503 Max:0.222966E-03 RMS:0.293715E-04 Conv:0.400345E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-4.93D-02.
 ITry= 9 IFail=1 DXMaxC= 1.91D-03 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   105 Max:0.735605E-03 RMS: 12.5667     Conv:0.121759E-03
 Iteration  1 RMS(Cart)=  0.00015684 RMS(Int)=  0.00005434
 SLEqS3 Cycle:  1861 Max:0.151701E-03 RMS:0.146723E-04 Conv:0.202858E-04
 SLEqS3 Cycle:  1861 Max:0.146403E-03 RMS:0.163368E-04 Conv:0.202858E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-6.36D-02.
 ITry=10 IFail=1 DXMaxC= 9.54D-04 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03262606 RMS(Int)=  0.38186479 XScale=  0.08549864
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00652521 RMS(Int)=  0.38231491 XScale=  0.08543087
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00130504 RMS(Int)=  0.38241322 XScale=  0.08541546
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00026101 RMS(Int)=  0.38243322 XScale=  0.08541230
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00005220 RMS(Int)=  0.38243723 XScale=  0.08541166
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00001044 RMS(Int)=  0.38243804 XScale=  0.08541154
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00000209 RMS(Int)=  0.38243820 XScale=  0.08541151
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00000042 RMS(Int)=  0.38161160 XScale=  0.08541151
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000008 RMS(Int)=  0.03234982 XScale=************
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000281 RMS(Int)=  0.00000356 XScale=  4.77032403
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41443   0.00019   0.00000   0.00000   0.00001  -8.41443
    Y1        1.14108   0.00102   0.00000   0.00000  -0.00001   1.14108
    Z1        1.49736  -0.00172   0.00000   0.00000   0.00000   1.49736
    X7       -2.79383   0.00171   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114  -0.00174   0.00000   0.00000   0.00000   8.99114
    Z7        3.25689  -0.00209   0.00000   0.00000   0.00000   3.25689
   X14       10.67112   0.00078   0.00000   0.00000   0.00000  10.67112
   Y14        1.10935  -0.00164   0.00000   0.00000   0.00000   1.10935
   Z14        4.16562   0.00052   0.00000   0.00000   0.00000   4.16562
   X47       -5.76900  -0.00340   0.00000   0.00000  -0.00001  -5.76901
   Y47       -3.52323  -0.00325   0.00000   0.00000   0.00001  -3.52323
   Z47        6.28750   0.00023   0.00000   0.00000   0.00000   6.28750
    R1        2.90630   0.00464   0.00000  -0.00678   0.00000   2.90630
    R2        2.07253   0.00114   0.00000  -0.00856   0.00000   2.07253
    R3        2.06973   0.00168   0.00000  -0.00241   0.00000   2.06973
    R4        2.07306   0.00097   0.00000   0.01343   0.00000   2.07306
    R5        2.91408   0.00464   0.00000   0.00798   0.00000   2.91408
    R6        2.07483   0.00046   0.00000  -0.00798   0.00000   2.07483
    R7        2.07663  -0.00112   0.00000  -0.01522   0.00000   2.07663
    R8        2.86586   0.00304   0.00000  -0.00750   0.00000   2.86585
    R9        2.06830   0.00069   0.00000   0.00157   0.00000   2.06830
   R10        2.08019  -0.00105   0.00000  -0.00927   0.00000   2.08019
   R11        2.53668   0.00006   0.00000  -0.09288   0.00000   2.53668
   R12        2.39680   0.00756   0.00000   0.04572   0.00000   2.39680
   R13        2.18160   0.01077   0.00000   0.02124   0.00000   2.18159
   R14        3.94166   0.00381   0.00000  -0.00198   0.00000   3.94166
   R15        2.91875   0.00312   0.00000  -0.08029   0.00000   2.91875
   R16        2.07017   0.00047   0.00000   0.01582   0.00000   2.07017
   R17        2.07298  -0.00061   0.00000  -0.00531   0.00000   2.07298
   R18        2.08048  -0.00154   0.00000  -0.01009   0.00000   2.08048
   R19        2.83204   0.00135   0.00000  -0.01530   0.00000   2.83204
   R20        2.07143  -0.00107   0.00000   0.00335   0.00000   2.07143
   R21        2.08015  -0.00066   0.00000   0.00831   0.00000   2.08015
   R22        2.61714  -0.00117   0.00000  -0.00896   0.00000   2.61714
   R23        2.65395  -0.00023   0.00000   0.01340   0.00000   2.65395
   R24        2.66269  -0.00141   0.00000  -0.02188   0.00000   2.66269
   R25        2.04061   0.00073   0.00000   0.00521   0.00000   2.04061
   R26        2.58336  -0.00089   0.00000  -0.00671   0.00000   2.58336
   R27        1.91257   0.00013   0.00000  -0.00105   0.00000   1.91257
   R28        2.54247  -0.00093   0.00000   0.01824   0.00000   2.54247
   R29        2.03456   0.00008   0.00000   0.00020   0.00000   2.03456
   R30        3.91492  -0.00084   0.00000  -0.01058   0.00000   3.91492
   R31        2.93053   0.00149   0.00000  -0.00086   0.00000   2.93053
   R32        2.07480  -0.00068   0.00000  -0.00443   0.00000   2.07480
   R33        2.07182  -0.00022   0.00000  -0.00554   0.00000   2.07182
   R34        2.06822   0.00045   0.00000   0.00173   0.00000   2.06822
   R35        2.83866   0.00260   0.00000   0.01330   0.00000   2.83866
   R36        2.07985  -0.00081   0.00000  -0.00496   0.00000   2.07985
   R37        2.07745  -0.00074   0.00000  -0.00288   0.00000   2.07745
   R38        2.62250  -0.00292   0.00000  -0.04176   0.00000   2.62250
   R39        2.65127   0.00027   0.00000   0.01016   0.00000   2.65127
   R40        2.66211  -0.00209   0.00000  -0.02530   0.00000   2.66211
   R41        2.03752  -0.00028   0.00000  -0.00189   0.00000   2.03752
   R42        2.58831   0.00036   0.00000   0.01920   0.00000   2.58831
   R43        1.91551  -0.00042   0.00000  -0.00263   0.00000   1.91551
   R44        2.53832  -0.00151   0.00000  -0.00940   0.00000   2.53832
   R45        2.03811   0.00017   0.00000   0.00107   0.00000   2.03811
   R46        3.91603  -0.00152   0.00000  -0.01676   0.00000   3.91603
   R47        1.86181   0.00170   0.00000   0.01889   0.00000   1.86181
   R48        2.37394   0.00479   0.00000  -0.04577   0.00000   2.37394
   R49        3.69357  -0.00518   0.00000   0.00857   0.00000   3.69357
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   D104       2.85767   0.00016   0.00000  -0.00209   0.00000   2.85767
   D105       3.13931   0.00015   0.00000   0.00364   0.00000   3.13931
   D106      -0.27908   0.00029   0.00000   0.00026   0.00000  -0.27908
   D107       0.92254  -0.00148   0.00000  -0.03078   0.00000   0.92254
   D108       3.10648   0.00132   0.00000  -0.02020   0.00000   3.10648
   D109      -1.18736   0.00038   0.00000   0.08309   0.00000  -1.18736
   D110      -1.90133  -0.00173   0.00000  -0.03524   0.00000  -1.90133
   D111       0.28261   0.00107   0.00000  -0.02466   0.00000   0.28261
   D112       2.27195   0.00014   0.00000   0.07863   0.00000   2.27195
   D113      -0.38772  -0.00142   0.00000   0.01856   0.00000  -0.38772
   D114       1.62962  -0.00187   0.00000   0.02052   0.00000   1.62962
   D115       0.61182  -0.00114   0.00000   0.02878   0.00000   0.61182
   D116      -1.45188   0.00353   0.00000  -0.07309   0.00000  -1.45188
   D117      -2.37166   0.00044   0.00000   0.02093   0.00000  -2.37166
   D118       1.79986  -0.00106   0.00000  -0.02348   0.00000   1.79986
   D119      -0.30256  -0.00397   0.00000  -0.07339   0.00000  -0.30256
   D120      -0.49265  -0.00151   0.00000   0.03842   0.00000  -0.49265
   D121      -2.60431  -0.00300   0.00000  -0.00600   0.00000  -2.60431
   D122       1.57645  -0.00592   0.00000  -0.05591   0.00000   1.57645
   D123       3.05044   0.00012   0.00000  -0.00401   0.00000   3.05044
   D124       1.01094   0.00075   0.00000   0.00082   0.00000   1.01094
   D125      -1.09547  -0.00176   0.00000  -0.00438   0.00000  -1.09547
   D126      -1.12540   0.00083   0.00000  -0.00146   0.00000  -1.12540
   D127       3.11829   0.00146   0.00000   0.00337   0.00000   3.11829
   D128       1.01189  -0.00105   0.00000  -0.00183   0.00000   1.01189
   D129       0.96179   0.00022   0.00000   0.00003   0.00000   0.96179
   D130      -1.07771   0.00085   0.00000   0.00486   0.00000  -1.07771
   D131       3.09907  -0.00167   0.00000  -0.00034   0.00000   3.09907
   D132      -0.94381  -0.00057   0.00000  -0.02224   0.00000  -0.94381
   D133      -3.01806   0.00025   0.00000  -0.02917   0.00000  -3.01806
   D134       1.16803   0.00044   0.00000  -0.03408   0.00000   1.16803
   D135       1.20325  -0.00090   0.00000  -0.00435   0.00000   1.20325
   D136      -0.87099  -0.00008   0.00000  -0.01128   0.00000  -0.87099
   D137      -2.96809   0.00010   0.00000  -0.01619   0.00000  -2.96809
   D138      -3.07701  -0.00083   0.00000   0.00256   0.00000  -3.07701
   D139       1.13193  -0.00001   0.00000  -0.00437   0.00000   1.13193
   D140      -0.96516   0.00017   0.00000  -0.00928   0.00000  -0.96516
   D141       1.31341  -0.00031   0.00000  -0.04454   0.00000   1.31341
   D142      -1.61157  -0.00488   0.00000  -0.07909   0.00000  -1.61157
   D143      -2.87353   0.00270   0.00000  -0.01421   0.00000  -2.87353
   D144       0.48467  -0.00186   0.00000  -0.04877   0.00000   0.48467
   D145      -0.80386   0.00189   0.00000  -0.00352   0.00000  -0.80386
   D146       2.55434  -0.00267   0.00000  -0.03807   0.00000   2.55434
   D147      -0.54300  -0.00692   0.00000   0.01729   0.00000  -0.54300
   D148       2.37998  -0.00117   0.00000   0.04306   0.00000   2.37998
   D149       2.78832   0.00278   0.00000   0.03778   0.00000   2.78832
   D150      -0.02973  -0.00086   0.00000  -0.03018   0.00000  -0.02973
   D151      -0.14499  -0.00148   0.00000   0.02939   0.00000  -0.14499
   D152      -2.96303  -0.00512   0.00000  -0.03857   0.00000  -2.96303
   D153      -0.35656  -0.00289   0.00000   0.01022   0.00000  -0.35656
   D154       1.61013  -0.00200   0.00000   0.01207   0.00000   1.61014
   D155      -2.37616  -0.00321   0.00000   0.01367   0.00000  -2.37615
         Item               Value     Threshold  Converged?
 Maximum Force            0.010871     0.000450     NO 
 RMS     Force            0.001995     0.000300     NO 
 Maximum Displacement     0.000011     0.001800     YES
 RMS     Displacement     0.000003     0.001200     YES
 Predicted change in Energy=-9.100037D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.344318    0.845707    0.810818
      2          6           0       -4.839728    0.921090   -0.643200
      3          6           0       -4.749171   -0.416507   -1.405174
      4          6           0       -3.322892   -0.861867   -1.664580
      5          8           0       -2.524756    0.092568   -2.168506
      6          8           0       -2.921576   -2.051503   -1.484649
      7          6           0       -1.391029    5.062586    1.493250
      8          6           0       -1.334129    4.572412    0.029664
      9          6           0       -0.433133    3.383980   -0.117955
     10          6           0       -0.661504    2.098551   -0.580077
     11          7           0        0.903880    3.385235    0.311883
     12          6           0        1.432452    2.138432    0.124990
     13          7           0        0.499059    1.321117   -0.395509
     14          6           0        5.814250    1.007597    1.690566
     15          6           0        6.086297   -0.094844    0.634395
     16          6           0        4.849059   -0.495362   -0.117466
     17          6           0        3.516691   -0.558738    0.265522
     18          7           0        4.853323   -0.872170   -1.468906
     19          6           0        3.566203   -1.115294   -1.869180
     20          7           0        2.724523   -0.928276   -0.839209
     21          1           0       -4.821997    0.012550    1.340440
     22          1           0       -4.599230    1.764323    1.350032
     23          1           0       -3.257907    0.701745    0.860142
     24          1           0       -5.886429    1.252541   -0.650374
     25          1           0       -4.263738    1.673508   -1.199698
     26          1           0       -5.273853   -1.212403   -0.867418
     27          1           0       -5.227717   -0.286365   -2.387923
     28          1           0       -1.732037    4.258684    2.154725
     29          1           0       -2.089320    5.904096    1.580457
     30          1           0       -0.416398    5.423558    1.856392
     31          1           0       -2.335928    4.293279   -0.316799
     32          1           0       -0.995370    5.395077   -0.618533
     33          1           0       -1.547089    1.697037   -1.049747
     34          1           0        1.388502    4.179965    0.709213
     35          1           0        2.448035    1.868210    0.358932
     36          1           0        5.068029    1.724984    1.324544
     37          1           0        5.456067    0.582580    2.635588
     38          1           0        6.732511    1.563539    1.904015
     39          1           0        6.508037   -0.979685    1.134926
     40          1           0        6.851595    0.246454   -0.077207
     41          1           0        3.093606   -0.364350    1.238020
     42          1           0        5.676153   -0.941123   -2.056847
     43          1           0        3.281968   -1.408287   -2.867464
     44          8           0       -0.494579   -1.118809   -2.396667
     45          1           0       -0.994713   -1.959323   -2.278012
     46          1           0       -1.486176   -0.347732   -2.413950
     47          6           0       -2.775543   -1.543791    3.322102
     48          1           0       -3.147757   -1.599642    2.294547
     49          1           0       -3.102736   -2.444006    3.854626
     50          1           0       -3.250697   -0.679856    3.800221
     51          6           0       -1.233430   -1.406641    3.361095
     52          1           0       -0.891046   -1.258613    4.398531
     53          1           0       -0.915172   -0.517201    2.806313
     54          6           0       -0.492716   -2.639207    2.747071
     55          1           0       -0.844864   -3.548992    3.242021
     56          1           0        0.586545   -2.561688    2.905530
     57          6           0       -0.766115   -2.706618    1.256693
     58          8           0       -0.208191   -1.919530    0.422618
     59          7           0       -1.807241   -3.451293    0.844679
     60          1           0       -2.203988   -3.277717   -0.076582
     61          1           0       -2.370976   -3.968957    1.506886
     62         30           0        0.667154   -0.684640   -0.885989
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1747261      0.1052277      0.0892345
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2949.7692818467 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73596.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.65D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000001    0.000000    0.000000 Ang=   0.00 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.46585079     A.U. after    2 cycles
            NFock=  2  Conv=0.56D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73596.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001067835    0.004331215   -0.001811893
      3        6          -0.000612330    0.000296892    0.000632658
      4        6          -0.001241041    0.006935741   -0.007577522
      5        8          -0.008503870    0.002996483    0.002395836
      6        8          -0.000926676   -0.006954508    0.005544736
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.002775635    0.002291393   -0.003046746
      9        6           0.001067463   -0.003190655   -0.001939667
     10        6          -0.000483773    0.000123403    0.002234082
     11        7          -0.000676558   -0.000404068    0.000064161
     12        6          -0.001073357   -0.001053951    0.001397462
     13        7           0.001246247    0.003165332   -0.003480163
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.001989987   -0.002680577    0.001645269
     16        6          -0.002572173   -0.002060795    0.000129933
     17        6           0.002194326    0.001309047   -0.003239293
     18        7          -0.001607392    0.001135115    0.001038779
     19        6          -0.001984571   -0.001614528   -0.001318097
     20        7           0.001620815    0.000770586    0.001736937
     21        1          -0.000567399   -0.000639236    0.000859294
     22        1           0.001283489    0.001604111    0.001319290
     23        1           0.000918983   -0.000134676    0.000517707
     24        1          -0.000620241   -0.000409332   -0.000011081
     25        1          -0.001312484   -0.000256123    0.000450318
     26        1          -0.000715586   -0.000917064   -0.000781380
     27        1           0.000364221   -0.002150555    0.000659746
     28        1          -0.000165346    0.000525249    0.001404986
     29        1          -0.000171663   -0.000969287    0.000594982
     30        1          -0.000841873   -0.001341652   -0.001043393
     31        1           0.000846920    0.000165691    0.000732634
     32        1          -0.000594191   -0.000680044   -0.000115806
     33        1          -0.000814555   -0.001598332    0.000998756
     34        1           0.000391855   -0.000052654   -0.000038716
     35        1           0.000116048    0.000363811    0.000287283
     36        1           0.001242498    0.000423084    0.000430808
     37        1          -0.001108462    0.000150064   -0.000697756
     38        1           0.000510664   -0.000595402    0.001270328
     39        1           0.001181480    0.001344989   -0.000257337
     40        1          -0.001325354    0.000657026   -0.000045585
     41        1          -0.000279046   -0.000529180   -0.000353156
     42        1          -0.000485953    0.000082372    0.000018156
     43        1          -0.000081188    0.000157757   -0.000206759
     44        8           0.010141257    0.003064510    0.002677436
     45        1           0.003887087   -0.002206593   -0.002218286
     46        1           0.003290569   -0.004369223   -0.000846922
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000497592    0.000670867   -0.000191897
     49        1          -0.000596146   -0.001168232    0.001601617
     50        1          -0.000059004   -0.000001337    0.000306792
     51        6           0.000296584    0.000034780    0.000140306
     52        1          -0.000939307   -0.003637627   -0.002819851
     53        1          -0.000988756    0.003103120   -0.000738026
     54        6           0.003522454   -0.002011853    0.001343875
     55        1           0.000549720   -0.002412930    0.000447128
     56        1           0.001094062    0.001208995    0.000951171
     57        6          -0.018354821    0.010082390    0.000548477
     58        8           0.016154355    0.000755496    0.006958997
     59        7          -0.003841132   -0.005287651    0.002999442
     60        1          -0.001190418    0.002247768   -0.008766388
     61        1           0.002537781   -0.003058079    0.000178248
     62       30          -0.003658396   -0.003213222   -0.006030626
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.018354821 RMS     0.003001800

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011218098 RMS     0.001989400
 Search for a local minimum.
 Step number  24 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   18   19
 ITU=  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -6.28627   0.00000   0.00128   0.00236   0.00255
     Eigenvalues ---    0.00320   0.00348   0.00360   0.00407   0.00470
     Eigenvalues ---    0.00772   0.00819   0.00878   0.00897   0.01140
     Eigenvalues ---    0.01163   0.01421   0.01643   0.01677   0.01749
     Eigenvalues ---    0.01918   0.02117   0.02272   0.02323   0.02353
     Eigenvalues ---    0.02396   0.02429   0.02511   0.02561   0.02576
     Eigenvalues ---    0.02718   0.02726   0.03030   0.03194   0.03494
     Eigenvalues ---    0.03706   0.03858   0.03900   0.04027   0.04385
     Eigenvalues ---    0.04600   0.04695   0.04811   0.05038   0.05157
     Eigenvalues ---    0.05299   0.05355   0.05379   0.05404   0.05428
     Eigenvalues ---    0.05454   0.05511   0.05587   0.05599   0.05614
     Eigenvalues ---    0.05685   0.05822   0.06927   0.07327   0.07917
     Eigenvalues ---    0.08341   0.08433   0.08766   0.08869   0.09177
     Eigenvalues ---    0.09428   0.09517   0.10638   0.11486   0.12104
     Eigenvalues ---    0.12401   0.12639   0.12742   0.12852   0.12988
     Eigenvalues ---    0.13842   0.14714   0.15409   0.15650   0.15884
     Eigenvalues ---    0.15940   0.15982   0.15991   0.15995   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16004   0.16022   0.16024   0.16081
     Eigenvalues ---    0.16194   0.16380   0.16517   0.17047   0.18922
     Eigenvalues ---    0.20393   0.20604   0.21017   0.21631   0.22256
     Eigenvalues ---    0.22457   0.22807   0.22916   0.23136   0.23354
     Eigenvalues ---    0.23601   0.23980   0.24508   0.24782   0.25256
     Eigenvalues ---    0.25908   0.27799   0.28295   0.28441   0.28701
     Eigenvalues ---    0.28835   0.29510   0.29563   0.30782   0.32375
     Eigenvalues ---    0.32624   0.34299   0.35918   0.36844   0.37052
     Eigenvalues ---    0.37130   0.37171   0.37218   0.37225   0.37227
     Eigenvalues ---    0.37227   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37231   0.37232   0.37235
     Eigenvalues ---    0.37241   0.37250   0.37306   0.38192   0.40421
     Eigenvalues ---    0.43240   0.43668   0.46098   0.46873   0.47504
     Eigenvalues ---    0.47667   0.47686   0.47972   0.50468   0.50743
     Eigenvalues ---    0.51087   0.55216   0.58397   0.59686   0.60300
     Eigenvalues ---    0.61702   0.72327   0.78752   0.819601000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.28629530D+00 EMin=-6.28627337D+00
 I=     1 Eig=   -6.29D+00 Dot1=  7.04D-03
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  7.04D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  1.17D-03.
 Skip linear search -- no minimum in search direction.
 SLEqS3 Cycle:   195 Max:0.114034     RMS: 10931.3     Conv:0.105914    
 New curvilinear step failed, DQL= 6.98D+00 SP=-9.28D-02.
 ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   210 Max:0.666163E-01 RMS: 5465.67     Conv:0.529569E-01
 New curvilinear step failed, DQL= 7.00D+00 SP=-1.08D-01.
 ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 7.01D+00 SP=-1.16D-01.
 ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.03D-01.
 ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.16D-01.
 ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   225 Max:0.415031E-02 RMS: 341.604     Conv:0.330980E-02
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.28D-01.
 ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   105 Max:0.592387E-02 RMS: 170.802     Conv:0.165490E-02
 Iteration  1 RMS(Cart)=  0.00124791 RMS(Int)=  0.00043497
 SLEqS3 Cycle:    30 Max:0.600917E-02 RMS: 24.9086     Conv:0.241339E-03
 Iteration  2 RMS(Cart)=  0.00046162 RMS(Int)=  0.00043191
 SLEqS3 Cycle:    30 Max:0.605045E-02 RMS: 2.78358     Conv:0.269691E-04
 Iteration  3 RMS(Cart)=  0.00002519 RMS(Int)=  0.00043190
 SLEqS3 Cycle:  1861 Max:0.209225E-02 RMS:0.187169E-03 Conv:0.191849E-04
 SLEqS3 Cycle:  1861 Max:0.172249E-02 RMS:0.176875E-03 Conv:0.191849E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.02D-01.
 ITry= 7 IFail=1 DXMaxC= 1.12D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   105 Max:0.296194E-02 RMS: 85.4010     Conv:0.827451E-03
 Iteration  1 RMS(Cart)=  0.00062396 RMS(Int)=  0.00021748
 SLEqS3 Cycle:    45 Max:0.301889E-02 RMS: 12.7874     Conv:0.123896E-03
 Iteration  2 RMS(Cart)=  0.00023045 RMS(Int)=  0.00021595
 SLEqS3 Cycle:  1861 Max:0.104466E-02 RMS:0.934849E-04 Conv:0.218573E-04
 SLEqS3 Cycle:   105 Max:0.301549E-02 RMS: 2.25594     Conv:0.218573E-04
 Iteration  3 RMS(Cart)=  0.00000653 RMS(Int)=  0.00021446
 SLEqS3 Cycle:  1861 Max:0.104240E-02 RMS:0.934543E-04 Conv:0.230085E-06
 SLEqS3 Cycle:  1861 Max:0.842041E-03 RMS:0.881014E-04 Conv:0.230085E-06
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.03D-01.
 ITry= 8 IFail=1 DXMaxC= 5.49D-03 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   105 Max:0.148097E-02 RMS: 42.7005     Conv:0.413726E-03
 Iteration  1 RMS(Cart)=  0.00031198 RMS(Int)=  0.00010874
 SLEqS3 Cycle:    45 Max:0.150940E-02 RMS: 6.40481     Conv:0.620560E-04
 Iteration  2 RMS(Cart)=  0.00011541 RMS(Int)=  0.00010798
 SLEqS3 Cycle:  1861 Max:0.431115E-03 RMS:0.442886E-04 Conv:0.109891E-04
 SLEqS3 Cycle:  1861 Max:0.521653E-03 RMS:0.467406E-04 Conv:0.109891E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.02D-01.
 ITry= 9 IFail=1 DXMaxC= 2.75D-03 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   105 Max:0.740484E-03 RMS: 21.3503     Conv:0.206863E-03
 Iteration  1 RMS(Cart)=  0.00015599 RMS(Int)=  0.00005437
 SLEqS3 Cycle:    45 Max:0.755595E-03 RMS: 3.24120     Conv:0.314039E-04
 Iteration  2 RMS(Cart)=  0.00005770 RMS(Int)=  0.00005399
 SLEqS3 Cycle:  1861 Max:0.260728E-03 RMS:0.233736E-04 Conv:0.655068E-05
 SLEqS3 Cycle:  1861 Max:0.147414E-03 RMS:0.163774E-04 Conv:0.655068E-05
 New curvilinear step failed, DQL= 7.02D+00 SP=-7.08D-02.
 ITry=10 IFail=1 DXMaxC= 1.37D-03 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03260516 RMS(Int)=  0.38186859 XScale=  0.08549881
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00652103 RMS(Int)=  0.38231899 XScale=  0.08543090
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00130421 RMS(Int)=  0.38241735 XScale=  0.08541546
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00026084 RMS(Int)=  0.38243735 XScale=  0.08541230
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00005217 RMS(Int)=  0.38244137 XScale=  0.08541166
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00001043 RMS(Int)=  0.38244217 XScale=  0.08541154
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00000209 RMS(Int)=  0.38244233 XScale=  0.08541151
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00000042 RMS(Int)=  0.38071713 XScale=  0.08541151
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000008 RMS(Int)=  0.37954522 XScale=  0.08541151
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00000002 RMS(Int)=  0.03234983 XScale=************
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000227 RMS(Int)=  0.00000286 XScale=  5.04671784
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41443   0.00019   0.00000   0.00000   0.00001  -8.41442
    Y1        1.14108   0.00102   0.00000   0.00000   0.00000   1.14107
    Z1        1.49736  -0.00172   0.00000   0.00000   0.00000   1.49736
    X7       -2.79383   0.00171   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114  -0.00174   0.00000   0.00000   0.00000   8.99114
    Z7        3.25689  -0.00209   0.00000   0.00000   0.00000   3.25689
   X14       10.67112   0.00078   0.00000   0.00000   0.00000  10.67113
   Y14        1.10935  -0.00164   0.00000   0.00000   0.00000   1.10936
   Z14        4.16562   0.00053   0.00000   0.00000   0.00000   4.16562
   X47       -5.76901  -0.00340   0.00000   0.00000  -0.00001  -5.76902
   Y47       -3.52323  -0.00324   0.00000   0.00000   0.00000  -3.52322
   Z47        6.28750   0.00022   0.00000   0.00000   0.00000   6.28750
    R1        2.90630   0.00464   0.00000  -0.00678   0.00000   2.90630
    R2        2.07253   0.00114   0.00000  -0.00856   0.00000   2.07253
    R3        2.06973   0.00168   0.00000  -0.00241   0.00000   2.06973
    R4        2.07306   0.00097   0.00000   0.01343   0.00000   2.07306
    R5        2.91408   0.00464   0.00000   0.00799   0.00000   2.91408
    R6        2.07483   0.00046   0.00000  -0.00798   0.00000   2.07483
    R7        2.07663  -0.00112   0.00000  -0.01522   0.00000   2.07663
    R8        2.86585   0.00304   0.00000  -0.00750   0.00000   2.86585
    R9        2.06830   0.00069   0.00000   0.00157   0.00000   2.06830
   R10        2.08019  -0.00105   0.00000  -0.00927   0.00000   2.08019
   R11        2.53668   0.00005   0.00000  -0.09289   0.00000   2.53668
   R12        2.39680   0.00757   0.00000   0.04573   0.00000   2.39680
   R13        2.18159   0.01077   0.00000   0.02122   0.00000   2.18159
   R14        3.94166   0.00381   0.00000  -0.00195   0.00000   3.94166
   R15        2.91875   0.00312   0.00000  -0.08029   0.00000   2.91875
   R16        2.07017   0.00047   0.00000   0.01582   0.00000   2.07017
   R17        2.07298  -0.00061   0.00000  -0.00531   0.00000   2.07298
   R18        2.08048  -0.00154   0.00000  -0.01009   0.00000   2.08048
   R19        2.83204   0.00135   0.00000  -0.01529   0.00000   2.83204
   R20        2.07143  -0.00107   0.00000   0.00335   0.00000   2.07143
   R21        2.08015  -0.00066   0.00000   0.00831   0.00000   2.08015
   R22        2.61714  -0.00117   0.00000  -0.00894   0.00000   2.61714
   R23        2.65395  -0.00023   0.00000   0.01339   0.00000   2.65395
   R24        2.66269  -0.00141   0.00000  -0.02187   0.00000   2.66269
   R25        2.04061   0.00073   0.00000   0.00520   0.00000   2.04061
   R26        2.58336  -0.00089   0.00000  -0.00672   0.00000   2.58336
   R27        1.91257   0.00013   0.00000  -0.00105   0.00000   1.91257
   R28        2.54247  -0.00093   0.00000   0.01824   0.00000   2.54247
   R29        2.03456   0.00008   0.00000   0.00020   0.00000   2.03456
   R30        3.91492  -0.00084   0.00000  -0.01056   0.00000   3.91492
   R31        2.93053   0.00149   0.00000  -0.00086   0.00000   2.93053
   R32        2.07480  -0.00068   0.00000  -0.00443   0.00000   2.07480
   R33        2.07182  -0.00022   0.00000  -0.00554   0.00000   2.07182
   R34        2.06822   0.00045   0.00000   0.00173   0.00000   2.06822
   R35        2.83866   0.00260   0.00000   0.01331   0.00000   2.83866
   R36        2.07985  -0.00081   0.00000  -0.00496   0.00000   2.07985
   R37        2.07745  -0.00074   0.00000  -0.00288   0.00000   2.07745
   R38        2.62250  -0.00291   0.00000  -0.04173   0.00000   2.62250
   R39        2.65127   0.00027   0.00000   0.01015   0.00000   2.65127
   R40        2.66211  -0.00209   0.00000  -0.02528   0.00000   2.66211
   R41        2.03752  -0.00028   0.00000  -0.00189   0.00000   2.03752
   R42        2.58831   0.00036   0.00000   0.01918   0.00000   2.58831
   R43        1.91551  -0.00042   0.00000  -0.00263   0.00000   1.91551
   R44        2.53832  -0.00151   0.00000  -0.00940   0.00000   2.53832
   R45        2.03811   0.00017   0.00000   0.00107   0.00000   2.03811
   R46        3.91603  -0.00152   0.00000  -0.01675   0.00000   3.91603
   R47        1.86181   0.00170   0.00000   0.01889   0.00000   1.86181
   R48        2.37394   0.00479   0.00000  -0.04577   0.00000   2.37394
   R49        3.69357  -0.00518   0.00000   0.00856   0.00000   3.69357
   R50        2.06796   0.00031   0.00000  -0.00073   0.00000   2.06796
   R51        2.07097   0.00189   0.00000  -0.00659   0.00000   2.07097
   R52        2.07074   0.00016   0.00000  -0.01901   0.00000   2.07074
   R53        2.92660  -0.00255   0.00000  -0.06873   0.00000   2.92660
   R54        2.08334  -0.00335   0.00000  -0.01139   0.00000   2.08334
   R55        2.07024   0.00256   0.00000  -0.01192   0.00000   2.07024
   R56        2.95481   0.00073   0.00000   0.00340   0.00000   2.95481
   R57        2.06724   0.00201   0.00000   0.00353   0.00000   2.06724
   R58        2.06657   0.00132   0.00000  -0.01008   0.00000   2.06657
   R59        2.86624   0.00154   0.00000  -0.02145   0.00000   2.86624
   R60        2.41003   0.00275   0.00000   0.08578   0.00000   2.41003
   R61        2.54113   0.00717   0.00000  -0.01213   0.00000   2.54113
   R62        3.78117  -0.00119   0.00000  -0.06473   0.00000   3.78117
   R63        1.92368   0.00891   0.00000   0.08452   0.00000   1.92368
   R64        1.91254   0.00017   0.00000   0.01129   0.00000   1.91254
    A1        1.93210   0.00037   0.00000  -0.00377   0.00000   1.93210
    A2        1.92769   0.00122   0.00000   0.00729   0.00000   1.92769
    A3        1.94760   0.00012   0.00000  -0.00410   0.00000   1.94760
    A4        1.87343  -0.00033   0.00000  -0.00189   0.00000   1.87343
    A5        1.88592  -0.00030   0.00000   0.00596   0.00000   1.88592
    A6        1.89486  -0.00115   0.00000  -0.00346   0.00000   1.89486
    A7        1.98857  -0.00036   0.00000  -0.05833   0.00000   1.98857
    A8        1.90505   0.00033   0.00000   0.00915   0.00000   1.90505
    A9        1.92143   0.00003   0.00000   0.01339   0.00000   1.92143
   A10        1.89084   0.00006   0.00000   0.02793   0.00000   1.89084
   A11        1.88904   0.00010   0.00000   0.01808   0.00000   1.88904
   A12        1.86469  -0.00015   0.00000  -0.00718   0.00000   1.86469
   A13        1.97630   0.00183   0.00000  -0.00652   0.00000   1.97630
   A14        1.93888  -0.00017   0.00000  -0.01706   0.00000   1.93888
   A15        1.88921   0.00102   0.00000   0.03516   0.00000   1.88921
   A16        1.89794  -0.00103   0.00000   0.00541   0.00000   1.89794
   A17        1.86593  -0.00108   0.00000  -0.01055   0.00000   1.86593
   A18        1.89253  -0.00068   0.00000  -0.00616   0.00000   1.89253
   A19        1.99830   0.00377   0.00000   0.07806   0.00000   1.99830
   A20        2.15168  -0.00306   0.00000  -0.04270   0.00000   2.15168
   A21        2.13179  -0.00061   0.00000  -0.03426   0.00000   2.13179
   A22        1.92148  -0.00007   0.00000   0.04908   0.00000   1.92148
   A23        1.76898   0.00140   0.00000   0.00319   0.00000   1.76898
   A24        1.92917   0.00201   0.00000   0.01177   0.00000   1.92917
   A25        1.92009   0.00075   0.00000  -0.02045   0.00000   1.92009
   A26        1.96492  -0.00162   0.00000  -0.02087   0.00000   1.96492
   A27        1.89313  -0.00130   0.00000   0.00617   0.00000   1.89313
   A28        1.89337  -0.00053   0.00000   0.00176   0.00000   1.89337
   A29        1.86062   0.00060   0.00000   0.02299   0.00000   1.86062
   A30        1.94674   0.00120   0.00000  -0.04920   0.00000   1.94674
   A31        1.92480  -0.00118   0.00000  -0.00969   0.00000   1.92480
   A32        1.90938   0.00060   0.00000   0.01635   0.00000   1.90938
   A33        1.89271  -0.00035   0.00000   0.02176   0.00000   1.89271
   A34        1.92797  -0.00041   0.00000   0.02262   0.00000   1.92797
   A35        1.86027   0.00007   0.00000   0.00048   0.00000   1.86027
   A36        2.30468   0.00021   0.00000  -0.02685   0.00000   2.30468
   A37        2.14301  -0.00059   0.00000   0.00794   0.00000   2.14301
   A38        1.83376   0.00037   0.00000   0.01835   0.00000   1.83376
   A39        1.90984  -0.00069   0.00000  -0.01708   0.00000   1.90984
   A40        2.24654   0.00134   0.00000   0.01716   0.00000   2.24654
   A41        2.12622  -0.00064   0.00000   0.00051   0.00000   2.12622
   A42        1.90227  -0.00007   0.00000  -0.01033   0.00000   1.90227
   A43        2.18549   0.00036   0.00000   0.00739   0.00000   2.18549
   A44        2.19530  -0.00029   0.00000   0.00277   0.00000   2.19530
   A45        1.91632  -0.00071   0.00000  -0.01207   0.00000   1.91632
   A46        2.16993  -0.00011   0.00000   0.00254   0.00000   2.16993
   A47        2.19692   0.00082   0.00000   0.00956   0.00000   2.19692
   A48        1.86180   0.00115   0.00000   0.02125   0.00000   1.86180
   A49        2.17731  -0.00207   0.00000  -0.02522   0.00000   2.17731
   A50        2.24394   0.00093   0.00000   0.00439   0.00000   2.24394
   A51        1.93551   0.00093   0.00000   0.00430   0.00000   1.93551
   A52        1.94849  -0.00039   0.00000  -0.00343   0.00000   1.94849
   A53        1.92490   0.00022   0.00000   0.00208   0.00000   1.92490
   A54        1.89506  -0.00036   0.00000  -0.00173   0.00000   1.89506
   A55        1.87901  -0.00034   0.00000  -0.00164   0.00000   1.87901
   A56        1.87855  -0.00008   0.00000   0.00031   0.00000   1.87855
   A57        1.96703  -0.00007   0.00000  -0.01951   0.00000   1.96703
   A58        1.90606  -0.00008   0.00000  -0.00448   0.00000   1.90606
   A59        1.92013  -0.00046   0.00000   0.00706   0.00000   1.92013
   A60        1.90591   0.00037   0.00000   0.01053   0.00000   1.90591
   A61        1.90939   0.00022   0.00000   0.00811   0.00000   1.90939
   A62        1.85169   0.00003   0.00000  -0.00054   0.00000   1.85169
   A63        2.29803  -0.00091   0.00000  -0.03636   0.00000   2.29803
   A64        2.15464   0.00218   0.00000   0.04871   0.00000   2.15464
   A65        1.83018  -0.00127   0.00000  -0.01242   0.00000   1.83018
   A66        1.91287   0.00126   0.00000   0.01894   0.00000   1.91287
   A67        2.23625  -0.00013   0.00000  -0.00996   0.00000   2.23625
   A68        2.13407  -0.00112   0.00000  -0.00894   0.00000   2.13407
   A69        1.90320   0.00091   0.00000   0.00808   0.00000   1.90320
   A70        2.18885  -0.00024   0.00000  -0.00381   0.00000   2.18885
   A71        2.19105  -0.00067   0.00000  -0.00414   0.00000   2.19105
   A72        1.91776  -0.00183   0.00000  -0.02720   0.00000   1.91776
   A73        2.17290   0.00094   0.00000   0.01615   0.00000   2.17290
   A74        2.19251   0.00088   0.00000   0.01104   0.00000   2.19251
   A75        1.86031   0.00095   0.00000   0.01316   0.00000   1.86031
   A76        2.14736   0.00001   0.00000  -0.03309   0.00000   2.14736
   A77        2.24103  -0.00094   0.00000   0.02058   0.00000   2.24103
   A78        1.69573  -0.00020   0.00000  -0.02208   0.00000   1.69573
   A79        1.98029  -0.00440   0.00000   0.10681   0.00000   1.98029
   A80        1.92139   0.00104   0.00000  -0.02025   0.00000   1.92139
   A81        2.15610   0.00066   0.00000   0.00535   0.00000   2.15610
   A82        2.79723  -0.00155   0.00000   0.00041   0.00000   2.79723
   A83        1.88894   0.00028   0.00000   0.02100   0.00000   1.88894
   A84        1.87806  -0.00031   0.00000  -0.00228   0.00000   1.87806
   A85        1.94642   0.00076   0.00000  -0.01950   0.00000   1.94642
   A86        1.88194  -0.00020   0.00000   0.00033   0.00000   1.88194
   A87        1.93671  -0.00023   0.00000  -0.01588   0.00000   1.93671
   A88        1.92940  -0.00032   0.00000   0.01741   0.00000   1.92940
   A89        1.92285  -0.00138   0.00000   0.02330   0.00000   1.92285
   A90        1.92668  -0.00332   0.00000  -0.02939   0.00000   1.92668
   A91        1.97361   0.00662   0.00000  -0.00751   0.00000   1.97361
   A92        1.85179   0.00179   0.00000  -0.00100   0.00000   1.85179
   A93        1.90525  -0.00427   0.00000  -0.00948   0.00000   1.90525
   A94        1.87917   0.00028   0.00000   0.02443   0.00000   1.87917
   A95        1.90224   0.00144   0.00000   0.05806   0.00000   1.90224
   A96        1.93343  -0.00348   0.00000  -0.03076   0.00000   1.93343
   A97        1.91295   0.00363   0.00000  -0.05291   0.00000   1.91295
   A98        1.88713   0.00031   0.00000  -0.00874   0.00000   1.88713
   A99        1.92794  -0.00173   0.00000  -0.01256   0.00000   1.92794
   A100       1.90014  -0.00027   0.00000   0.04712   0.00000   1.90014
   A101       2.13690  -0.00325   0.00000  -0.10530   0.00000   2.13690
   A102       2.05470   0.00690   0.00000   0.01761   0.00000   2.05470
   A103       2.07156  -0.00274   0.00000   0.09190   0.00000   2.07156
   A104       3.14159   0.01122   0.00000   0.34245   0.00000   3.14159
   A105       2.07672  -0.00152   0.00000   0.01759   0.00000   2.07672
   A106       2.11068   0.00067   0.00000   0.00000   0.00000   2.11068
   A107       2.05135   0.00179   0.00000   0.00155   0.00000   2.05135
   A108       1.76098  -0.00016   0.00000   0.06777   0.00000   1.76098
   A109       1.92818   0.00278   0.00000  -0.01655   0.00000   1.92818
   A110       1.99017  -0.00339   0.00000  -0.12509   0.00000   1.99017
   A111       2.19128  -0.00140   0.00000  -0.04624   0.00000   2.19128
   A112       1.92517   0.00483   0.00000  -0.01390   0.00000   1.92517
   A113       1.67938  -0.00315   0.00000   0.10505   0.00000   1.67938
    D1       -0.88995  -0.00022   0.00000  -0.00096   0.00000  -0.88995
    D2        1.22598  -0.00014   0.00000   0.00224   0.00000   1.22598
    D3       -3.01568  -0.00011   0.00000   0.00662   0.00000  -3.01568
    D4       -2.96247  -0.00081   0.00000  -0.00086   0.00000  -2.96247
    D5       -0.84653  -0.00074   0.00000   0.00233   0.00000  -0.84653
    D6        1.19499  -0.00070   0.00000   0.00672   0.00000   1.19499
    D7        1.21121  -0.00027   0.00000   0.00129   0.00000   1.21121
    D8       -2.95603  -0.00020   0.00000   0.00448   0.00000  -2.95603
    D9       -0.91451  -0.00016   0.00000   0.00887   0.00000  -0.91451
   D10       -1.18547   0.00056   0.00000   0.00510   0.00000  -1.18547
   D11        0.95620   0.00042   0.00000  -0.00551   0.00000   0.95620
   D12        3.03219   0.00012   0.00000  -0.00121   0.00000   3.03219
   D13        2.97390   0.00033   0.00000   0.01182   0.00000   2.97390
   D14       -1.16761   0.00020   0.00000   0.00120   0.00000  -1.16761
   D15        0.90837  -0.00010   0.00000   0.00551   0.00000   0.90837
   D16        0.95806   0.00042   0.00000  -0.00382   0.00000   0.95806
   D17        3.09973   0.00029   0.00000  -0.01444   0.00000   3.09973
   D18       -1.10747  -0.00001   0.00000  -0.01013   0.00000  -1.10747
   D19       -0.83720   0.00051   0.00000  -0.02274   0.00000  -0.83720
   D20        2.36063  -0.00133   0.00000  -0.04350   0.00000   2.36063
   D21       -3.00141   0.00022   0.00000  -0.00016   0.00000  -3.00141
   D22        0.19642  -0.00162   0.00000  -0.02092   0.00000   0.19642
   D23        1.24178   0.00213   0.00000   0.00994   0.00000   1.24178
   D24       -1.84357   0.00029   0.00000  -0.01082   0.00000  -1.84357
   D25       -3.06362  -0.00177   0.00000  -0.01081   0.00000  -3.06362
   D26        0.02244  -0.00004   0.00000   0.00932   0.00000   0.02244
   D27        3.01289   0.00171   0.00000   0.03094   0.00000   3.01289
   D28       -0.06826  -0.00039   0.00000   0.00516   0.00000  -0.06826
   D29       -0.36967   0.00191   0.00000  -0.05213   0.00000  -0.36967
   D30        0.35800   0.00168   0.00000  -0.02436   0.00000   0.35800
   D31       -1.00892   0.00055   0.00000   0.01395   0.00000  -1.00892
   D32        1.09532   0.00010   0.00000   0.00228   0.00000   1.09532
   D33        3.13600  -0.00015   0.00000   0.00691   0.00000   3.13600
   D34       -3.09920   0.00041   0.00000   0.01191   0.00000  -3.09920
   D35       -0.99496  -0.00004   0.00000   0.00024   0.00000  -0.99496
   D36        1.04572  -0.00029   0.00000   0.00487   0.00000   1.04572
   D37        1.11153   0.00019   0.00000   0.01017   0.00000   1.11153
   D38       -3.06742  -0.00026   0.00000  -0.00150   0.00000  -3.06742
   D39       -1.02674  -0.00051   0.00000   0.00313   0.00000  -1.02674
   D40        2.11696  -0.00131   0.00000  -0.02302   0.00000   2.11696
   D41       -0.95129  -0.00098   0.00000  -0.01213   0.00000  -0.95129
   D42       -0.00597  -0.00036   0.00000   0.00576   0.00000  -0.00597
   D43       -3.07423  -0.00003   0.00000   0.01665   0.00000  -3.07423
   D44       -2.03865  -0.00001   0.00000  -0.02013   0.00000  -2.03865
   D45        1.17628   0.00032   0.00000  -0.00924   0.00000   1.17628
   D46       -3.04545  -0.00052   0.00000   0.01127   0.00000  -3.04545
   D47        0.13315  -0.00061   0.00000  -0.00683   0.00000   0.13315
   D48        0.03231  -0.00083   0.00000   0.00181   0.00000   0.03231
   D49       -3.07228  -0.00092   0.00000  -0.01629   0.00000  -3.07228
   D50        3.07077   0.00007   0.00000  -0.01652   0.00000   3.07077
   D51       -0.05493   0.00002   0.00000  -0.00474   0.00000  -0.05493
   D52       -0.01445   0.00032   0.00000  -0.00651   0.00000  -0.01445
   D53       -3.14015   0.00027   0.00000   0.00527   0.00000  -3.14015
   D54       -0.03870   0.00103   0.00000   0.00341   0.00000  -0.03870
   D55        3.11857  -0.00009   0.00000  -0.02359   0.00000   3.11857
   D56        3.06891   0.00116   0.00000   0.02049   0.00000   3.06891
   D57       -0.05701   0.00004   0.00000  -0.00652   0.00000  -0.05701
   D58       -0.00954   0.00033   0.00000   0.00908   0.00000  -0.00954
   D59        3.12611   0.00008   0.00000   0.01462   0.00000   3.12611
   D60        3.11605   0.00039   0.00000  -0.00273   0.00000   3.11605
   D61       -0.03148   0.00014   0.00000   0.00281   0.00000  -0.03148
   D62        0.02918  -0.00081   0.00000  -0.00727   0.00000   0.02918
   D63       -3.12889   0.00032   0.00000   0.02076   0.00000  -3.12889
   D64       -3.10636  -0.00056   0.00000  -0.01288   0.00000  -3.10636
   D65        0.01876   0.00058   0.00000   0.01515   0.00000   0.01876
   D66        2.87259  -0.00023   0.00000   0.03107   0.00000   2.87259
   D67        0.52088  -0.00016   0.00000   0.05071   0.00000   0.52088
   D68       -1.34742   0.00384   0.00000  -0.00138   0.00000  -1.34742
   D69       -0.24980  -0.00159   0.00000  -0.00207   0.00000  -0.24980
   D70       -2.60151  -0.00152   0.00000   0.01756   0.00000  -2.60151
   D71        1.81338   0.00249   0.00000  -0.03452   0.00000   1.81338
   D72       -0.64229  -0.00052   0.00000  -0.00046   0.00000  -0.64229
   D73       -2.76379  -0.00088   0.00000   0.00229   0.00000  -2.76379
   D74        1.49373  -0.00061   0.00000   0.00152   0.00000   1.49373
   D75        1.47345  -0.00061   0.00000  -0.00204   0.00000   1.47345
   D76       -0.64804  -0.00097   0.00000   0.00071   0.00000  -0.64804
   D77       -2.67372  -0.00070   0.00000  -0.00005   0.00000  -2.67372
   D78       -2.72213  -0.00082   0.00000  -0.00249   0.00000  -2.72213
   D79        1.43957  -0.00119   0.00000   0.00026   0.00000   1.43957
   D80       -0.58611  -0.00092   0.00000  -0.00051   0.00000  -0.58611
   D81       -0.56917  -0.00016   0.00000   0.00981   0.00000  -0.56917
   D82        2.54041  -0.00037   0.00000   0.00619   0.00000   2.54041
   D83        1.55241  -0.00005   0.00000  -0.00145   0.00000   1.55241
   D84       -1.62119  -0.00026   0.00000  -0.00507   0.00000  -1.62119
   D85       -2.71121   0.00032   0.00000   0.00829   0.00000  -2.71121
   D86        0.39837   0.00011   0.00000   0.00468   0.00000   0.39837
   D87        3.08501   0.00044   0.00000   0.01510   0.00000   3.08501
   D88       -0.05364  -0.00017   0.00000  -0.00227   0.00000  -0.05364
   D89       -0.02895   0.00057   0.00000   0.01724   0.00000  -0.02895
   D90        3.11558  -0.00003   0.00000  -0.00013   0.00000   3.11558
   D91       -3.09236  -0.00038   0.00000  -0.01300   0.00000  -3.09236
   D92        0.03627  -0.00005   0.00000  -0.00197   0.00000   0.03627
   D93        0.02450  -0.00056   0.00000  -0.01652   0.00000   0.02450
   D94       -3.13006  -0.00023   0.00000  -0.00549   0.00000  -3.13006
   D95        0.02305  -0.00035   0.00000  -0.01149   0.00000   0.02305
   D96       -2.86022  -0.00028   0.00000  -0.01835   0.00000  -2.86022
   D97       -3.12128   0.00021   0.00000   0.00466   0.00000  -3.12128
   D98        0.27863   0.00028   0.00000  -0.00219   0.00000   0.27863
   D99       -0.01106   0.00034   0.00000   0.00976   0.00000  -0.01106
   D100       3.12576   0.00021   0.00000   0.00743   0.00000   3.12576
   D101      -3.13967   0.00001   0.00000  -0.00128   0.00000  -3.13967
   D102      -0.00285  -0.00012   0.00000  -0.00362   0.00000  -0.00285
   D103      -0.00713   0.00002   0.00000   0.00129   0.00000  -0.00713
   D104       2.85767   0.00016   0.00000  -0.00209   0.00000   2.85767
   D105       3.13931   0.00015   0.00000   0.00364   0.00000   3.13931
   D106      -0.27908   0.00029   0.00000   0.00026   0.00000  -0.27908
   D107       0.92254  -0.00148   0.00000  -0.03074   0.00000   0.92254
   D108       3.10648   0.00131   0.00000  -0.02021   0.00000   3.10648
   D109      -1.18736   0.00038   0.00000   0.08300   0.00000  -1.18736
   D110      -1.90133  -0.00173   0.00000  -0.03519   0.00000  -1.90133
   D111       0.28261   0.00107   0.00000  -0.02466   0.00000   0.28261
   D112       2.27195   0.00013   0.00000   0.07854   0.00000   2.27195
   D113      -0.38772  -0.00142   0.00000   0.01856   0.00000  -0.38772
   D114       1.62962  -0.00187   0.00000   0.02051   0.00000   1.62962
   D115       0.61182  -0.00114   0.00000   0.02878   0.00000   0.61182
   D116      -1.45188   0.00353   0.00000  -0.07305   0.00000  -1.45188
   D117      -2.37166   0.00043   0.00000   0.02090   0.00000  -2.37166
   D118       1.79986  -0.00106   0.00000  -0.02344   0.00000   1.79986
   D119      -0.30256  -0.00397   0.00000  -0.07329   0.00000  -0.30256
   D120      -0.49265  -0.00151   0.00000   0.03838   0.00000  -0.49265
   D121      -2.60431  -0.00300   0.00000  -0.00596   0.00000  -2.60431
   D122       1.57645  -0.00591   0.00000  -0.05581   0.00000   1.57645
   D123       3.05044   0.00012   0.00000  -0.00400   0.00000   3.05044
   D124       1.01094   0.00075   0.00000   0.00082   0.00000   1.01094
   D125      -1.09547  -0.00176   0.00000  -0.00438   0.00000  -1.09547
   D126      -1.12540   0.00083   0.00000  -0.00145   0.00000  -1.12540
   D127       3.11829   0.00146   0.00000   0.00337   0.00000   3.11829
   D128       1.01189  -0.00105   0.00000  -0.00183   0.00000   1.01189
   D129       0.96179   0.00022   0.00000   0.00004   0.00000   0.96179
   D130      -1.07771   0.00085   0.00000   0.00485   0.00000  -1.07771
   D131       3.09907  -0.00167   0.00000  -0.00034   0.00000   3.09907
   D132      -0.94381  -0.00056   0.00000  -0.02221   0.00000  -0.94381
   D133      -3.01806   0.00025   0.00000  -0.02913   0.00000  -3.01806
   D134       1.16803   0.00044   0.00000  -0.03406   0.00000   1.16803
   D135       1.20325  -0.00090   0.00000  -0.00435   0.00000   1.20325
   D136      -0.87099  -0.00008   0.00000  -0.01127   0.00000  -0.87099
   D137      -2.96809   0.00010   0.00000  -0.01619   0.00000  -2.96809
   D138      -3.07701  -0.00083   0.00000   0.00257   0.00000  -3.07701
   D139       1.13193  -0.00001   0.00000  -0.00435   0.00000   1.13193
   D140      -0.96516   0.00017   0.00000  -0.00927   0.00000  -0.96516
   D141       1.31341  -0.00031   0.00000  -0.04442   0.00000   1.31341
   D142      -1.61157  -0.00487   0.00000  -0.07901   0.00000  -1.61157
   D143      -2.87353   0.00270   0.00000  -0.01416   0.00000  -2.87353
   D144       0.48467  -0.00186   0.00000  -0.04874   0.00000   0.48467
   D145      -0.80386   0.00189   0.00000  -0.00347   0.00000  -0.80386
   D146       2.55434  -0.00267   0.00000  -0.03806   0.00000   2.55434
   D147      -0.54300  -0.00691   0.00000   0.01732   0.00000  -0.54300
   D148       2.37998  -0.00117   0.00000   0.04312   0.00000   2.37998
   D149       2.78832   0.00278   0.00000   0.03780   0.00000   2.78832
   D150      -0.02973  -0.00086   0.00000  -0.03015   0.00000  -0.02973
   D151      -0.14499  -0.00148   0.00000   0.02936   0.00000  -0.14499
   D152      -2.96303  -0.00512   0.00000  -0.03860   0.00000  -2.96303
   D153      -0.35656  -0.00288   0.00000   0.01024   0.00000  -0.35656
   D154       1.61014  -0.00200   0.00000   0.01211   0.00000   1.61014
   D155      -2.37615  -0.00320   0.00000   0.01369   0.00000  -2.37615
         Item               Value     Threshold  Converged?
 Maximum Force            0.010867     0.000450     NO 
 RMS     Force            0.001995     0.000300     NO 
 Maximum Displacement     0.000009     0.001800     YES
 RMS     Displacement     0.000002     0.001200     YES
 Predicted change in Energy=-5.230537D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.344314    0.845709    0.810814
      2          6           0       -4.839725    0.921091   -0.643203
      3          6           0       -4.749170   -0.416506   -1.405175
      4          6           0       -3.322892   -0.861868   -1.664581
      5          8           0       -2.524754    0.092566   -2.168508
      6          8           0       -2.921576   -2.051504   -1.484648
      7          6           0       -1.391025    5.062588    1.493247
      8          6           0       -1.334126    4.572413    0.029661
      9          6           0       -0.433131    3.383981   -0.117957
     10          6           0       -0.661503    2.098551   -0.580078
     11          7           0        0.903883    3.385234    0.311881
     12          6           0        1.432454    2.138431    0.124989
     13          7           0        0.499060    1.321116   -0.395510
     14          6           0        5.814251    1.007596    1.690565
     15          6           0        6.086297   -0.094846    0.634395
     16          6           0        4.849059   -0.495364   -0.117465
     17          6           0        3.516691   -0.558740    0.265523
     18          7           0        4.853323   -0.872174   -1.468904
     19          6           0        3.566202   -1.115297   -1.869178
     20          7           0        2.724523   -0.928279   -0.839207
     21          1           0       -4.821994    0.012552    1.340438
     22          1           0       -4.599225    1.764325    1.350028
     23          1           0       -3.257904    0.701744    0.860138
     24          1           0       -5.886426    1.252544   -0.650377
     25          1           0       -4.263734    1.673508   -1.199702
     26          1           0       -5.273853   -1.212402   -0.867418
     27          1           0       -5.227716   -0.286366   -2.387924
     28          1           0       -1.732034    4.258686    2.154722
     29          1           0       -2.089316    5.904098    1.580454
     30          1           0       -0.416394    5.423559    1.856389
     31          1           0       -2.335925    4.293280   -0.316802
     32          1           0       -0.995366    5.395077   -0.618536
     33          1           0       -1.547088    1.697037   -1.049749
     34          1           0        1.388505    4.179964    0.709211
     35          1           0        2.448036    1.868208    0.358932
     36          1           0        5.068031    1.724983    1.324542
     37          1           0        5.456069    0.582580    2.635587
     38          1           0        6.732513    1.563538    1.904013
     39          1           0        6.508037   -0.979687    1.134927
     40          1           0        6.851596    0.246451   -0.077208
     41          1           0        3.093606   -0.364350    1.238021
     42          1           0        5.676152   -0.941128   -2.056846
     43          1           0        3.281967   -1.408292   -2.867462
     44          8           0       -0.494579   -1.118811   -2.396666
     45          1           0       -0.994713   -1.959325   -2.278011
     46          1           0       -1.486175   -0.347735   -2.413951
     47          6           0       -2.775548   -1.543784    3.322102
     48          1           0       -3.147761   -1.599636    2.294547
     49          1           0       -3.102743   -2.443998    3.854627
     50          1           0       -3.250702   -0.679848    3.800220
     51          6           0       -1.233435   -1.406635    3.361096
     52          1           0       -0.891052   -1.258606    4.398532
     53          1           0       -0.915176   -0.517196    2.806313
     54          6           0       -0.492721   -2.639203    2.747074
     55          1           0       -0.844870   -3.548986    3.242025
     56          1           0        0.586540   -2.561683    2.905535
     57          6           0       -0.766118   -2.706616    1.256696
     58          8           0       -0.208193   -1.919529    0.422620
     59          7           0       -1.807244   -3.451291    0.844682
     60          1           0       -2.203990   -3.277715   -0.076579
     61          1           0       -2.370980   -3.968953    1.506889
     62         30           0        0.667154   -0.684642   -0.885988
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1747261      0.1052277      0.0892345
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2949.7694255949 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73596.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.65D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.46585077     A.U. after    2 cycles
            NFock=  2  Conv=0.83D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73596.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001067923    0.004331242   -0.001811866
      3        6          -0.000612384    0.000296920    0.000632623
      4        6          -0.001241026    0.006935617   -0.007577549
      5        8          -0.008503821    0.002996552    0.002395807
      6        8          -0.000926657   -0.006954519    0.005544722
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.002775632    0.002291395   -0.003046720
      9        6           0.001067454   -0.003190646   -0.001939674
     10        6          -0.000483762    0.000123413    0.002234109
     11        7          -0.000676532   -0.000404113    0.000064159
     12        6          -0.001073395   -0.001053960    0.001397449
     13        7           0.001246299    0.003165366   -0.003480149
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.001989999   -0.002680557    0.001645307
     16        6          -0.002572132   -0.002060784    0.000130010
     17        6           0.002194341    0.001309061   -0.003239284
     18        7          -0.001607471    0.001135086    0.001038670
     19        6          -0.001984649   -0.001614534   -0.001318068
     20        7           0.001620880    0.000770557    0.001736789
     21        1          -0.000567404   -0.000639227    0.000859285
     22        1           0.001283490    0.001604115    0.001319295
     23        1           0.000918991   -0.000134674    0.000517701
     24        1          -0.000620244   -0.000409332   -0.000011056
     25        1          -0.001312477   -0.000256135    0.000450311
     26        1          -0.000715580   -0.000917051   -0.000781361
     27        1           0.000364239   -0.002150543    0.000659745
     28        1          -0.000165348    0.000525243    0.001404986
     29        1          -0.000171667   -0.000969284    0.000594977
     30        1          -0.000841871   -0.001341651   -0.001043395
     31        1           0.000846907    0.000165689    0.000732634
     32        1          -0.000594191   -0.000680040   -0.000115804
     33        1          -0.000814569   -0.001598345    0.000998741
     34        1           0.000391848   -0.000052651   -0.000038719
     35        1           0.000116038    0.000363816    0.000287277
     36        1           0.001242494    0.000423088    0.000430802
     37        1          -0.001108466    0.000150060   -0.000697752
     38        1           0.000510664   -0.000595402    0.001270329
     39        1           0.001181478    0.001344983   -0.000257333
     40        1          -0.001325354    0.000657022   -0.000045596
     41        1          -0.000279048   -0.000529184   -0.000353135
     42        1          -0.000485939    0.000082376    0.000018170
     43        1          -0.000081175    0.000157771   -0.000206707
     44        8           0.010141304    0.003064495    0.002677433
     45        1           0.003887085   -0.002206587   -0.002218281
     46        1           0.003290579   -0.004369227   -0.000846923
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000497581    0.000670857   -0.000191891
     49        1          -0.000596142   -0.001168234    0.001601621
     50        1          -0.000058996   -0.000001327    0.000306796
     51        6           0.000296570    0.000034754    0.000140278
     52        1          -0.000939299   -0.003637623   -0.002819845
     53        1          -0.000988758    0.003103129   -0.000738026
     54        6           0.003522423   -0.002011815    0.001343850
     55        1           0.000549725   -0.002412935    0.000447128
     56        1           0.001094058    0.001209005    0.000951189
     57        6          -0.018354835    0.010082452    0.000548384
     58        8           0.016154306    0.000755426    0.006959110
     59        7          -0.003841115   -0.005287632    0.002999456
     60        1          -0.001190413    0.002247761   -0.008766380
     61        1           0.002537785   -0.003058075    0.000178253
     62       30          -0.003658413   -0.003213232   -0.006030595
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.018354835 RMS     0.003001800

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011226022 RMS     0.001990376
 Search for a local minimum.
 Step number  25 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   18   19
 ITU=  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -6.28400   0.00000   0.00128   0.00236   0.00255
     Eigenvalues ---    0.00320   0.00348   0.00360   0.00407   0.00470
     Eigenvalues ---    0.00772   0.00819   0.00878   0.00897   0.01140
     Eigenvalues ---    0.01163   0.01421   0.01643   0.01677   0.01749
     Eigenvalues ---    0.01918   0.02116   0.02272   0.02323   0.02353
     Eigenvalues ---    0.02396   0.02429   0.02511   0.02561   0.02576
     Eigenvalues ---    0.02718   0.02726   0.03030   0.03194   0.03494
     Eigenvalues ---    0.03706   0.03858   0.03900   0.04027   0.04385
     Eigenvalues ---    0.04599   0.04695   0.04811   0.05037   0.05154
     Eigenvalues ---    0.05299   0.05355   0.05379   0.05404   0.05428
     Eigenvalues ---    0.05454   0.05511   0.05587   0.05599   0.05614
     Eigenvalues ---    0.05685   0.05822   0.06927   0.07327   0.07917
     Eigenvalues ---    0.08341   0.08433   0.08766   0.08869   0.09177
     Eigenvalues ---    0.09428   0.09517   0.10637   0.11486   0.12104
     Eigenvalues ---    0.12401   0.12639   0.12742   0.12852   0.12987
     Eigenvalues ---    0.13842   0.14714   0.15407   0.15650   0.15884
     Eigenvalues ---    0.15940   0.15982   0.15991   0.15995   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16004   0.16022   0.16024   0.16081
     Eigenvalues ---    0.16194   0.16380   0.16517   0.17048   0.18922
     Eigenvalues ---    0.20392   0.20605   0.21017   0.21631   0.22256
     Eigenvalues ---    0.22457   0.22807   0.22916   0.23136   0.23355
     Eigenvalues ---    0.23601   0.23980   0.24508   0.24782   0.25256
     Eigenvalues ---    0.25908   0.27799   0.28295   0.28441   0.28701
     Eigenvalues ---    0.28836   0.29510   0.29563   0.30782   0.32375
     Eigenvalues ---    0.32624   0.34299   0.35918   0.36844   0.37052
     Eigenvalues ---    0.37130   0.37171   0.37218   0.37225   0.37227
     Eigenvalues ---    0.37227   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37231   0.37232   0.37235
     Eigenvalues ---    0.37241   0.37250   0.37306   0.38192   0.40421
     Eigenvalues ---    0.43239   0.43668   0.46097   0.46872   0.47504
     Eigenvalues ---    0.47667   0.47686   0.47972   0.50468   0.50743
     Eigenvalues ---    0.51087   0.55216   0.58397   0.59686   0.60300
     Eigenvalues ---    0.61702   0.72333   0.78754   0.819591000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.28402684D+00 EMin=-6.28400478D+00
 I=     1 Eig=   -6.28D+00 Dot1=  7.06D-03
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  7.06D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  1.17D-03.
 Skip linear search -- no minimum in search direction.
 SLEqS3 Cycle:   194 Max:0.113929     RMS: 9004.12     Conv:0.872410E-01
 New curvilinear step failed, DQL= 6.98D+00 SP=-9.27D-02.
 ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   195 Max:0.665356E-01 RMS: 4502.06     Conv:0.436205E-01
 New curvilinear step failed, DQL= 7.00D+00 SP=-1.08D-01.
 ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 7.01D+00 SP=-1.00D-01.
 ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   180 Max:0.166839E-01 RMS: 1125.52     Conv:0.109051E-01
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.24D-01.
 ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   180 Max:0.833978E-02 RMS: 562.758     Conv:0.545256E-02
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.27D-01.
 ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   195 Max:0.415892E-02 RMS: 281.379     Conv:0.272628E-02
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.28D-01.
 ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   105 Max:0.586646E-02 RMS: 140.689     Conv:0.136314E-02
 Iteration  1 RMS(Cart)=  0.00125821 RMS(Int)=  0.00043464
 SLEqS3 Cycle:    45 Max:0.605972E-02 RMS: 25.2203     Conv:0.244359E-03
 Iteration  2 RMS(Cart)=  0.00043608 RMS(Int)=  0.00043189
 SLEqS3 Cycle:  1861 Max:0.121429E-02 RMS:0.117512E-03 Conv:0.600700E-04
 SLEqS3 Cycle:   105 Max:0.603145E-02 RMS: 6.19992     Conv:0.600700E-04
 Iteration  3 RMS(Cart)=  0.00001302 RMS(Int)=  0.00042892
 SLEqS3 Cycle:  1861 Max:0.169025E-02 RMS:0.175973E-03 Conv:0.527134E-06
 SLEqS3 Cycle:  1861 Max:0.169428E-02 RMS:0.175977E-03 Conv:0.527134E-06
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.03D-01.
 ITry= 7 IFail=1 DXMaxC= 1.09D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   105 Max:0.293323E-02 RMS: 70.3447     Conv:0.681570E-03
 Iteration  1 RMS(Cart)=  0.00062912 RMS(Int)=  0.00021732
 SLEqS3 Cycle:    30 Max:0.302978E-02 RMS: 12.6488     Conv:0.122554E-03
 Iteration  2 RMS(Cart)=  0.00021886 RMS(Int)=  0.00021594
 SLEqS3 Cycle:  1861 Max:0.179532E-03 RMS:0.173300E-04 Conv:0.305551E-04
 SLEqS3 Cycle:   105 Max:0.302543E-02 RMS: 3.15364     Conv:0.305551E-04
 Iteration  3 RMS(Cart)=  0.00000651 RMS(Int)=  0.00021446
 SLEqS3 Cycle:  1861 Max:0.302212E-02 RMS:0.450192E-03 Conv:0.237385E-06
 SLEqS3 Cycle:  1861 Max:0.104306E-02 RMS:0.934694E-04 Conv:0.237385E-06
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.03D-01.
 ITry= 8 IFail=1 DXMaxC= 5.46D-03 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   105 Max:0.146661E-02 RMS: 35.1724     Conv:0.340785E-03
 Iteration  1 RMS(Cart)=  0.00031456 RMS(Int)=  0.00010866
 SLEqS3 Cycle:    45 Max:0.150924E-02 RMS: 6.23220     Conv:0.603835E-04
 Iteration  2 RMS(Cart)=  0.00010899 RMS(Int)=  0.00010797
 SLEqS3 Cycle:  1861 Max:0.522406E-03 RMS:0.467742E-04 Conv:0.127861E-04
 SLEqS3 Cycle:   105 Max:0.151266E-02 RMS: 1.31968     Conv:0.127861E-04
 Iteration  3 RMS(Cart)=  0.00000326 RMS(Int)=  0.00010723
 SLEqS3 Cycle:  1861 Max:0.522617E-03 RMS:0.467929E-04 Conv:0.916575E-07
 SLEqS3 Cycle:  1861 Max:0.522215E-03 RMS:0.467921E-04 Conv:0.916575E-07
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.03D-01.
 ITry= 9 IFail=1 DXMaxC= 2.72D-03 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   105 Max:0.733307E-03 RMS: 17.5862     Conv:0.170393E-03
 Iteration  1 RMS(Cart)=  0.00015728 RMS(Int)=  0.00005433
 SLEqS3 Cycle:    30 Max:0.757431E-03 RMS: 3.17128     Conv:0.307264E-04
 Iteration  2 RMS(Cart)=  0.00005455 RMS(Int)=  0.00005399
 SLEqS3 Cycle:  1861 Max:0.261284E-03 RMS:0.233787E-04 Conv:0.756563E-05
 SLEqS3 Cycle:   105 Max:0.755000E-03 RMS:0.780861     Conv:0.756563E-05
 Iteration  3 RMS(Cart)=  0.00000163 RMS(Int)=  0.00005361
 SLEqS3 Cycle:  1861 Max:0.261459E-03 RMS:0.234014E-04 Conv:0.115465E-07
 SLEqS3 Cycle:  1861 Max:0.757466E-03 RMS:0.765874E-04 Conv:0.115465E-07
 New curvilinear step failed, DQL= 4.67D-05 SP=-4.78D-01.
 ITry=10 IFail=1 DXMaxC= 1.36D-03 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03264424 RMS(Int)=  0.38186152 XScale=  0.08549849
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00652885 RMS(Int)=  0.38231140 XScale=  0.08543085
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00130577 RMS(Int)=  0.38240969 XScale=  0.08541545
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00026115 RMS(Int)=  0.38242967 XScale=  0.08541230
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00005223 RMS(Int)=  0.38243369 XScale=  0.08541166
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00001045 RMS(Int)=  0.38243449 XScale=  0.08541154
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00000209 RMS(Int)=  0.38243465 XScale=  0.08541151
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00000042 RMS(Int)=  0.38160913 XScale=  0.08541151
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000008 RMS(Int)=  0.38071693 XScale=  0.08541158
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00000002 RMS(Int)=  0.03234983 XScale=************
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000183 RMS(Int)=  0.00000231 XScale=  5.09758514
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41442   0.00019   0.00000   0.00000   0.00000  -8.41442
    Y1        1.14107   0.00102   0.00000   0.00000   0.00000   1.14107
    Z1        1.49736  -0.00172   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00171   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114  -0.00173   0.00000   0.00000   0.00000   8.99114
    Z7        3.25689  -0.00209   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00078   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936  -0.00164   0.00000   0.00000   0.00000   1.10936
   Z14        4.16562   0.00052   0.00000   0.00000   0.00000   4.16561
   X47       -5.76902  -0.00340   0.00000   0.00000  -0.00001  -5.76903
   Y47       -3.52322  -0.00325   0.00000   0.00000   0.00000  -3.52322
   Z47        6.28750   0.00023   0.00000   0.00000   0.00000   6.28750
    R1        2.90630   0.00464   0.00000  -0.00678   0.00000   2.90630
    R2        2.07253   0.00114   0.00000  -0.00856   0.00000   2.07253
    R3        2.06973   0.00168   0.00000  -0.00241   0.00000   2.06973
    R4        2.07306   0.00097   0.00000   0.01343   0.00000   2.07306
    R5        2.91408   0.00464   0.00000   0.00796   0.00000   2.91408
    R6        2.07483   0.00046   0.00000  -0.00798   0.00000   2.07483
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   D62        0.02918  -0.00081   0.00000  -0.00724   0.00000   0.02918
   D63       -3.12889   0.00033   0.00000   0.02084   0.00000  -3.12889
   D64       -3.10636  -0.00056   0.00000  -0.01289   0.00000  -3.10636
   D65        0.01876   0.00058   0.00000   0.01520   0.00000   0.01876
   D66        2.87259  -0.00023   0.00000   0.03114   0.00000   2.87259
   D67        0.52088  -0.00016   0.00000   0.05075   0.00000   0.52088
   D68       -1.34742   0.00384   0.00000  -0.00136   0.00000  -1.34741
   D69       -0.24980  -0.00159   0.00000  -0.00207   0.00000  -0.24980
   D70       -2.60151  -0.00152   0.00000   0.01755   0.00000  -2.60151
   D71        1.81338   0.00248   0.00000  -0.03456   0.00000   1.81338
   D72       -0.64229  -0.00052   0.00000  -0.00047   0.00000  -0.64229
   D73       -2.76379  -0.00088   0.00000   0.00230   0.00000  -2.76379
   D74        1.49373  -0.00061   0.00000   0.00152   0.00000   1.49373
   D75        1.47345  -0.00061   0.00000  -0.00205   0.00000   1.47345
   D76       -0.64804  -0.00097   0.00000   0.00072   0.00000  -0.64804
   D77       -2.67372  -0.00070   0.00000  -0.00006   0.00000  -2.67372
   D78       -2.72213  -0.00083   0.00000  -0.00250   0.00000  -2.72213
   D79        1.43957  -0.00119   0.00000   0.00027   0.00000   1.43957
   D80       -0.58611  -0.00092   0.00000  -0.00051   0.00000  -0.58611
   D81       -0.56917  -0.00015   0.00000   0.00983   0.00000  -0.56917
   D82        2.54041  -0.00037   0.00000   0.00622   0.00000   2.54041
   D83        1.55241  -0.00005   0.00000  -0.00146   0.00000   1.55241
   D84       -1.62119  -0.00026   0.00000  -0.00507   0.00000  -1.62119
   D85       -2.71121   0.00032   0.00000   0.00831   0.00000  -2.71121
   D86        0.39837   0.00011   0.00000   0.00469   0.00000   0.39837
   D87        3.08501   0.00044   0.00000   0.01511   0.00000   3.08501
   D88       -0.05364  -0.00017   0.00000  -0.00227   0.00000  -0.05364
   D89       -0.02895   0.00057   0.00000   0.01725   0.00000  -0.02895
   D90        3.11558  -0.00003   0.00000  -0.00014   0.00000   3.11558
   D91       -3.09236  -0.00038   0.00000  -0.01302   0.00000  -3.09236
   D92        0.03627  -0.00005   0.00000  -0.00198   0.00000   0.03627
   D93        0.02450  -0.00056   0.00000  -0.01653   0.00000   0.02450
   D94       -3.13006  -0.00023   0.00000  -0.00549   0.00000  -3.13006
   D95        0.02305  -0.00035   0.00000  -0.01150   0.00000   0.02305
   D96       -2.86022  -0.00028   0.00000  -0.01838   0.00000  -2.86022
   D97       -3.12128   0.00021   0.00000   0.00467   0.00000  -3.12128
   D98        0.27863   0.00028   0.00000  -0.00221   0.00000   0.27863
   D99       -0.01106   0.00034   0.00000   0.00978   0.00000  -0.01106
   D100       3.12576   0.00021   0.00000   0.00744   0.00000   3.12576
   D101      -3.13967   0.00001   0.00000  -0.00129   0.00000  -3.13967
   D102      -0.00285  -0.00012   0.00000  -0.00362   0.00000  -0.00285
   D103      -0.00713   0.00002   0.00000   0.00129   0.00000  -0.00713
   D104       2.85767   0.00016   0.00000  -0.00209   0.00000   2.85767
   D105       3.13931   0.00015   0.00000   0.00364   0.00000   3.13931
   D106      -0.27908   0.00029   0.00000   0.00027   0.00000  -0.27908
   D107       0.92254  -0.00148   0.00000  -0.03082   0.00000   0.92254
   D108       3.10648   0.00132   0.00000  -0.02019   0.00000   3.10648
   D109      -1.18736   0.00039   0.00000   0.08318   0.00000  -1.18736
   D110      -1.90133  -0.00173   0.00000  -0.03529   0.00000  -1.90134
   D111       0.28261   0.00107   0.00000  -0.02466   0.00000   0.28261
   D112       2.27195   0.00014   0.00000   0.07871   0.00000   2.27195
   D113      -0.38772  -0.00142   0.00000   0.01857   0.00000  -0.38772
   D114       1.62962  -0.00187   0.00000   0.02053   0.00000   1.62962
   D115       0.61182  -0.00114   0.00000   0.02879   0.00000   0.61182
   D116      -1.45188   0.00352   0.00000  -0.07312   0.00000  -1.45188
   D117      -2.37166   0.00044   0.00000   0.02096   0.00000  -2.37166
   D118       1.79986  -0.00106   0.00000  -0.02352   0.00000   1.79986
   D119      -0.30256  -0.00398   0.00000  -0.07348   0.00000  -0.30256
   D120      -0.49265  -0.00151   0.00000   0.03845   0.00000  -0.49265
   D121      -2.60431  -0.00301   0.00000  -0.00603   0.00000  -2.60431
   D122       1.57645  -0.00593   0.00000  -0.05599   0.00000   1.57645
   D123       3.05044   0.00012   0.00000  -0.00402   0.00000   3.05044
   D124       1.01094   0.00075   0.00000   0.00082   0.00000   1.01094
   D125      -1.09547  -0.00176   0.00000  -0.00437   0.00000  -1.09547
   D126      -1.12540   0.00083   0.00000  -0.00147   0.00000  -1.12540
   D127       3.11829   0.00146   0.00000   0.00337   0.00000   3.11829
   D128       1.01189  -0.00105   0.00000  -0.00182   0.00000   1.01189
   D129       0.96179   0.00022   0.00000   0.00002   0.00000   0.96179
   D130      -1.07771   0.00085   0.00000   0.00486   0.00000  -1.07771
   D131       3.09907  -0.00167   0.00000  -0.00033   0.00000   3.09907
   D132      -0.94381  -0.00057   0.00000  -0.02226   0.00000  -0.94381
   D133      -3.01806   0.00025   0.00000  -0.02920   0.00000  -3.01806
   D134       1.16803   0.00044   0.00000  -0.03410   0.00000   1.16803
   D135       1.20325  -0.00090   0.00000  -0.00435   0.00000   1.20325
   D136      -0.87099  -0.00009   0.00000  -0.01128   0.00000  -0.87099
   D137      -2.96809   0.00010   0.00000  -0.01618   0.00000  -2.96809
   D138      -3.07701  -0.00083   0.00000   0.00255   0.00000  -3.07701
   D139       1.13193  -0.00002   0.00000  -0.00438   0.00000   1.13193
   D140      -0.96516   0.00017   0.00000  -0.00928   0.00000  -0.96516
   D141       1.31341  -0.00032   0.00000  -0.04463   0.00000   1.31341
   D142      -1.61157  -0.00488   0.00000  -0.07916   0.00000  -1.61157
   D143      -2.87353   0.00269   0.00000  -0.01427   0.00000  -2.87353
   D144       0.48467  -0.00187   0.00000  -0.04879   0.00000   0.48467
   D145      -0.80386   0.00188   0.00000  -0.00356   0.00000  -0.80386
   D146       2.55434  -0.00267   0.00000  -0.03809   0.00000   2.55434
   D147      -0.54300  -0.00692   0.00000   0.01727   0.00000  -0.54300
   D148       2.37998  -0.00118   0.00000   0.04301   0.00000   2.37998
   D149       2.78832   0.00278   0.00000   0.03776   0.00000   2.78832
   D150      -0.02973  -0.00086   0.00000  -0.03021   0.00000  -0.02973
   D151      -0.14499  -0.00147   0.00000   0.02942   0.00000  -0.14499
   D152      -2.96303  -0.00512   0.00000  -0.03855   0.00000  -2.96303
   D153      -0.35656  -0.00289   0.00000   0.01020   0.00000  -0.35656
   D154       1.61014  -0.00200   0.00000   0.01204   0.00000   1.61014
   D155      -2.37615  -0.00321   0.00000   0.01364   0.00000  -2.37615
         Item               Value     Threshold  Converged?
 Maximum Force            0.010874     0.000450     NO 
 RMS     Force            0.001996     0.000300     NO 
 Maximum Displacement     0.000007     0.001800     YES
 RMS     Displacement     0.000002     0.001200     YES
 Predicted change in Energy=-4.453456D-09
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.344311    0.845710    0.810812
      2          6           0       -4.839722    0.921092   -0.643205
      3          6           0       -4.749169   -0.416506   -1.405177
      4          6           0       -3.322891   -0.861869   -1.664582
      5          8           0       -2.524753    0.092565   -2.168509
      6          8           0       -2.921576   -2.051505   -1.484648
      7          6           0       -1.391023    5.062590    1.493244
      8          6           0       -1.334123    4.572414    0.029659
      9          6           0       -0.433129    3.383981   -0.117958
     10          6           0       -0.661502    2.098551   -0.580080
     11          7           0        0.903884    3.385234    0.311879
     12          6           0        1.432455    2.138430    0.124988
     13          7           0        0.499061    1.321115   -0.395510
     14          6           0        5.814253    1.007596    1.690563
     15          6           0        6.086297   -0.094848    0.634395
     16          6           0        4.849059   -0.495366   -0.117465
     17          6           0        3.516691   -0.558741    0.265524
     18          7           0        4.853323   -0.872177   -1.468903
     19          6           0        3.566202   -1.115300   -1.869177
     20          7           0        2.724522   -0.928281   -0.839206
     21          1           0       -4.821992    0.012554    1.340436
     22          1           0       -4.599220    1.764326    1.350025
     23          1           0       -3.257901    0.701744    0.860135
     24          1           0       -5.886423    1.252546   -0.650380
     25          1           0       -4.263731    1.673507   -1.199705
     26          1           0       -5.273853   -1.212400   -0.867419
     27          1           0       -5.227715   -0.286366   -2.387926
     28          1           0       -1.732032    4.258688    2.154720
     29          1           0       -2.089312    5.904100    1.580451
     30          1           0       -0.416391    5.423560    1.856387
     31          1           0       -2.335922    4.293282   -0.316804
     32          1           0       -0.995363    5.395078   -0.618539
     33          1           0       -1.547087    1.697037   -1.049750
     34          1           0        1.388507    4.179963    0.709209
     35          1           0        2.448036    1.868206    0.358932
     36          1           0        5.068032    1.724983    1.324540
     37          1           0        5.456070    0.582581    2.635586
     38          1           0        6.732515    1.563538    1.904010
     39          1           0        6.508038   -0.979689    1.134928
     40          1           0        6.851596    0.246448   -0.077209
     41          1           0        3.093606   -0.364350    1.238022
     42          1           0        5.676151   -0.941132   -2.056845
     43          1           0        3.281967   -1.408295   -2.867460
     44          8           0       -0.494578   -1.118814   -2.396666
     45          1           0       -0.994713   -1.959327   -2.278009
     46          1           0       -1.486174   -0.347737   -2.413951
     47          6           0       -2.775552   -1.543779    3.322102
     48          1           0       -3.147765   -1.599631    2.294547
     49          1           0       -3.102748   -2.443992    3.854627
     50          1           0       -3.250706   -0.679841    3.800219
     51          6           0       -1.233439   -1.406631    3.361097
     52          1           0       -0.891057   -1.258601    4.398533
     53          1           0       -0.915179   -0.517192    2.806313
     54          6           0       -0.492725   -2.639199    2.747077
     55          1           0       -0.844875   -3.548982    3.242028
     56          1           0        0.586535   -2.561680    2.905538
     57          6           0       -0.766121   -2.706614    1.256698
     58          8           0       -0.208195   -1.919528    0.422622
     59          7           0       -1.807247   -3.451289    0.844685
     60          1           0       -2.203992   -3.277714   -0.076577
     61          1           0       -2.370984   -3.968950    1.506892
     62         30           0        0.667154   -0.684643   -0.885987
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1747261      0.1052277      0.0892345
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2949.7695409503 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73596.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.65D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.46585075     A.U. after    1 cycles
            NFock=  1  Conv=0.88D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73596.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001068019    0.004331233   -0.001811783
      3        6          -0.000612445    0.000297029    0.000632600
      4        6          -0.001241108    0.006934588   -0.007577324
      5        8          -0.008503575    0.002996942    0.002395651
      6        8          -0.000926754   -0.006954099    0.005544640
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.002775639    0.002291404   -0.003046672
      9        6           0.001067465   -0.003190608   -0.001939669
     10        6          -0.000483729    0.000123460    0.002234155
     11        7          -0.000676528   -0.000404138    0.000064157
     12        6          -0.001073399   -0.001053935    0.001397455
     13        7           0.001246348    0.003165331   -0.003480145
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.001990002   -0.002680557    0.001645321
     16        6          -0.002572163   -0.002060785    0.000130040
     17        6           0.002194390    0.001309062   -0.003239320
     18        7          -0.001607468    0.001135087    0.001038659
     19        6          -0.001984679   -0.001614548   -0.001318100
     20        7           0.001620886    0.000770557    0.001736808
     21        1          -0.000567401   -0.000639210    0.000859273
     22        1           0.001283492    0.001604126    0.001319302
     23        1           0.000919011   -0.000134671    0.000517694
     24        1          -0.000620250   -0.000409325   -0.000011043
     25        1          -0.001312445   -0.000256112    0.000450278
     26        1          -0.000715552   -0.000917015   -0.000781364
     27        1           0.000364248   -0.002150520    0.000659714
     28        1          -0.000165351    0.000525235    0.001404988
     29        1          -0.000171672   -0.000969281    0.000594973
     30        1          -0.000841871   -0.001341650   -0.001043397
     31        1           0.000846885    0.000165680    0.000732625
     32        1          -0.000594187   -0.000680036   -0.000115809
     33        1          -0.000814635   -0.001598394    0.000998687
     34        1           0.000391843   -0.000052651   -0.000038722
     35        1           0.000116033    0.000363814    0.000287271
     36        1           0.001242494    0.000423090    0.000430799
     37        1          -0.001108468    0.000150060   -0.000697751
     38        1           0.000510665   -0.000595400    0.001270331
     39        1           0.001181477    0.001344985   -0.000257330
     40        1          -0.001325354    0.000657020   -0.000045601
     41        1          -0.000279046   -0.000529190   -0.000353136
     42        1          -0.000485937    0.000082377    0.000018172
     43        1          -0.000081178    0.000157772   -0.000206707
     44        8           0.010141252    0.003064494    0.002677425
     45        1           0.003887079   -0.002206543   -0.002218278
     46        1           0.003290683   -0.004369265   -0.000846922
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000497567    0.000670851   -0.000191868
     49        1          -0.000596135   -0.001168225    0.001601620
     50        1          -0.000058987   -0.000001323    0.000306797
     51        6           0.000296546    0.000034736    0.000140261
     52        1          -0.000939290   -0.003637621   -0.002819846
     53        1          -0.000988756    0.003103137   -0.000738028
     54        6           0.003522400   -0.002011786    0.001343852
     55        1           0.000549736   -0.002412930    0.000447119
     56        1           0.001094056    0.001209012    0.000951202
     57        6          -0.018354898    0.010082450    0.000548317
     58        8           0.016154284    0.000755388    0.006959173
     59        7          -0.003841135   -0.005287605    0.002999433
     60        1          -0.001190383    0.002247750   -0.008766329
     61        1           0.002537818   -0.003058055    0.000178247
     62       30          -0.003658425   -0.003213223   -0.006030574
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.018354898 RMS     0.003001776

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011220649 RMS     0.001989697
 Search for a local minimum.
 Step number  26 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   18   19
 ITU=  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 SLEqS3 Cycle:  1861 Max:0.478460E-01 RMS:0.565495E-02 Conv:0.116308E-06
 SLEqS3 Cycle:  1861 Max:0.478460E-01 RMS:0.565495E-02 Conv:0.116308E-06
 Iteration  1 RMS(Cart)=  0.03054020 RMS(Int)=  0.00548879
 SLEqS3 Cycle:    45 Max:0.506781E-01 RMS: 313.110     Conv:0.303378E-02
 Iteration  2 RMS(Cart)=  0.00703030 RMS(Int)=  0.00532823
 SLEqS3 Cycle:  1861 Max:0.100726E-01 RMS:0.114163E-02 Conv:0.414046E-03
 SLEqS3 Cycle:   105 Max:0.501212E-01 RMS: 42.7335     Conv:0.414046E-03
 Iteration  3 RMS(Cart)=  0.00015748 RMS(Int)=  0.00529171
 SLEqS3 Cycle:  1861 Max:0.200974E-01 RMS:0.232264E-02 Conv:0.380079E-05
 SLEqS3 Cycle:  1861 Max:0.243322E-01 RMS:0.238728E-02 Conv:0.380079E-05
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.05D-01.
 ITry= 1 IFail=1 DXMaxC= 2.81D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.430614E-01 RMS:0.508945E-02 Conv:0.104677E-06
 SLEqS3 Cycle:  1861 Max:0.430614E-01 RMS:0.508945E-02 Conv:0.104677E-06
 Iteration  1 RMS(Cart)=  0.02752907 RMS(Int)=  0.00493847
 SLEqS3 Cycle:  1861 Max:0.130606E-01 RMS:0.163888E-02 Conv:0.865591E-03
 SLEqS3 Cycle:   105 Max:0.424516E-01 RMS: 89.3362     Conv:0.865591E-03
 Iteration  2 RMS(Cart)=  0.00013667 RMS(Int)=  0.00490077
 SLEqS3 Cycle:  1861 Max:0.179364E-01 RMS:0.209897E-02 Conv:0.160081E-05
 SLEqS3 Cycle:  1861 Max:0.448708E-01 RMS:0.531462E-02 Conv:0.160081E-05
 Iteration  3 RMS(Cart)=  0.00429301 RMS(Int)=  0.00479794
 SLEqS3 Cycle:  1861 Max:0.179542E-01 RMS:0.209845E-02 Conv:0.818792E-04
 SLEqS3 Cycle:  1861 Max:0.180002E-01 RMS:0.209516E-02 Conv:0.818792E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-9.00D-02.
 ITry= 2 IFail=1 DXMaxC= 2.39D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.382767E-01 RMS:0.452402E-02 Conv:0.930466E-07
 SLEqS3 Cycle:  1861 Max:0.382767E-01 RMS:0.452402E-02 Conv:0.930466E-07
 Iteration  1 RMS(Cart)=  0.02450578 RMS(Int)=  0.00438885
 New curvilinear step failed, DQL= 7.01D+00 SP=-1.02D-01.
 ITry= 3 IFail=1 DXMaxC= 1.84D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.334920E-01 RMS:0.395850E-02 Conv:0.814157E-07
 SLEqS3 Cycle:  1861 Max:0.334920E-01 RMS:0.395850E-02 Conv:0.814157E-07
 Iteration  1 RMS(Cart)=  0.02142072 RMS(Int)=  0.00384694
 Iteration  2 RMS(Cart)=  0.00308263 RMS(Int)=  0.00371876
 SLEqS3 Cycle:    30 Max:0.341531E-01 RMS: 13.2391     Conv:0.128271E-03
 Iteration  3 RMS(Cart)=  0.00030098 RMS(Int)=  0.00373008
 SLEqS3 Cycle:  1861 Max:0.137970E-01 RMS:0.164603E-02 Conv:0.158650E-04
 SLEqS3 Cycle:  1861 Max:0.139267E-01 RMS:0.163616E-02 Conv:0.158650E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-8.81D-02.
 ITry= 4 IFail=1 DXMaxC= 1.82D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.287075E-01 RMS:0.339302E-02 Conv:0.697849E-07
 SLEqS3 Cycle:  1861 Max:0.287075E-01 RMS:0.339302E-02 Conv:0.697849E-07
 Iteration  1 RMS(Cart)=  0.01843130 RMS(Int)=  0.00329056
 SLEqS3 Cycle:    45 Max:0.303860E-01 RMS: 55.2555     Conv:0.535376E-03
 Iteration  2 RMS(Cart)=  0.00401676 RMS(Int)=  0.00320071
 SLEqS3 Cycle:  1861 Max:0.117966E-01 RMS:0.141158E-02 Conv:0.240014E-04
 SLEqS3 Cycle:  1861 Max:0.152449E-01 RMS:0.149380E-02 Conv:0.240014E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.05D-01.
 ITry= 5 IFail=1 DXMaxC= 1.68D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.239230E-01 RMS:0.282751E-02 Conv:0.581541E-07
 SLEqS3 Cycle:  1861 Max:0.239230E-01 RMS:0.282751E-02 Conv:0.581541E-07
 Iteration  1 RMS(Cart)=  0.01537945 RMS(Int)=  0.00274194
 SLEqS3 Cycle:  1861 Max:0.129064E-01 RMS:0.126614E-02 Conv:0.321555E-03
 SLEqS3 Cycle:   105 Max:0.236381E-01 RMS: 33.1875     Conv:0.321555E-03
 Iteration  2 RMS(Cart)=  0.00007362 RMS(Int)=  0.00272180
 SLEqS3 Cycle:  1861 Max:0.234449E-01 RMS:0.366459E-02 Conv:0.748455E-06
 SLEqS3 Cycle:  1861 Max:0.241268E-01 RMS:0.321016E-02 Conv:0.748455E-06
 Iteration  3 RMS(Cart)=  0.00067738 RMS(Int)=  0.00269870
 SLEqS3 Cycle:  1861 Max:0.988578E-02 RMS:0.117361E-02 Conv:0.164500E-04
 SLEqS3 Cycle:  1861 Max:0.988521E-02 RMS:0.117343E-02 Conv:0.164500E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-9.02D-02.
 ITry= 6 IFail=1 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.191402E-01 RMS:0.226201E-02 Conv:0.465233E-07
 SLEqS3 Cycle:  1861 Max:0.191402E-01 RMS:0.226201E-02 Conv:0.465233E-07
 Iteration  1 RMS(Cart)=  0.01232230 RMS(Int)=  0.00219344
 SLEqS3 Cycle:    45 Max:0.202751E-01 RMS: 266.876     Conv:0.258579E-02
 Iteration  2 RMS(Cart)=  0.00263330 RMS(Int)=  0.00213501
 SLEqS3 Cycle:  1861 Max:0.705842E-02 RMS:0.904055E-03 Conv:0.352407E-03
 SLEqS3 Cycle:   105 Max:0.200060E-01 RMS: 36.3717     Conv:0.352407E-03
 New curvilinear step failed, DQL= 1.77D-03 SP=-3.24D-02.
 ITry= 7 IFail=1 DXMaxC= 1.12D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.143538E-01 RMS:0.169651E-02 Conv:0.348925E-07
 SLEqS3 Cycle:  1861 Max:0.143538E-01 RMS:0.169651E-02 Conv:0.348925E-07
 Iteration  1 RMS(Cart)=  0.00925000 RMS(Int)=  0.00164521
 SLEqS3 Cycle:    45 Max:0.151922E-01 RMS: 13.1191     Conv:0.127111E-03
 Iteration  2 RMS(Cart)=  0.00194437 RMS(Int)=  0.00160172
 SLEqS3 Cycle:  1861 Max:0.587071E-02 RMS:0.708178E-03 Conv:0.759260E-06
 SLEqS3 Cycle:  1861 Max:0.591587E-02 RMS:0.705815E-03 Conv:0.759260E-06
 New curvilinear step failed, DQL= 7.02D+00 SP=-9.62D-02.
 ITry= 8 IFail=1 DXMaxC= 8.39D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.956917E-02 RMS:0.113101E-02 Conv:0.232616E-07
 SLEqS3 Cycle:  1861 Max:0.956917E-02 RMS:0.113101E-02 Conv:0.232616E-07
 Iteration  1 RMS(Cart)=  0.00617352 RMS(Int)=  0.00109692
 SLEqS3 Cycle:  1861 Max:0.344165E-02 RMS:0.454190E-03 Conv:0.173919E-03
 SLEqS3 Cycle:   105 Max:0.944675E-02 RMS: 17.9501     Conv:0.173919E-03
 Iteration  2 RMS(Cart)=  0.00002999 RMS(Int)=  0.00108875
 SLEqS3 Cycle:  1861 Max:0.980732E-02 RMS:0.121498E-02 Conv:0.121651E-05
 SLEqS3 Cycle:  1861 Max:0.392208E-02 RMS:0.471989E-03 Conv:0.121651E-05
 New curvilinear step failed, DQL= 7.02D+00 SP=-9.15D-02.
 ITry= 9 IFail=1 DXMaxC= 4.64D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.478459E-02 RMS:0.565503E-03 Conv:0.116308E-07
 SLEqS3 Cycle:  1861 Max:0.478459E-02 RMS:0.565503E-03 Conv:0.116308E-07
 Iteration  1 RMS(Cart)=  0.00309000 RMS(Int)=  0.00054855
 SLEqS3 Cycle:  1861 Max:0.260499E-02 RMS:0.254077E-03 Conv:0.299586E-04
 SLEqS3 Cycle:  1861 Max:0.195730E-02 RMS:0.236435E-03 Conv:0.299586E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-9.09D-02.
 ITry=10 IFail=1 DXMaxC= 2.32D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01467520 RMS(Int)=  0.37919005 XScale=  0.02382478
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00293504 RMS(Int)=  0.37950024 XScale=  0.02380701
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00058701 RMS(Int)=  0.37956281 XScale=  0.02380342
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00011740 RMS(Int)=  0.37957541 XScale=  0.02380270
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00002348 RMS(Int)=  0.37885927 XScale=  0.02380256
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00000470 RMS(Int)=  0.37957841 XScale=  0.02380253
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00000094 RMS(Int)=  0.38040855 XScale=  0.02380252
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00000019 RMS(Int)=  0.00901524 XScale=************
 RedQX1 iteration     8 Try  2 RMS(Cart)=  0.00000019 RMS(Int)=  0.37885971 XScale=  0.02380253
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000019 RMS(Int)=  0.37885988 XScale=  0.02380252
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00000004 RMS(Int)=  0.00901524 XScale=************
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000148 RMS(Int)=  0.00000187 XScale=  5.09331555
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41442   0.00019   0.00000   0.00000   0.00000  -8.41441
    Y1        1.14107   0.00102   0.00000   0.00000   0.00000   1.14107
    Z1        1.49735  -0.00172   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00171   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114  -0.00174   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690  -0.00209   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00078   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936  -0.00164   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561   0.00053   0.00000   0.00000   0.00000   4.16561
   X47       -5.76903  -0.00340   0.00000   0.00000  -0.00001  -5.76903
   Y47       -3.52322  -0.00324   0.00000   0.00000   0.00000  -3.52322
   Z47        6.28750   0.00022   0.00000   0.00000   0.00000   6.28750
    R1        2.90630   0.00464   0.00000   0.02141   0.00000   2.90630
    R2        2.07253   0.00114   0.00000   0.00522   0.00000   2.07253
    R3        2.06973   0.00168   0.00000   0.00771   0.00000   2.06973
    R4        2.07306   0.00097   0.00000   0.00448   0.00000   2.07306
    R5        2.91408   0.00464   0.00000   0.02119   0.00000   2.91408
    R6        2.07483   0.00046   0.00000   0.00211   0.00000   2.07483
    R7        2.07663  -0.00112   0.00000  -0.00515   0.00000   2.07663
    R8        2.86585   0.00304   0.00000   0.01396   0.00000   2.86585
    R9        2.06830   0.00069   0.00000   0.00316   0.00000   2.06830
   R10        2.08019  -0.00105   0.00000  -0.00484   0.00000   2.08019
   R11        2.53668   0.00006   0.00000   0.00055   0.00000   2.53668
   R12        2.39680   0.00756   0.00000   0.03464   0.00000   2.39680
   R13        2.18159   0.01077   0.00000   0.04978   0.00000   2.18159
   R14        3.94166   0.00381   0.00000   0.01724   0.00000   3.94166
   R15        2.91875   0.00312   0.00000   0.01446   0.00000   2.91875
   R16        2.07017   0.00047   0.00000   0.00216   0.00000   2.07017
   R17        2.07298  -0.00061   0.00000  -0.00279   0.00000   2.07298
   R18        2.08048  -0.00154   0.00000  -0.00711   0.00000   2.08048
   R19        2.83204   0.00135   0.00000   0.00648   0.00000   2.83204
   R20        2.07143  -0.00107   0.00000  -0.00493   0.00000   2.07143
   R21        2.08015  -0.00066   0.00000  -0.00302   0.00000   2.08015
   R22        2.61714  -0.00117   0.00000  -0.00526   0.00000   2.61714
   R23        2.65395  -0.00023   0.00000  -0.00101   0.00000   2.65395
   R24        2.66269  -0.00141   0.00000  -0.00639   0.00000   2.66269
   R25        2.04061   0.00073   0.00000   0.00334   0.00000   2.04061
   R26        2.58336  -0.00089   0.00000  -0.00395   0.00000   2.58336
   R27        1.91257   0.00013   0.00000   0.00058   0.00000   1.91257
   R28        2.54247  -0.00093   0.00000  -0.00423   0.00000   2.54247
   R29        2.03456   0.00008   0.00000   0.00039   0.00000   2.03456
   R30        3.91492  -0.00084   0.00000  -0.00362   0.00000   3.91492
   R31        2.93053   0.00149   0.00000   0.00676   0.00000   2.93053
   R32        2.07480  -0.00068   0.00000  -0.00312   0.00000   2.07480
   R33        2.07182  -0.00022   0.00000  -0.00103   0.00000   2.07182
   R34        2.06822   0.00045   0.00000   0.00208   0.00000   2.06822
   R35        2.83866   0.00260   0.00000   0.01179   0.00000   2.83866
   R36        2.07985  -0.00081   0.00000  -0.00372   0.00000   2.07985
   R37        2.07745  -0.00074   0.00000  -0.00340   0.00000   2.07745
   R38        2.62250  -0.00292   0.00000  -0.01369   0.00000   2.62250
   R39        2.65127   0.00027   0.00000   0.00131   0.00000   2.65127
   R40        2.66211  -0.00209   0.00000  -0.00982   0.00000   2.66211
   R41        2.03752  -0.00028   0.00000  -0.00128   0.00000   2.03752
   R42        2.58831   0.00036   0.00000   0.00175   0.00000   2.58831
   R43        1.91551  -0.00042   0.00000  -0.00195   0.00000   1.91551
   R44        2.53832  -0.00151   0.00000  -0.00691   0.00000   2.53832
   R45        2.03811   0.00017   0.00000   0.00080   0.00000   2.03811
   R46        3.91603  -0.00152   0.00000  -0.00711   0.00000   3.91603
   R47        1.86181   0.00170   0.00000   0.00780   0.00000   1.86181
   R48        2.37394   0.00479   0.00000   0.02217   0.00000   2.37394
   R49        3.69357  -0.00518   0.00000  -0.02382   0.00000   3.69357
   R50        2.06796   0.00031   0.00000   0.00143   0.00000   2.06796
   R51        2.07097   0.00189   0.00000   0.00869   0.00000   2.07097
   R52        2.07074   0.00016   0.00000   0.00072   0.00000   2.07074
   R53        2.92660  -0.00255   0.00000  -0.01206   0.00000   2.92660
   R54        2.08334  -0.00335   0.00000  -0.01539   0.00000   2.08334
   R55        2.07024   0.00256   0.00000   0.01179   0.00000   2.07024
   R56        2.95481   0.00073   0.00000   0.00329   0.00000   2.95481
   R57        2.06724   0.00201   0.00000   0.00923   0.00000   2.06724
   R58        2.06657   0.00132   0.00000   0.00608   0.00000   2.06657
   R59        2.86624   0.00154   0.00000   0.00699   0.00000   2.86624
   R60        2.41003   0.00275   0.00000   0.01231   0.00000   2.41003
   R61        2.54113   0.00717   0.00000   0.03300   0.00000   2.54113
   R62        3.78117  -0.00119   0.00000  -0.00582   0.00000   3.78117
   R63        1.92368   0.00891   0.00000   0.04099   0.00000   1.92368
   R64        1.91254   0.00017   0.00000   0.00079   0.00000   1.91254
    A1        1.93210   0.00037   0.00000   0.00170   0.00000   1.93210
    A2        1.92769   0.00122   0.00000   0.00561   0.00000   1.92769
    A3        1.94760   0.00012   0.00000   0.00055   0.00000   1.94760
    A4        1.87343  -0.00033   0.00000  -0.00153   0.00000   1.87343
    A5        1.88592  -0.00030   0.00000  -0.00140   0.00000   1.88592
    A6        1.89486  -0.00115   0.00000  -0.00528   0.00000   1.89486
    A7        1.98857  -0.00036   0.00000  -0.00204   0.00000   1.98857
    A8        1.90505   0.00033   0.00000   0.00160   0.00000   1.90505
    A9        1.92143   0.00003   0.00000   0.00026   0.00000   1.92143
   A10        1.89084   0.00006   0.00000   0.00039   0.00000   1.89084
   A11        1.88904   0.00010   0.00000   0.00056   0.00000   1.88904
   A12        1.86469  -0.00015   0.00000  -0.00073   0.00000   1.86469
   A13        1.97630   0.00183   0.00000   0.00837   0.00000   1.97629
   A14        1.93888  -0.00017   0.00000  -0.00094   0.00000   1.93888
   A15        1.88921   0.00102   0.00000   0.00487   0.00000   1.88921
   A16        1.89794  -0.00103   0.00000  -0.00468   0.00000   1.89794
   A17        1.86593  -0.00108   0.00000  -0.00500   0.00000   1.86593
   A18        1.89253  -0.00068   0.00000  -0.00315   0.00000   1.89253
   A19        1.99830   0.00377   0.00000   0.01766   0.00000   1.99830
   A20        2.15168  -0.00307   0.00000  -0.01448   0.00000   2.15168
   A21        2.13179  -0.00061   0.00000  -0.00275   0.00000   2.13179
   A22        1.92148  -0.00007   0.00000  -0.00024   0.00000   1.92148
   A23        1.76898   0.00140   0.00000   0.00638   0.00000   1.76898
   A24        1.92917   0.00201   0.00000   0.00924   0.00000   1.92917
   A25        1.92009   0.00075   0.00000   0.00347   0.00000   1.92009
   A26        1.96492  -0.00162   0.00000  -0.00746   0.00000   1.96492
   A27        1.89313  -0.00130   0.00000  -0.00597   0.00000   1.89313
   A28        1.89337  -0.00053   0.00000  -0.00243   0.00000   1.89337
   A29        1.86062   0.00060   0.00000   0.00276   0.00000   1.86062
   A30        1.94674   0.00120   0.00000   0.00601   0.00000   1.94674
   A31        1.92480  -0.00118   0.00000  -0.00555   0.00000   1.92480
   A32        1.90938   0.00060   0.00000   0.00259   0.00000   1.90938
   A33        1.89271  -0.00035   0.00000  -0.00177   0.00000   1.89271
   A34        1.92797  -0.00041   0.00000  -0.00206   0.00000   1.92797
   A35        1.86027   0.00007   0.00000   0.00039   0.00000   1.86027
   A36        2.30468   0.00021   0.00000   0.00091   0.00000   2.30468
   A37        2.14301  -0.00059   0.00000  -0.00255   0.00000   2.14301
   A38        1.83376   0.00037   0.00000   0.00157   0.00000   1.83376
   A39        1.90984  -0.00069   0.00000  -0.00305   0.00000   1.90984
   A40        2.24654   0.00134   0.00000   0.00610   0.00000   2.24654
   A41        2.12622  -0.00064   0.00000  -0.00304   0.00000   2.12622
   A42        1.90227  -0.00007   0.00000  -0.00028   0.00000   1.90227
   A43        2.18549   0.00036   0.00000   0.00162   0.00000   2.18549
   A44        2.19530  -0.00029   0.00000  -0.00134   0.00000   2.19530
   A45        1.91632  -0.00071   0.00000  -0.00325   0.00000   1.91632
   A46        2.16993  -0.00011   0.00000  -0.00051   0.00000   2.16993
   A47        2.19692   0.00082   0.00000   0.00375   0.00000   2.19692
   A48        1.86180   0.00115   0.00000   0.00520   0.00000   1.86180
   A49        2.17731  -0.00207   0.00000  -0.00962   0.00000   2.17731
   A50        2.24394   0.00093   0.00000   0.00449   0.00000   2.24394
   A51        1.93551   0.00093   0.00000   0.00426   0.00000   1.93551
   A52        1.94849  -0.00039   0.00000  -0.00181   0.00000   1.94849
   A53        1.92490   0.00022   0.00000   0.00100   0.00000   1.92490
   A54        1.89506  -0.00036   0.00000  -0.00167   0.00000   1.89506
   A55        1.87901  -0.00034   0.00000  -0.00155   0.00000   1.87901
   A56        1.87855  -0.00008   0.00000  -0.00039   0.00000   1.87855
   A57        1.96703  -0.00007   0.00000  -0.00062   0.00000   1.96703
   A58        1.90606  -0.00008   0.00000  -0.00040   0.00000   1.90606
   A59        1.92013  -0.00046   0.00000  -0.00192   0.00000   1.92013
   A60        1.90591   0.00037   0.00000   0.00178   0.00000   1.90591
   A61        1.90939   0.00022   0.00000   0.00111   0.00000   1.90939
   A62        1.85169   0.00003   0.00000   0.00011   0.00000   1.85169
   A63        2.29803  -0.00091   0.00000  -0.00462   0.00000   2.29803
   A64        2.15464   0.00218   0.00000   0.01044   0.00000   2.15464
   A65        1.83018  -0.00127   0.00000  -0.00583   0.00000   1.83018
   A66        1.91287   0.00126   0.00000   0.00589   0.00000   1.91287
   A67        2.23625  -0.00013   0.00000  -0.00066   0.00000   2.23625
   A68        2.13407  -0.00112   0.00000  -0.00522   0.00000   2.13407
   A69        1.90320   0.00091   0.00000   0.00411   0.00000   1.90320
   A70        2.18885  -0.00024   0.00000  -0.00106   0.00000   2.18885
   A71        2.19105  -0.00067   0.00000  -0.00303   0.00000   2.19105
   A72        1.91776  -0.00183   0.00000  -0.00849   0.00000   1.91776
   A73        2.17290   0.00094   0.00000   0.00438   0.00000   2.17290
   A74        2.19251   0.00088   0.00000   0.00410   0.00000   2.19251
   A75        1.86031   0.00095   0.00000   0.00441   0.00000   1.86031
   A76        2.14736   0.00001   0.00000  -0.00029   0.00000   2.14736
   A77        2.24103  -0.00094   0.00000  -0.00399   0.00000   2.24103
   A78        1.69573  -0.00020   0.00000  -0.00098   0.00000   1.69573
   A79        1.98029  -0.00440   0.00000  -0.01993   0.00000   1.98029
   A80        1.92139   0.00104   0.00000   0.00454   0.00000   1.92139
   A81        2.15610   0.00066   0.00000   0.00343   0.00000   2.15610
   A82        2.79723  -0.00155   0.00000  -0.00754   0.00000   2.79723
   A83        1.88894   0.00028   0.00000   0.00128   0.00000   1.88894
   A84        1.87806  -0.00031   0.00000  -0.00141   0.00000   1.87806
   A85        1.94642   0.00076   0.00000   0.00350   0.00000   1.94642
   A86        1.88194  -0.00020   0.00000  -0.00094   0.00000   1.88194
   A87        1.93671  -0.00023   0.00000  -0.00107   0.00000   1.93671
   A88        1.92940  -0.00032   0.00000  -0.00145   0.00000   1.92940
   A89        1.92285  -0.00138   0.00000  -0.00631   0.00000   1.92285
   A90        1.92668  -0.00333   0.00000  -0.01542   0.00000   1.92668
   A91        1.97361   0.00662   0.00000   0.03062   0.00000   1.97361
   A92        1.85179   0.00179   0.00000   0.00827   0.00000   1.85179
   A93        1.90525  -0.00428   0.00000  -0.01972   0.00000   1.90525
   A94        1.87917   0.00028   0.00000   0.00124   0.00000   1.87917
   A95        1.90224   0.00144   0.00000   0.00693   0.00000   1.90224
   A96        1.93343  -0.00348   0.00000  -0.01620   0.00000   1.93343
   A97        1.91295   0.00363   0.00000   0.01648   0.00000   1.91295
   A98        1.88713   0.00031   0.00000   0.00140   0.00000   1.88713
   A99        1.92794  -0.00173   0.00000  -0.00799   0.00000   1.92794
   A100       1.90014  -0.00027   0.00000  -0.00108   0.00000   1.90014
   A101       2.13690  -0.00326   0.00000  -0.01565   0.00000   2.13690
   A102       2.05470   0.00690   0.00000   0.03214   0.00000   2.05470
   A103       2.07156  -0.00274   0.00000  -0.01235   0.00000   2.07156
   A104       3.14159   0.01122   0.00000   0.05000   0.00000   3.14159
   A105       2.07672  -0.00152   0.00000  -0.00699   0.00000   2.07672
   A106       2.11068   0.00067   0.00000   0.00310   0.00000   2.11068
   A107       2.05135   0.00179   0.00000   0.00822   0.00000   2.05135
   A108       1.76098  -0.00016   0.00000  -0.00036   0.00000   1.76098
   A109       1.92818   0.00278   0.00000   0.01247   0.00000   1.92818
   A110       1.99017  -0.00340   0.00000  -0.01576   0.00000   1.99017
   A111       2.19128  -0.00140   0.00000  -0.00638   0.00000   2.19128
   A112       1.92517   0.00483   0.00000   0.02178   0.00000   1.92517
   A113       1.67938  -0.00315   0.00000  -0.01411   0.00000   1.67938
    D1       -0.88995  -0.00022   0.00000  -0.00099   0.00000  -0.88995
    D2        1.22598  -0.00014   0.00000  -0.00069   0.00000   1.22598
    D3       -3.01568  -0.00011   0.00000  -0.00048   0.00000  -3.01568
    D4       -2.96247  -0.00081   0.00000  -0.00372   0.00000  -2.96247
    D5       -0.84653  -0.00074   0.00000  -0.00342   0.00000  -0.84653
    D6        1.19499  -0.00070   0.00000  -0.00321   0.00000   1.19499
    D7        1.21121  -0.00027   0.00000  -0.00123   0.00000   1.21121
    D8       -2.95603  -0.00020   0.00000  -0.00093   0.00000  -2.95603
    D9       -0.91451  -0.00016   0.00000  -0.00072   0.00000  -0.91451
   D10       -1.18547   0.00056   0.00000   0.00259   0.00000  -1.18547
   D11        0.95620   0.00042   0.00000   0.00188   0.00000   0.95620
   D12        3.03219   0.00012   0.00000   0.00050   0.00000   3.03219
   D13        2.97390   0.00033   0.00000   0.00161   0.00000   2.97390
   D14       -1.16761   0.00020   0.00000   0.00089   0.00000  -1.16761
   D15        0.90837  -0.00010   0.00000  -0.00048   0.00000   0.90837
   D16        0.95806   0.00042   0.00000   0.00196   0.00000   0.95806
   D17        3.09973   0.00029   0.00000   0.00125   0.00000   3.09973
   D18       -1.10747  -0.00001   0.00000  -0.00012   0.00000  -1.10747
   D19       -0.83720   0.00050   0.00000   0.00204   0.00000  -0.83720
   D20        2.36063  -0.00133   0.00000  -0.00642   0.00000   2.36063
   D21       -3.00141   0.00022   0.00000   0.00090   0.00000  -3.00141
   D22        0.19642  -0.00162   0.00000  -0.00756   0.00000   0.19642
   D23        1.24178   0.00213   0.00000   0.00967   0.00000   1.24178
   D24       -1.84357   0.00029   0.00000   0.00122   0.00000  -1.84357
   D25       -3.06363  -0.00177   0.00000  -0.00804   0.00000  -3.06363
   D26        0.02244  -0.00004   0.00000  -0.00013   0.00000   0.02244
   D27        3.01289   0.00171   0.00000   0.00804   0.00000   3.01289
   D28       -0.06826  -0.00039   0.00000  -0.00164   0.00000  -0.06826
   D29       -0.36967   0.00191   0.00000   0.00854   0.00000  -0.36967
   D30        0.35800   0.00168   0.00000   0.00748   0.00000   0.35800
   D31       -1.00892   0.00055   0.00000   0.00251   0.00000  -1.00892
   D32        1.09532   0.00010   0.00000   0.00051   0.00000   1.09532
   D33        3.13600  -0.00015   0.00000  -0.00071   0.00000   3.13600
   D34       -3.09920   0.00041   0.00000   0.00186   0.00000  -3.09920
   D35       -0.99496  -0.00004   0.00000  -0.00014   0.00000  -0.99496
   D36        1.04572  -0.00029   0.00000  -0.00136   0.00000   1.04572
   D37        1.11153   0.00019   0.00000   0.00084   0.00000   1.11153
   D38       -3.06742  -0.00026   0.00000  -0.00116   0.00000  -3.06742
   D39       -1.02674  -0.00051   0.00000  -0.00238   0.00000  -1.02674
   D40        2.11696  -0.00131   0.00000  -0.00595   0.00000   2.11696
   D41       -0.95129  -0.00098   0.00000  -0.00452   0.00000  -0.95129
   D42       -0.00597  -0.00036   0.00000  -0.00166   0.00000  -0.00597
   D43       -3.07423  -0.00003   0.00000  -0.00023   0.00000  -3.07423
   D44       -2.03865  -0.00001   0.00000   0.00004   0.00000  -2.03865
   D45        1.17628   0.00032   0.00000   0.00148   0.00000   1.17628
   D46       -3.04545  -0.00052   0.00000  -0.00256   0.00000  -3.04545
   D47        0.13315  -0.00061   0.00000  -0.00282   0.00000   0.13315
   D48        0.03231  -0.00083   0.00000  -0.00394   0.00000   0.03231
   D49       -3.07228  -0.00092   0.00000  -0.00420   0.00000  -3.07228
   D50        3.07077   0.00007   0.00000   0.00046   0.00000   3.07077
   D51       -0.05493   0.00002   0.00000   0.00015   0.00000  -0.05493
   D52       -0.01445   0.00032   0.00000   0.00153   0.00000  -0.01445
   D53       -3.14015   0.00027   0.00000   0.00123   0.00000  -3.14015
   D54       -0.03870   0.00103   0.00000   0.00482   0.00000  -0.03870
   D55        3.11857  -0.00009   0.00000  -0.00023   0.00000   3.11857
   D56        3.06891   0.00116   0.00000   0.00529   0.00000   3.06891
   D57       -0.05701   0.00004   0.00000   0.00024   0.00000  -0.05701
   D58       -0.00954   0.00033   0.00000   0.00151   0.00000  -0.00954
   D59        3.12611   0.00008   0.00000   0.00031   0.00000   3.12611
   D60        3.11605   0.00039   0.00000   0.00185   0.00000   3.11605
   D61       -0.03148   0.00014   0.00000   0.00065   0.00000  -0.03148
   D62        0.02918  -0.00081   0.00000  -0.00379   0.00000   0.02918
   D63       -3.12889   0.00032   0.00000   0.00135   0.00000  -3.12889
   D64       -3.10636  -0.00056   0.00000  -0.00255   0.00000  -3.10636
   D65        0.01876   0.00058   0.00000   0.00259   0.00000   0.01876
   D66        2.87259  -0.00023   0.00000  -0.00101   0.00000   2.87259
   D67        0.52088  -0.00016   0.00000  -0.00081   0.00000   0.52088
   D68       -1.34741   0.00384   0.00000   0.01740   0.00000  -1.34741
   D69       -0.24980  -0.00159   0.00000  -0.00716   0.00000  -0.24980
   D70       -2.60151  -0.00152   0.00000  -0.00696   0.00000  -2.60151
   D71        1.81338   0.00249   0.00000   0.01125   0.00000   1.81338
   D72       -0.64229  -0.00052   0.00000  -0.00242   0.00000  -0.64229
   D73       -2.76379  -0.00088   0.00000  -0.00400   0.00000  -2.76379
   D74        1.49373  -0.00061   0.00000  -0.00281   0.00000   1.49373
   D75        1.47345  -0.00061   0.00000  -0.00284   0.00000   1.47345
   D76       -0.64804  -0.00097   0.00000  -0.00442   0.00000  -0.64804
   D77       -2.67372  -0.00070   0.00000  -0.00323   0.00000  -2.67372
   D78       -2.72213  -0.00082   0.00000  -0.00384   0.00000  -2.72213
   D79        1.43957  -0.00119   0.00000  -0.00542   0.00000   1.43957
   D80       -0.58611  -0.00092   0.00000  -0.00423   0.00000  -0.58611
   D81       -0.56917  -0.00016   0.00000  -0.00055   0.00000  -0.56917
   D82        2.54041  -0.00037   0.00000  -0.00147   0.00000   2.54041
   D83        1.55241  -0.00005   0.00000  -0.00021   0.00000   1.55241
   D84       -1.62119  -0.00026   0.00000  -0.00114   0.00000  -1.62119
   D85       -2.71121   0.00032   0.00000   0.00154   0.00000  -2.71121
   D86        0.39837   0.00011   0.00000   0.00061   0.00000   0.39837
   D87        3.08501   0.00044   0.00000   0.00219   0.00000   3.08501
   D88       -0.05364  -0.00017   0.00000  -0.00075   0.00000  -0.05364
   D89       -0.02895   0.00057   0.00000   0.00276   0.00000  -0.02895
   D90        3.11558  -0.00003   0.00000  -0.00019   0.00000   3.11559
   D91       -3.09236  -0.00038   0.00000  -0.00192   0.00000  -3.09236
   D92        0.03627  -0.00005   0.00000  -0.00029   0.00000   0.03627
   D93        0.02450  -0.00056   0.00000  -0.00270   0.00000   0.02450
   D94       -3.13006  -0.00023   0.00000  -0.00107   0.00000  -3.13006
   D95        0.02305  -0.00035   0.00000  -0.00169   0.00000   0.02305
   D96       -2.86022  -0.00028   0.00000  -0.00156   0.00000  -2.86022
   D97       -3.12128   0.00021   0.00000   0.00106   0.00000  -3.12128
   D98        0.27863   0.00028   0.00000   0.00119   0.00000   0.27863
   D99       -0.01106   0.00034   0.00000   0.00165   0.00000  -0.01106
   D100       3.12576   0.00021   0.00000   0.00107   0.00000   3.12576
   D101      -3.13967   0.00001   0.00000   0.00000   0.00000  -3.13967
   D102      -0.00285  -0.00012   0.00000  -0.00058   0.00000  -0.00285
   D103      -0.00713   0.00002   0.00000   0.00010   0.00000  -0.00713
   D104       2.85767   0.00016   0.00000   0.00081   0.00000   2.85767
   D105       3.13931   0.00015   0.00000   0.00069   0.00000   3.13931
   D106      -0.27908   0.00029   0.00000   0.00140   0.00000  -0.27908
   D107       0.92254  -0.00148   0.00000  -0.00651   0.00000   0.92254
   D108       3.10648   0.00131   0.00000   0.00630   0.00000   3.10648
   D109      -1.18736   0.00038   0.00000   0.00219   0.00000  -1.18736
   D110      -1.90134  -0.00173   0.00000  -0.00783   0.00000  -1.90134
   D111       0.28261   0.00107   0.00000   0.00499   0.00000   0.28261
   D112       2.27195   0.00013   0.00000   0.00088   0.00000   2.27195
   D113      -0.38772  -0.00142   0.00000  -0.00650   0.00000  -0.38772
   D114       1.62962  -0.00187   0.00000  -0.00875   0.00000   1.62962
   D115       0.61182  -0.00114   0.00000  -0.00523   0.00000   0.61182
   D116      -1.45188   0.00353   0.00000   0.01597   0.00000  -1.45188
   D117      -2.37166   0.00044   0.00000   0.00178   0.00000  -2.37166
   D118       1.79986  -0.00106   0.00000  -0.00536   0.00000   1.79986
   D119      -0.30256  -0.00397   0.00000  -0.01857   0.00000  -0.30256
   D120      -0.49265  -0.00151   0.00000  -0.00721   0.00000  -0.49265
   D121      -2.60431  -0.00300   0.00000  -0.01435   0.00000  -2.60431
   D122       1.57645  -0.00592   0.00000  -0.02756   0.00000   1.57645
   D123       3.05044   0.00012   0.00000   0.00051   0.00000   3.05044
   D124       1.01094   0.00075   0.00000   0.00345   0.00000   1.01094
   D125      -1.09547  -0.00176   0.00000  -0.00808   0.00000  -1.09547
   D126      -1.12540   0.00083   0.00000   0.00378   0.00000  -1.12540
   D127       3.11829   0.00146   0.00000   0.00672   0.00000   3.11829
   D128       1.01189  -0.00105   0.00000  -0.00481   0.00000   1.01189
   D129       0.96179   0.00022   0.00000   0.00096   0.00000   0.96179
   D130      -1.07771   0.00085   0.00000   0.00390   0.00000  -1.07771
   D131       3.09907  -0.00167   0.00000  -0.00763   0.00000   3.09907
   D132      -0.94381  -0.00057   0.00000  -0.00272   0.00000  -0.94381
   D133      -3.01806   0.00025   0.00000   0.00099   0.00000  -3.01806
   D134       1.16803   0.00044   0.00000   0.00193   0.00000   1.16803
   D135       1.20325  -0.00090   0.00000  -0.00416   0.00000   1.20325
   D136      -0.87099  -0.00008   0.00000  -0.00044   0.00000  -0.87099
   D137      -2.96809   0.00010   0.00000   0.00050   0.00000  -2.96809
   D138      -3.07701  -0.00083   0.00000  -0.00386   0.00000  -3.07701
   D139       1.13193  -0.00001   0.00000  -0.00014   0.00000   1.13193
   D140      -0.96516   0.00017   0.00000   0.00080   0.00000  -0.96516
   D141       1.31341  -0.00031   0.00000  -0.00190   0.00000   1.31341
   D142      -1.61157  -0.00487   0.00000  -0.02279   0.00000  -1.61157
   D143      -2.87353   0.00270   0.00000   0.01218   0.00000  -2.87353
   D144       0.48467  -0.00186   0.00000  -0.00871   0.00000   0.48467
   D145      -0.80386   0.00189   0.00000   0.00850   0.00000  -0.80386
   D146       2.55434  -0.00267   0.00000  -0.01239   0.00000   2.55434
   D147      -0.54300  -0.00692   0.00000  -0.03219   0.00000  -0.54300
   D148       2.37998  -0.00117   0.00000  -0.00585   0.00000   2.37998
   D149       2.78832   0.00278   0.00000   0.01270   0.00000   2.78832
   D150      -0.02973  -0.00086   0.00000  -0.00406   0.00000  -0.02973
   D151      -0.14499  -0.00148   0.00000  -0.00669   0.00000  -0.14499
   D152      -2.96303  -0.00512   0.00000  -0.02345   0.00000  -2.96303
   D153      -0.35656  -0.00288   0.00000  -0.01365   0.00000  -0.35656
   D154       1.61014  -0.00200   0.00000  -0.00946   0.00000   1.61014
   D155      -2.37615  -0.00321   0.00000  -0.01492   0.00000  -2.37616
         Item               Value     Threshold  Converged?
 Maximum Force            0.010870     0.000450     NO 
 RMS     Force            0.001995     0.000300     NO 
 Maximum Displacement     0.000006     0.001800     YES
 RMS     Displacement     0.000001     0.001200     YES
 Predicted change in Energy=-1.905637D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.344309    0.845711    0.810809
      2          6           0       -4.839720    0.921092   -0.643207
      3          6           0       -4.749169   -0.416506   -1.405178
      4          6           0       -3.322891   -0.861870   -1.664582
      5          8           0       -2.524753    0.092564   -2.168510
      6          8           0       -2.921576   -2.051506   -1.484647
      7          6           0       -1.391020    5.062591    1.493242
      8          6           0       -1.334121    4.572415    0.029657
      9          6           0       -0.433127    3.383981   -0.117960
     10          6           0       -0.661501    2.098551   -0.580081
     11          7           0        0.903886    3.385233    0.311878
     12          6           0        1.432455    2.138429    0.124988
     13          7           0        0.499061    1.321115   -0.395511
     14          6           0        5.814254    1.007595    1.690562
     15          6           0        6.086298   -0.094849    0.634395
     16          6           0        4.849059   -0.495368   -0.117464
     17          6           0        3.516691   -0.558742    0.265525
     18          7           0        4.853322   -0.872180   -1.468902
     19          6           0        3.566201   -1.115303   -1.869175
     20          7           0        2.724522   -0.928282   -0.839205
     21          1           0       -4.821990    0.012556    1.340434
     22          1           0       -4.599217    1.764328    1.350023
     23          1           0       -3.257899    0.701744    0.860133
     24          1           0       -5.886421    1.252547   -0.650382
     25          1           0       -4.263728    1.673507   -1.199708
     26          1           0       -5.273852   -1.212400   -0.867419
     27          1           0       -5.227714   -0.286367   -2.387927
     28          1           0       -1.732030    4.258690    2.154718
     29          1           0       -2.089309    5.904102    1.580449
     30          1           0       -0.416389    5.423561    1.856385
     31          1           0       -2.335920    4.293283   -0.316806
     32          1           0       -0.995360    5.395078   -0.618541
     33          1           0       -1.547086    1.697038   -1.049751
     34          1           0        1.388509    4.179963    0.709208
     35          1           0        2.448037    1.868205    0.358932
     36          1           0        5.068033    1.724982    1.324539
     37          1           0        5.456072    0.582581    2.635586
     38          1           0        6.732516    1.563537    1.904009
     39          1           0        6.508038   -0.979690    1.134928
     40          1           0        6.851596    0.246446   -0.077210
     41          1           0        3.093607   -0.364350    1.238023
     42          1           0        5.676151   -0.941136   -2.056844
     43          1           0        3.281966   -1.408299   -2.867459
     44          8           0       -0.494578   -1.118816   -2.396665
     45          1           0       -0.994712   -1.959329   -2.278008
     46          1           0       -1.486173   -0.347738   -2.413952
     47          6           0       -2.775556   -1.543774    3.322102
     48          1           0       -3.147768   -1.599627    2.294547
     49          1           0       -3.102752   -2.443986    3.854628
     50          1           0       -3.250709   -0.679836    3.800218
     51          6           0       -1.233442   -1.406627    3.361098
     52          1           0       -0.891060   -1.258597    4.398534
     53          1           0       -0.915181   -0.517189    2.806314
     54          6           0       -0.492728   -2.639196    2.747079
     55          1           0       -0.844879   -3.548979    3.242030
     56          1           0        0.586532   -2.561678    2.905541
     57          6           0       -0.766123   -2.706612    1.256700
     58          8           0       -0.208197   -1.919527    0.422624
     59          7           0       -1.807250   -3.451287    0.844686
     60          1           0       -2.203994   -3.277713   -0.076576
     61          1           0       -2.370987   -3.968948    1.506894
     62         30           0        0.667154   -0.684644   -0.885986
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1747262      0.1052277      0.0892345
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2949.7696263937 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73596.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.65D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.46585076     A.U. after    3 cycles
            NFock=  3  Conv=0.71D-09     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73596.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001068036    0.004331270   -0.001811787
      3        6          -0.000612441    0.000296980    0.000632588
      4        6          -0.001241026    0.006935262   -0.007577559
      5        8          -0.008503719    0.002996647    0.002395758
      6        8          -0.000926657   -0.006954388    0.005544681
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.002775624    0.002291393   -0.003046655
      9        6           0.001067418   -0.003190638   -0.001939694
     10        6          -0.000483737    0.000123446    0.002234146
     11        7          -0.000676533   -0.000404110    0.000064171
     12        6          -0.001073372   -0.001053986    0.001397454
     13        7           0.001246296    0.003165368   -0.003480180
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.001989991   -0.002680550    0.001645315
     16        6          -0.002572165   -0.002060778    0.000130060
     17        6           0.002194422    0.001309064   -0.003239336
     18        7          -0.001607452    0.001135094    0.001038654
     19        6          -0.001984700   -0.001614565   -0.001318125
     20        7           0.001620870    0.000770554    0.001736834
     21        1          -0.000567404   -0.000639198    0.000859268
     22        1           0.001283501    0.001604112    0.001319302
     23        1           0.000918981   -0.000134673    0.000517689
     24        1          -0.000620247   -0.000409328   -0.000011020
     25        1          -0.001312468   -0.000256150    0.000450295
     26        1          -0.000715564   -0.000917024   -0.000781344
     27        1           0.000364260   -0.002150526    0.000659728
     28        1          -0.000165346    0.000525240    0.001404977
     29        1          -0.000171669   -0.000969280    0.000594972
     30        1          -0.000841865   -0.001341649   -0.001043396
     31        1           0.000846895    0.000165688    0.000732633
     32        1          -0.000594186   -0.000680036   -0.000115800
     33        1          -0.000814574   -0.001598357    0.000998724
     34        1           0.000391844   -0.000052650   -0.000038717
     35        1           0.000116034    0.000363817    0.000287270
     36        1           0.001242491    0.000423091    0.000430798
     37        1          -0.001108466    0.000150060   -0.000697745
     38        1           0.000510662   -0.000595400    0.001270327
     39        1           0.001181479    0.001344983   -0.000257326
     40        1          -0.001325358    0.000657016   -0.000045607
     41        1          -0.000279042   -0.000529194   -0.000353134
     42        1          -0.000485935    0.000082377    0.000018169
     43        1          -0.000081182    0.000157769   -0.000206708
     44        8           0.010141322    0.003064492    0.002677421
     45        1           0.003887083   -0.002206573   -0.002218275
     46        1           0.003290608   -0.004369243   -0.000846924
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000497558    0.000670837   -0.000191873
     49        1          -0.000596136   -0.001168224    0.001601618
     50        1          -0.000058979   -0.000001323    0.000306793
     51        6           0.000296544    0.000034740    0.000140221
     52        1          -0.000939283   -0.003637613   -0.002819834
     53        1          -0.000988756    0.003103122   -0.000738017
     54        6           0.003522350   -0.002011752    0.001343850
     55        1           0.000549737   -0.002412932    0.000447115
     56        1           0.001094049    0.001209014    0.000951211
     57        6          -0.018354891    0.010082524    0.000548272
     58        8           0.016154266    0.000755331    0.006959245
     59        7          -0.003841079   -0.005287605    0.002999454
     60        1          -0.001190386    0.002247751   -0.008766338
     61        1           0.002537790   -0.003058064    0.000178264
     62       30          -0.003658423   -0.003213245   -0.006030554
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.018354891 RMS     0.003001794

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011244481 RMS     0.001992817
 Search for a local minimum.
 Step number  27 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   18   19
 ITU=  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 SLEqS3 Cycle:  1861 Max:0.477491E-01 RMS:0.564312E-02 Conv:0.896694E-07
 SLEqS3 Cycle:  1861 Max:0.477491E-01 RMS:0.564312E-02 Conv:0.896694E-07
 Iteration  1 RMS(Cart)=  0.03048387 RMS(Int)=  0.00550191
 SLEqS3 Cycle:  1861 Max:0.197321E-01 RMS:0.234552E-02 Conv:0.104190E-01
 SLEqS3 Cycle:   225 Max:0.192416E-01 RMS: 1075.32     Conv:0.104190E-01
 New curvilinear step failed, DQL= 7.02D+00 SP=-8.39D-02.
 ITry= 1 IFail=1 DXMaxC= 2.29D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.429742E-01 RMS:0.507881E-02 Conv:0.807025E-07
 SLEqS3 Cycle:  1861 Max:0.429742E-01 RMS:0.507881E-02 Conv:0.807025E-07
 Iteration  1 RMS(Cart)=  0.02747792 RMS(Int)=  0.00495033
 SLEqS3 Cycle:  1861 Max:0.175222E-01 RMS:0.211500E-02 Conv:0.102429E-01
 SLEqS3 Cycle:   105 Max:0.429589E-01 RMS: 1057.15     Conv:0.102429E-01
 Iteration  2 RMS(Cart)=  0.00014201 RMS(Int)=  0.00491134
 SLEqS3 Cycle:    45 Max:0.425498E-01 RMS: 18.0352     Conv:0.174741E-03
 Iteration  3 RMS(Cart)=  0.00030689 RMS(Int)=  0.00489984
 SLEqS3 Cycle:  1693 Max:0.174133E-01 RMS:0.209833E-02 Conv:0.129249E-03
 New curvilinear step failed, DQL= 7.02D+00 SP=-8.79D-02.
 ITry= 2 IFail=1 DXMaxC= 2.09D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.381993E-01 RMS:0.451450E-02 Conv:0.717355E-07
 SLEqS3 Cycle:  1861 Max:0.381993E-01 RMS:0.451450E-02 Conv:0.717355E-07
 Iteration  1 RMS(Cart)=  0.02446113 RMS(Int)=  0.00439929
 SLEqS3 Cycle:    75 Max:0.409259E-01 RMS: 923.325     Conv:0.894626E-02
 Iteration  2 RMS(Cart)=  0.00548372 RMS(Int)=  0.00427659
 SLEqS3 Cycle:  1861 Max:0.211445E-01 RMS:0.209394E-02 Conv:0.625381E-03
 SLEqS3 Cycle:    97 Max:0.311559E-01 RMS: 64.5469     Conv:0.625381E-03
 Iteration  3 RMS(Cart)=  0.00644052 RMS(Int)=  0.00476903
 SLEqS3 Cycle:  1861 Max:0.207372E-01 RMS:0.204107E-02 Conv:0.258428E-03
 SLEqS3 Cycle:   120 Max:0.399081E-01 RMS: 26.6726     Conv:0.258428E-03
 Iteration  4 RMS(Cart)=  0.00040624 RMS(Int)=  0.00458084
 SLEqS3 Cycle:  1861 Max:0.159270E-01 RMS:0.189135E-02 Conv:0.247739E-04
 SLEqS3 Cycle:  1861 Max:0.159394E-01 RMS:0.187169E-02 Conv:0.247739E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-7.48D-02.
 ITry= 3 IFail=1 DXMaxC= 2.68D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.334244E-01 RMS:0.395018E-02 Conv:0.627686E-07
 SLEqS3 Cycle:  1861 Max:0.334244E-01 RMS:0.395018E-02 Conv:0.627686E-07
 Iteration  1 RMS(Cart)=  0.02143401 RMS(Int)=  0.00384870
 SLEqS3 Cycle:    60 Max:0.358090E-01 RMS: 793.376     Conv:0.768715E-02
 Iteration  2 RMS(Cart)=  0.00474645 RMS(Int)=  0.00374307
 SLEqS3 Cycle:    30 Max:0.356122E-01 RMS: 55.0080     Conv:0.532977E-03
 Iteration  3 RMS(Cart)=  0.00030626 RMS(Int)=  0.00374226
 SLEqS3 Cycle:  1861 Max:0.112371E-01 RMS:0.153849E-02 Conv:0.177895E-03
 SLEqS3 Cycle:   105 Max:0.355255E-01 RMS: 18.3607     Conv:0.177895E-03
 Iteration  4 RMS(Cart)=  0.00012854 RMS(Int)=  0.00371278
 SLEqS3 Cycle:  1861 Max:0.352868E-01 RMS:0.428555E-02 Conv:0.379127E-05
 SLEqS3 Cycle:  1861 Max:0.137742E-01 RMS:0.163945E-02 Conv:0.379127E-05
 New curvilinear step failed, DQL= 7.02D+00 SP=-9.81D-02.
 ITry= 4 IFail=1 DXMaxC= 1.98D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.286499E-01 RMS:0.338596E-02 Conv:0.538016E-07
 SLEqS3 Cycle:  1861 Max:0.286499E-01 RMS:0.338596E-02 Conv:0.538016E-07
 Iteration  1 RMS(Cart)=  0.01839750 RMS(Int)=  0.00329844
 SLEqS3 Cycle:  1861 Max:0.117990E-01 RMS:0.141374E-02 Conv:0.646601E-02
 SLEqS3 Cycle:   105 Max:0.286891E-01 RMS: 667.345     Conv:0.646601E-02
 Iteration  2 RMS(Cart)=  0.00009366 RMS(Int)=  0.00327292
 SLEqS3 Cycle:    45 Max:0.306286E-01 RMS: 12.1112     Conv:0.117344E-03
 Iteration  3 RMS(Cart)=  0.00364907 RMS(Int)=  0.00320254
 SLEqS3 Cycle:  1861 Max:0.119151E-01 RMS:0.140711E-02 Conv:0.494640E-03
 SLEqS3 Cycle:   105 Max:0.298304E-01 RMS: 51.0504     Conv:0.494640E-03
 Iteration  4 RMS(Cart)=  0.00008768 RMS(Int)=  0.00318312
 SLEqS3 Cycle:  1861 Max:0.117018E-01 RMS:0.142069E-02 Conv:0.188719E-04
 SLEqS3 Cycle:  1861 Max:0.159471E-01 RMS:0.152388E-02 Conv:0.188719E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.04D-01.
 ITry= 5 IFail=1 DXMaxC= 1.65D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.238750E-01 RMS:0.282164E-02 Conv:0.448347E-07
 SLEqS3 Cycle:  1861 Max:0.238750E-01 RMS:0.282164E-02 Conv:0.448347E-07
 Iteration  1 RMS(Cart)=  0.01535121 RMS(Int)=  0.00274852
 SLEqS3 Cycle:    75 Max:0.247435E-01 RMS: 490.931     Conv:0.475670E-02
 Iteration  2 RMS(Cart)=  0.00346679 RMS(Int)=  0.00263649
 SLEqS3 Cycle:  1861 Max:0.989849E-02 RMS:0.117631E-02 Conv:0.215181E-02
 SLEqS3 Cycle:   105 Max:0.250100E-01 RMS: 222.085     Conv:0.215181E-02
 Iteration  3 RMS(Cart)=  0.00005637 RMS(Int)=  0.00262689
 SLEqS3 Cycle:  1861 Max:0.124812E-01 RMS:0.121351E-02 Conv:0.759890E-04
 SLEqS3 Cycle:   105 Max:0.247103E-01 RMS: 7.84230     Conv:0.759890E-04
 Iteration  4 RMS(Cart)=  0.00002646 RMS(Int)=  0.00262290
 SLEqS3 Cycle:  1861 Max:0.998369E-02 RMS:0.117222E-02 Conv:0.436460E-05
 SLEqS3 Cycle:  1861 Max:0.989484E-02 RMS:0.117405E-02 Conv:0.436460E-05
 New curvilinear step failed, DQL= 7.02D+00 SP=-9.94D-02.
 ITry= 6 IFail=1 DXMaxC= 1.42D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.191000E-01 RMS:0.225731E-02 Conv:0.358678E-07
 SLEqS3 Cycle:  1861 Max:0.191000E-01 RMS:0.225731E-02 Conv:0.358678E-07
 Iteration  1 RMS(Cart)=  0.01229619 RMS(Int)=  0.00219879
 SLEqS3 Cycle:  1861 Max:0.103808E-01 RMS:0.104156E-02 Conv:0.414445E-02
 SLEqS3 Cycle:   105 Max:0.191467E-01 RMS: 427.743     Conv:0.414445E-02
 Iteration  2 RMS(Cart)=  0.00006215 RMS(Int)=  0.00218190
 SLEqS3 Cycle:    60 Max:0.187510E-01 RMS: 8.26998     Conv:0.801250E-04
 Iteration  3 RMS(Cart)=  0.00010197 RMS(Int)=  0.00218583
 SLEqS3 Cycle:  1861 Max:0.779007E-02 RMS:0.945576E-03 Conv:0.803351E-04
 SLEqS3 Cycle:  1861 Max:0.774035E-02 RMS:0.944663E-03 Conv:0.803351E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-9.10D-02.
 ITry= 7 IFail=1 DXMaxC= 9.16D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.143250E-01 RMS:0.169298E-02 Conv:0.269008E-07
 SLEqS3 Cycle:  1861 Max:0.143250E-01 RMS:0.169298E-02 Conv:0.269008E-07
 Iteration  1 RMS(Cart)=  0.00923298 RMS(Int)=  0.00164916
 SLEqS3 Cycle:  1861 Max:0.781435E-02 RMS:0.758352E-03 Conv:0.304482E-02
 SLEqS3 Cycle:   105 Max:0.143674E-01 RMS: 314.253     Conv:0.304482E-02
 Iteration  2 RMS(Cart)=  0.00004654 RMS(Int)=  0.00163653
 SLEqS3 Cycle:  1861 Max:0.580207E-02 RMS:0.699697E-03 Conv:0.556563E-04
 SLEqS3 Cycle:  1861 Max:0.541664E-02 RMS:0.604492E-03 Conv:0.556563E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.53D-01.
 ITry= 8 IFail=1 DXMaxC= 6.94D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.954998E-02 RMS:0.112865E-02 Conv:0.179339E-07
 SLEqS3 Cycle:  1861 Max:0.954998E-02 RMS:0.112865E-02 Conv:0.179339E-07
 Iteration  1 RMS(Cart)=  0.00616216 RMS(Int)=  0.00109955
 SLEqS3 Cycle:    60 Max:0.102141E-01 RMS: 205.083     Conv:0.198706E-02
 Iteration  2 RMS(Cart)=  0.00126860 RMS(Int)=  0.00107094
 SLEqS3 Cycle:  1861 Max:0.501599E-02 RMS:0.497514E-03 Conv:0.123428E-03
 SLEqS3 Cycle:   120 Max:0.101093E-01 RMS: 12.7390     Conv:0.123428E-03
 Iteration  3 RMS(Cart)=  0.00003214 RMS(Int)=  0.00106349
 SLEqS3 Cycle:  1861 Max:0.388278E-02 RMS:0.474729E-03 Conv:0.225724E-05
 SLEqS3 Cycle:  1861 Max:0.390502E-02 RMS:0.474101E-03 Conv:0.225724E-05
 New curvilinear step failed, DQL= 7.02D+00 SP=-9.86D-02.
 ITry= 9 IFail=1 DXMaxC= 5.57D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.477499E-02 RMS:0.564327E-03 Conv:0.896694E-08
 SLEqS3 Cycle:  1861 Max:0.477499E-02 RMS:0.564327E-03 Conv:0.896694E-08
 Iteration  1 RMS(Cart)=  0.00308431 RMS(Int)=  0.00054986
 SLEqS3 Cycle:    60 Max:0.501807E-02 RMS: 100.306     Conv:0.971863E-03
 Iteration  2 RMS(Cart)=  0.00044666 RMS(Int)=  0.00053704
 SLEqS3 Cycle:  1861 Max:0.195492E-02 RMS:0.236577E-03 Conv:0.830222E-04
 SLEqS3 Cycle:   105 Max:0.485815E-02 RMS: 8.56874     Conv:0.830222E-04
 Iteration  3 RMS(Cart)=  0.00001467 RMS(Int)=  0.00053362
 SLEqS3 Cycle:  1861 Max:0.194355E-02 RMS:0.236809E-03 Conv:0.813171E-05
 SLEqS3 Cycle:  1861 Max:0.195909E-02 RMS:0.236553E-03 Conv:0.813171E-05
 New curvilinear step failed, DQL= 7.02D+00 SP=-9.34D-02.
 ITry=10 IFail=1 DXMaxC= 2.65D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01469087 RMS(Int)=  0.37919163 XScale=  0.02381638
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00293817 RMS(Int)=  0.37950160 XScale=  0.02379863
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00058763 RMS(Int)=  0.37956422 XScale=  0.02379504
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00011753 RMS(Int)=  0.37957667 XScale=  0.02379433
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00002351 RMS(Int)=  0.37885919 XScale=  0.02379419
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00000470 RMS(Int)=  0.38023708 XScale=  0.02379416
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00000094 RMS(Int)=  0.37885978 XScale=  0.02379415
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00000019 RMS(Int)=  0.37885961 XScale=  0.02379416
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000004 RMS(Int)=  0.00901209 XScale=************
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000119 RMS(Int)=  0.00000151 XScale=  5.08345093
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41441   0.00019   0.00000   0.00000   0.00000  -8.41441
    Y1        1.14107   0.00103   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735  -0.00172   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00171   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114  -0.00173   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690  -0.00210   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00078   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936  -0.00164   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561   0.00052   0.00000   0.00000   0.00000   4.16561
   X47       -5.76903  -0.00342   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52322  -0.00327   0.00000   0.00000   0.00000  -3.52322
   Z47        6.28750   0.00023   0.00000   0.00000   0.00000   6.28750
    R1        2.90630   0.00464   0.00000   0.02137   0.00000   2.90630
    R2        2.07253   0.00114   0.00000   0.00521   0.00000   2.07253
    R3        2.06973   0.00168   0.00000   0.00769   0.00000   2.06973
    R4        2.07306   0.00097   0.00000   0.00447   0.00000   2.07306
    R5        2.91408   0.00463   0.00000   0.02112   0.00000   2.91408
    R6        2.07483   0.00046   0.00000   0.00210   0.00000   2.07483
    R7        2.07663  -0.00112   0.00000  -0.00514   0.00000   2.07663
    R8        2.86585   0.00304   0.00000   0.01393   0.00000   2.86585
    R9        2.06830   0.00069   0.00000   0.00316   0.00000   2.06830
   R10        2.08019  -0.00105   0.00000  -0.00483   0.00000   2.08019
   R11        2.53668   0.00007   0.00000   0.00060   0.00000   2.53668
   R12        2.39680   0.00756   0.00000   0.03455   0.00000   2.39680
   R13        2.18159   0.01078   0.00000   0.04973   0.00000   2.18159
   R14        3.94166   0.00380   0.00000   0.01716   0.00000   3.94166
   R15        2.91875   0.00312   0.00000   0.01445   0.00000   2.91875
   R16        2.07017   0.00047   0.00000   0.00216   0.00000   2.07017
   R17        2.07298  -0.00061   0.00000  -0.00278   0.00000   2.07298
   R18        2.08048  -0.00154   0.00000  -0.00709   0.00000   2.08048
   R19        2.83204   0.00135   0.00000   0.00645   0.00000   2.83204
   R20        2.07143  -0.00107   0.00000  -0.00492   0.00000   2.07143
   R21        2.08015  -0.00066   0.00000  -0.00302   0.00000   2.08015
   R22        2.61714  -0.00117   0.00000  -0.00529   0.00000   2.61714
   R23        2.65395  -0.00023   0.00000  -0.00100   0.00000   2.65395
   R24        2.66269  -0.00142   0.00000  -0.00640   0.00000   2.66269
   R25        2.04061   0.00073   0.00000   0.00333   0.00000   2.04061
   R26        2.58336  -0.00089   0.00000  -0.00393   0.00000   2.58336
   R27        1.91257   0.00013   0.00000   0.00058   0.00000   1.91257
   R28        2.54247  -0.00093   0.00000  -0.00422   0.00000   2.54247
   R29        2.03456   0.00008   0.00000   0.00039   0.00000   2.03456
   R30        3.91492  -0.00085   0.00000  -0.00365   0.00000   3.91492
   R31        2.93053   0.00149   0.00000   0.00674   0.00000   2.93053
   R32        2.07480  -0.00068   0.00000  -0.00311   0.00000   2.07480
   R33        2.07182  -0.00022   0.00000  -0.00103   0.00000   2.07182
   R34        2.06822   0.00045   0.00000   0.00208   0.00000   2.06822
   R35        2.83866   0.00259   0.00000   0.01174   0.00000   2.83866
   R36        2.07985  -0.00081   0.00000  -0.00372   0.00000   2.07985
   R37        2.07745  -0.00074   0.00000  -0.00339   0.00000   2.07745
   R38        2.62250  -0.00293   0.00000  -0.01371   0.00000   2.62250
   R39        2.65127   0.00028   0.00000   0.00132   0.00000   2.65127
   R40        2.66211  -0.00210   0.00000  -0.00983   0.00000   2.66211
   R41        2.03752  -0.00028   0.00000  -0.00128   0.00000   2.03752
   R42        2.58831   0.00036   0.00000   0.00177   0.00000   2.58831
   R43        1.91551  -0.00042   0.00000  -0.00194   0.00000   1.91551
   R44        2.53832  -0.00151   0.00000  -0.00690   0.00000   2.53832
   R45        2.03811   0.00017   0.00000   0.00080   0.00000   2.03811
   R46        3.91603  -0.00152   0.00000  -0.00713   0.00000   3.91603
   R47        1.86181   0.00170   0.00000   0.00778   0.00000   1.86181
   R48        2.37394   0.00480   0.00000   0.02216   0.00000   2.37394
   R49        3.69357  -0.00518   0.00000  -0.02376   0.00000   3.69357
   R50        2.06796   0.00031   0.00000   0.00143   0.00000   2.06796
   R51        2.07097   0.00189   0.00000   0.00867   0.00000   2.07097
   R52        2.07074   0.00016   0.00000   0.00072   0.00000   2.07074
   R53        2.92660  -0.00257   0.00000  -0.01210   0.00000   2.92660
   R54        2.08334  -0.00335   0.00000  -0.01536   0.00000   2.08334
   R55        2.07024   0.00256   0.00000   0.01176   0.00000   2.07024
   R56        2.95481   0.00074   0.00000   0.00332   0.00000   2.95481
   R57        2.06724   0.00201   0.00000   0.00922   0.00000   2.06724
   R58        2.06657   0.00132   0.00000   0.00607   0.00000   2.06657
   R59        2.86624   0.00153   0.00000   0.00695   0.00000   2.86624
   R60        2.41003   0.00272   0.00000   0.01217   0.00000   2.41003
   R61        2.54113   0.00717   0.00000   0.03294   0.00000   2.54113
   R62        3.78117  -0.00122   0.00000  -0.00592   0.00000   3.78117
   R63        1.92368   0.00891   0.00000   0.04091   0.00000   1.92368
   R64        1.91254   0.00017   0.00000   0.00079   0.00000   1.91254
    A1        1.93210   0.00037   0.00000   0.00170   0.00000   1.93210
    A2        1.92769   0.00122   0.00000   0.00559   0.00000   1.92769
    A3        1.94760   0.00012   0.00000   0.00055   0.00000   1.94760
    A4        1.87343  -0.00033   0.00000  -0.00153   0.00000   1.87343
    A5        1.88592  -0.00030   0.00000  -0.00140   0.00000   1.88592
    A6        1.89486  -0.00115   0.00000  -0.00527   0.00000   1.89486
    A7        1.98857  -0.00037   0.00000  -0.00210   0.00000   1.98857
    A8        1.90505   0.00033   0.00000   0.00161   0.00000   1.90505
    A9        1.92143   0.00003   0.00000   0.00029   0.00000   1.92143
   A10        1.89084   0.00006   0.00000   0.00041   0.00000   1.89084
   A11        1.88904   0.00010   0.00000   0.00058   0.00000   1.88904
   A12        1.86469  -0.00015   0.00000  -0.00074   0.00000   1.86469
   A13        1.97629   0.00183   0.00000   0.00836   0.00000   1.97629
   A14        1.93888  -0.00018   0.00000  -0.00096   0.00000   1.93888
   A15        1.88921   0.00103   0.00000   0.00489   0.00000   1.88921
   A16        1.89794  -0.00103   0.00000  -0.00467   0.00000   1.89794
   A17        1.86593  -0.00109   0.00000  -0.00500   0.00000   1.86593
   A18        1.89253  -0.00068   0.00000  -0.00315   0.00000   1.89253
   A19        1.99830   0.00379   0.00000   0.01768   0.00000   1.99830
   A20        2.15168  -0.00308   0.00000  -0.01452   0.00000   2.15168
   A21        2.13179  -0.00061   0.00000  -0.00273   0.00000   2.13179
   A22        1.92148  -0.00007   0.00000  -0.00022   0.00000   1.92148
   A23        1.76898   0.00140   0.00000   0.00636   0.00000   1.76898
   A24        1.92917   0.00201   0.00000   0.00922   0.00000   1.92917
   A25        1.92009   0.00075   0.00000   0.00346   0.00000   1.92009
   A26        1.96492  -0.00162   0.00000  -0.00744   0.00000   1.96492
   A27        1.89313  -0.00130   0.00000  -0.00596   0.00000   1.89313
   A28        1.89337  -0.00053   0.00000  -0.00242   0.00000   1.89337
   A29        1.86062   0.00060   0.00000   0.00276   0.00000   1.86062
   A30        1.94674   0.00118   0.00000   0.00595   0.00000   1.94674
   A31        1.92480  -0.00118   0.00000  -0.00554   0.00000   1.92480
   A32        1.90938   0.00061   0.00000   0.00262   0.00000   1.90938
   A33        1.89271  -0.00035   0.00000  -0.00175   0.00000   1.89271
   A34        1.92797  -0.00041   0.00000  -0.00204   0.00000   1.92797
   A35        1.86027   0.00007   0.00000   0.00038   0.00000   1.86027
   A36        2.30468   0.00020   0.00000   0.00087   0.00000   2.30468
   A37        2.14301  -0.00058   0.00000  -0.00251   0.00000   2.14301
   A38        1.83376   0.00037   0.00000   0.00157   0.00000   1.83376
   A39        1.90984  -0.00069   0.00000  -0.00305   0.00000   1.90984
   A40        2.24654   0.00134   0.00000   0.00609   0.00000   2.24654
   A41        2.12622  -0.00065   0.00000  -0.00303   0.00000   2.12622
   A42        1.90227  -0.00007   0.00000  -0.00028   0.00000   1.90227
   A43        2.18549   0.00036   0.00000   0.00162   0.00000   2.18549
   A44        2.19530  -0.00029   0.00000  -0.00134   0.00000   2.19530
   A45        1.91632  -0.00072   0.00000  -0.00326   0.00000   1.91632
   A46        2.16993  -0.00010   0.00000  -0.00050   0.00000   2.16993
   A47        2.19692   0.00082   0.00000   0.00375   0.00000   2.19692
   A48        1.86180   0.00116   0.00000   0.00521   0.00000   1.86180
   A49        2.17731  -0.00209   0.00000  -0.00967   0.00000   2.17731
   A50        2.24394   0.00095   0.00000   0.00455   0.00000   2.24394
   A51        1.93551   0.00093   0.00000   0.00425   0.00000   1.93551
   A52        1.94849  -0.00039   0.00000  -0.00181   0.00000   1.94849
   A53        1.92490   0.00022   0.00000   0.00099   0.00000   1.92490
   A54        1.89506  -0.00036   0.00000  -0.00167   0.00000   1.89506
   A55        1.87901  -0.00034   0.00000  -0.00155   0.00000   1.87901
   A56        1.87855  -0.00008   0.00000  -0.00039   0.00000   1.87855
   A57        1.96703  -0.00008   0.00000  -0.00067   0.00000   1.96703
   A58        1.90606  -0.00008   0.00000  -0.00040   0.00000   1.90606
   A59        1.92013  -0.00045   0.00000  -0.00189   0.00000   1.92013
   A60        1.90591   0.00037   0.00000   0.00180   0.00000   1.90591
   A61        1.90939   0.00023   0.00000   0.00113   0.00000   1.90939
   A62        1.85169   0.00003   0.00000   0.00010   0.00000   1.85169
   A63        2.29803  -0.00093   0.00000  -0.00469   0.00000   2.29803
   A64        2.15464   0.00220   0.00000   0.01049   0.00000   2.15464
   A65        1.83018  -0.00127   0.00000  -0.00582   0.00000   1.83018
   A66        1.91287   0.00126   0.00000   0.00589   0.00000   1.91287
   A67        2.23625  -0.00013   0.00000  -0.00066   0.00000   2.23625
   A68        2.13407  -0.00113   0.00000  -0.00522   0.00000   2.13407
   A69        1.90320   0.00091   0.00000   0.00410   0.00000   1.90320
   A70        2.18885  -0.00024   0.00000  -0.00105   0.00000   2.18885
   A71        2.19105  -0.00067   0.00000  -0.00302   0.00000   2.19105
   A72        1.91776  -0.00183   0.00000  -0.00849   0.00000   1.91776
   A73        2.17290   0.00094   0.00000   0.00438   0.00000   2.17290
   A74        2.19251   0.00088   0.00000   0.00410   0.00000   2.19251
   A75        1.86031   0.00095   0.00000   0.00441   0.00000   1.86031
   A76        2.14736  -0.00001   0.00000  -0.00036   0.00000   2.14736
   A77        2.24103  -0.00093   0.00000  -0.00392   0.00000   2.24103
   A78        1.69573  -0.00021   0.00000  -0.00101   0.00000   1.69573
   A79        1.98029  -0.00439   0.00000  -0.01982   0.00000   1.98029
   A80        1.92139   0.00104   0.00000   0.00454   0.00000   1.92139
   A81        2.15610   0.00068   0.00000   0.00350   0.00000   2.15610
   A82        2.79723  -0.00156   0.00000  -0.00758   0.00000   2.79723
   A83        1.88894   0.00028   0.00000   0.00128   0.00000   1.88894
   A84        1.87806  -0.00031   0.00000  -0.00141   0.00000   1.87806
   A85        1.94642   0.00076   0.00000   0.00349   0.00000   1.94642
   A86        1.88194  -0.00020   0.00000  -0.00094   0.00000   1.88194
   A87        1.93671  -0.00023   0.00000  -0.00107   0.00000   1.93671
   A88        1.92940  -0.00032   0.00000  -0.00145   0.00000   1.92940
   A89        1.92285  -0.00138   0.00000  -0.00631   0.00000   1.92285
   A90        1.92668  -0.00334   0.00000  -0.01546   0.00000   1.92668
   A91        1.97361   0.00666   0.00000   0.03070   0.00000   1.97361
   A92        1.85179   0.00180   0.00000   0.00828   0.00000   1.85179
   A93        1.90525  -0.00429   0.00000  -0.01972   0.00000   1.90525
   A94        1.87917   0.00027   0.00000   0.00119   0.00000   1.87917
   A95        1.90224   0.00147   0.00000   0.00704   0.00000   1.90224
   A96        1.93343  -0.00350   0.00000  -0.01625   0.00000   1.93343
   A97        1.91295   0.00361   0.00000   0.01637   0.00000   1.91295
   A98        1.88713   0.00031   0.00000   0.00139   0.00000   1.88713
   A99        1.92794  -0.00173   0.00000  -0.00798   0.00000   1.92794
   A100       1.90014  -0.00025   0.00000  -0.00102   0.00000   1.90014
   A101       2.13690  -0.00331   0.00000  -0.01585   0.00000   2.13690
   A102       2.05470   0.00693   0.00000   0.03221   0.00000   2.05470
   A103       2.07156  -0.00272   0.00000  -0.01223   0.00000   2.07156
   A104       3.14159   0.01124   0.00000   0.05000   0.00000   3.14159
   A105       2.07672  -0.00152   0.00000  -0.00697   0.00000   2.07672
   A106       2.11068   0.00067   0.00000   0.00309   0.00000   2.11068
   A107       2.05135   0.00179   0.00000   0.00820   0.00000   2.05135
   A108       1.76098  -0.00014   0.00000  -0.00026   0.00000   1.76098
   A109       1.92818   0.00279   0.00000   0.01248   0.00000   1.92818
   A110       1.99017  -0.00346   0.00000  -0.01600   0.00000   1.99017
   A111       2.19128  -0.00141   0.00000  -0.00642   0.00000   2.19128
   A112       1.92517   0.00483   0.00000   0.02177   0.00000   1.92517
   A113       1.67938  -0.00312   0.00000  -0.01397   0.00000   1.67938
    D1       -0.88995  -0.00022   0.00000  -0.00098   0.00000  -0.88995
    D2        1.22598  -0.00014   0.00000  -0.00069   0.00000   1.22598
    D3       -3.01568  -0.00011   0.00000  -0.00047   0.00000  -3.01568
    D4       -2.96247  -0.00081   0.00000  -0.00371   0.00000  -2.96247
    D5       -0.84653  -0.00074   0.00000  -0.00342   0.00000  -0.84653
    D6        1.19499  -0.00070   0.00000  -0.00320   0.00000   1.19499
    D7        1.21121  -0.00027   0.00000  -0.00123   0.00000   1.21121
    D8       -2.95603  -0.00020   0.00000  -0.00094   0.00000  -2.95603
    D9       -0.91451  -0.00016   0.00000  -0.00072   0.00000  -0.91451
   D10       -1.18547   0.00056   0.00000   0.00258   0.00000  -1.18547
   D11        0.95620   0.00042   0.00000   0.00186   0.00000   0.95620
   D12        3.03219   0.00012   0.00000   0.00049   0.00000   3.03219
   D13        2.97390   0.00034   0.00000   0.00161   0.00000   2.97390
   D14       -1.16761   0.00020   0.00000   0.00089   0.00000  -1.16761
   D15        0.90837  -0.00010   0.00000  -0.00048   0.00000   0.90837
   D16        0.95806   0.00042   0.00000   0.00196   0.00000   0.95806
   D17        3.09973   0.00028   0.00000   0.00123   0.00000   3.09973
   D18       -1.10747  -0.00002   0.00000  -0.00014   0.00000  -1.10747
   D19       -0.83720   0.00049   0.00000   0.00198   0.00000  -0.83720
   D20        2.36063  -0.00134   0.00000  -0.00645   0.00000   2.36063
   D21       -3.00141   0.00021   0.00000   0.00087   0.00000  -3.00141
   D22        0.19642  -0.00162   0.00000  -0.00756   0.00000   0.19642
   D23        1.24178   0.00212   0.00000   0.00963   0.00000   1.24178
   D24       -1.84357   0.00028   0.00000   0.00120   0.00000  -1.84357
   D25       -3.06363  -0.00176   0.00000  -0.00800   0.00000  -3.06363
   D26        0.02244  -0.00004   0.00000  -0.00011   0.00000   0.02244
   D27        3.01289   0.00172   0.00000   0.00803   0.00000   3.01289
   D28       -0.06826  -0.00038   0.00000  -0.00162   0.00000  -0.06826
   D29       -0.36967   0.00190   0.00000   0.00848   0.00000  -0.36967
   D30        0.35800   0.00167   0.00000   0.00744   0.00000   0.35800
   D31       -1.00892   0.00055   0.00000   0.00252   0.00000  -1.00892
   D32        1.09532   0.00010   0.00000   0.00050   0.00000   1.09532
   D33        3.13600  -0.00015   0.00000  -0.00071   0.00000   3.13600
   D34       -3.09920   0.00041   0.00000   0.00186   0.00000  -3.09920
   D35       -0.99496  -0.00004   0.00000  -0.00015   0.00000  -0.99496
   D36        1.04572  -0.00029   0.00000  -0.00136   0.00000   1.04572
   D37        1.11153   0.00019   0.00000   0.00085   0.00000   1.11153
   D38       -3.06742  -0.00026   0.00000  -0.00117   0.00000  -3.06742
   D39       -1.02674  -0.00051   0.00000  -0.00237   0.00000  -1.02674
   D40        2.11696  -0.00132   0.00000  -0.00599   0.00000   2.11696
   D41       -0.95129  -0.00099   0.00000  -0.00454   0.00000  -0.95129
   D42       -0.00597  -0.00037   0.00000  -0.00168   0.00000  -0.00597
   D43       -3.07423  -0.00003   0.00000  -0.00023   0.00000  -3.07423
   D44       -2.03865  -0.00002   0.00000   0.00002   0.00000  -2.03865
   D45        1.17628   0.00031   0.00000   0.00147   0.00000   1.17628
   D46       -3.04545  -0.00050   0.00000  -0.00250   0.00000  -3.04545
   D47        0.13315  -0.00061   0.00000  -0.00282   0.00000   0.13315
   D48        0.03231  -0.00082   0.00000  -0.00389   0.00000   0.03231
   D49       -3.07228  -0.00093   0.00000  -0.00421   0.00000  -3.07228
   D50        3.07077   0.00006   0.00000   0.00041   0.00000   3.07077
   D51       -0.05493   0.00002   0.00000   0.00013   0.00000  -0.05493
   D52       -0.01445   0.00031   0.00000   0.00151   0.00000  -0.01445
   D53       -3.14015   0.00027   0.00000   0.00123   0.00000  -3.14015
   D54       -0.03870   0.00102   0.00000   0.00477   0.00000  -0.03870
   D55        3.11857  -0.00011   0.00000  -0.00032   0.00000   3.11856
   D56        3.06891   0.00116   0.00000   0.00529   0.00000   3.06891
   D57       -0.05701   0.00004   0.00000   0.00021   0.00000  -0.05701
   D58       -0.00954   0.00033   0.00000   0.00150   0.00000  -0.00954
   D59        3.12611   0.00009   0.00000   0.00034   0.00000   3.12611
   D60        3.11605   0.00038   0.00000   0.00182   0.00000   3.11605
   D61       -0.03148   0.00014   0.00000   0.00065   0.00000  -0.03148
   D62        0.02918  -0.00080   0.00000  -0.00375   0.00000   0.02918
   D63       -3.12889   0.00034   0.00000   0.00142   0.00000  -3.12889
   D64       -3.10636  -0.00056   0.00000  -0.00255   0.00000  -3.10636
   D65        0.01876   0.00059   0.00000   0.00263   0.00000   0.01876
   D66        2.87259  -0.00022   0.00000  -0.00095   0.00000   2.87259
   D67        0.52088  -0.00015   0.00000  -0.00078   0.00000   0.52088
   D68       -1.34741   0.00385   0.00000   0.01739   0.00000  -1.34741
   D69       -0.24980  -0.00159   0.00000  -0.00715   0.00000  -0.24980
   D70       -2.60151  -0.00152   0.00000  -0.00697   0.00000  -2.60150
   D71        1.81338   0.00248   0.00000   0.01120   0.00000   1.81338
   D72       -0.64229  -0.00052   0.00000  -0.00242   0.00000  -0.64229
   D73       -2.76379  -0.00088   0.00000  -0.00398   0.00000  -2.76379
   D74        1.49373  -0.00061   0.00000  -0.00281   0.00000   1.49373
   D75        1.47345  -0.00061   0.00000  -0.00284   0.00000   1.47345
   D76       -0.64804  -0.00097   0.00000  -0.00440   0.00000  -0.64804
   D77       -2.67372  -0.00070   0.00000  -0.00323   0.00000  -2.67372
   D78       -2.72213  -0.00083   0.00000  -0.00384   0.00000  -2.72213
   D79        1.43957  -0.00119   0.00000  -0.00540   0.00000   1.43957
   D80       -0.58611  -0.00092   0.00000  -0.00423   0.00000  -0.58611
   D81       -0.56917  -0.00015   0.00000  -0.00052   0.00000  -0.56917
   D82        2.54041  -0.00036   0.00000  -0.00144   0.00000   2.54041
   D83        1.55241  -0.00005   0.00000  -0.00021   0.00000   1.55241
   D84       -1.62119  -0.00026   0.00000  -0.00113   0.00000  -1.62119
   D85       -2.71121   0.00032   0.00000   0.00155   0.00000  -2.71121
   D86        0.39837   0.00011   0.00000   0.00063   0.00000   0.39837
   D87        3.08501   0.00044   0.00000   0.00220   0.00000   3.08501
   D88       -0.05364  -0.00017   0.00000  -0.00075   0.00000  -0.05364
   D89       -0.02895   0.00057   0.00000   0.00276   0.00000  -0.02895
   D90        3.11559  -0.00003   0.00000  -0.00019   0.00000   3.11559
   D91       -3.09236  -0.00039   0.00000  -0.00193   0.00000  -3.09236
   D92        0.03627  -0.00005   0.00000  -0.00030   0.00000   0.03627
   D93        0.02450  -0.00056   0.00000  -0.00271   0.00000   0.02450
   D94       -3.13006  -0.00023   0.00000  -0.00107   0.00000  -3.13006
   D95        0.02305  -0.00035   0.00000  -0.00169   0.00000   0.02305
   D96       -2.86022  -0.00028   0.00000  -0.00159   0.00000  -2.86022
   D97       -3.12128   0.00021   0.00000   0.00107   0.00000  -3.12128
   D98        0.27863   0.00028   0.00000   0.00117   0.00000   0.27863
   D99       -0.01106   0.00034   0.00000   0.00166   0.00000  -0.01106
   D100       3.12576   0.00021   0.00000   0.00108   0.00000   3.12576
   D101      -3.13967   0.00001   0.00000   0.00000   0.00000  -3.13967
   D102      -0.00285  -0.00012   0.00000  -0.00058   0.00000  -0.00285
   D103      -0.00713   0.00002   0.00000   0.00010   0.00000  -0.00713
   D104       2.85767   0.00016   0.00000   0.00081   0.00000   2.85767
   D105       3.13931   0.00015   0.00000   0.00069   0.00000   3.13931
   D106      -0.27908   0.00029   0.00000   0.00140   0.00000  -0.27908
   D107       0.92254  -0.00150   0.00000  -0.00658   0.00000   0.92254
   D108       3.10648   0.00132   0.00000   0.00631   0.00000   3.10648
   D109      -1.18736   0.00042   0.00000   0.00236   0.00000  -1.18736
   D110      -1.90134  -0.00175   0.00000  -0.00791   0.00000  -1.90134
   D111       0.28261   0.00107   0.00000   0.00498   0.00000   0.28261
   D112       2.27195   0.00017   0.00000   0.00103   0.00000   2.27195
   D113      -0.38772  -0.00142   0.00000  -0.00648   0.00000  -0.38772
   D114       1.62962  -0.00187   0.00000  -0.00872   0.00000   1.62962
   D115       0.61182  -0.00114   0.00000  -0.00522   0.00000   0.61182
   D116      -1.45188   0.00351   0.00000   0.01588   0.00000  -1.45188
   D117      -2.37166   0.00045   0.00000   0.00184   0.00000  -2.37166
   D118       1.79986  -0.00107   0.00000  -0.00542   0.00000   1.79986
   D119      -0.30256  -0.00401   0.00000  -0.01871   0.00000  -0.30256
   D120      -0.49265  -0.00150   0.00000  -0.00713   0.00000  -0.49265
   D121      -2.60431  -0.00302   0.00000  -0.01439   0.00000  -2.60431
   D122       1.57645  -0.00596   0.00000  -0.02768   0.00000   1.57645
   D123       3.05044   0.00011   0.00000   0.00049   0.00000   3.05044
   D124       1.01094   0.00075   0.00000   0.00344   0.00000   1.01094
   D125      -1.09547  -0.00176   0.00000  -0.00805   0.00000  -1.09547
   D126      -1.12540   0.00082   0.00000   0.00376   0.00000  -1.12540
   D127       3.11829   0.00146   0.00000   0.00671   0.00000   3.11829
   D128       1.01189  -0.00105   0.00000  -0.00479   0.00000   1.01189
   D129       0.96179   0.00021   0.00000   0.00094   0.00000   0.96179
   D130      -1.07771   0.00085   0.00000   0.00389   0.00000  -1.07771
   D131       3.09907  -0.00166   0.00000  -0.00760   0.00000   3.09907
   D132      -0.94381  -0.00058   0.00000  -0.00277   0.00000  -0.94381
   D133      -3.01806   0.00024   0.00000   0.00093   0.00000  -3.01806
   D134       1.16803   0.00043   0.00000   0.00189   0.00000   1.16803
   D135       1.20325  -0.00090   0.00000  -0.00415   0.00000   1.20325
   D136      -0.87099  -0.00009   0.00000  -0.00046   0.00000  -0.87099
   D137      -2.96809   0.00011   0.00000   0.00051   0.00000  -2.96809
   D138      -3.07701  -0.00083   0.00000  -0.00387   0.00000  -3.07701
   D139       1.13193  -0.00002   0.00000  -0.00018   0.00000   1.13193
   D140      -0.96516   0.00017   0.00000   0.00079   0.00000  -0.96516
   D141       1.31341  -0.00036   0.00000  -0.00210   0.00000   1.31341
   D142      -1.61157  -0.00490   0.00000  -0.02288   0.00000  -1.61157
   D143      -2.87353   0.00267   0.00000   0.01205   0.00000  -2.87353
   D144       0.48467  -0.00187   0.00000  -0.00873   0.00000   0.48467
   D145      -0.80386   0.00187   0.00000   0.00839   0.00000  -0.80386
   D146       2.55434  -0.00268   0.00000  -0.01239   0.00000   2.55434
   D147      -0.54300  -0.00693   0.00000  -0.03218   0.00000  -0.54300
   D148       2.37998  -0.00120   0.00000  -0.00595   0.00000   2.37998
   D149       2.78832   0.00277   0.00000   0.01262   0.00000   2.78832
   D150      -0.02973  -0.00087   0.00000  -0.00411   0.00000  -0.02973
   D151      -0.14499  -0.00147   0.00000  -0.00662   0.00000  -0.14499
   D152      -2.96303  -0.00511   0.00000  -0.02335   0.00000  -2.96303
   D153      -0.35656  -0.00289   0.00000  -0.01367   0.00000  -0.35656
   D154       1.61014  -0.00201   0.00000  -0.00952   0.00000   1.61014
   D155      -2.37616  -0.00322   0.00000  -0.01495   0.00000  -2.37615
         Item               Value     Threshold  Converged?
 Maximum Force            0.010890     0.000450     NO 
 RMS     Force            0.001998     0.000300     NO 
 Maximum Displacement     0.000005     0.001800     YES
 RMS     Displacement     0.000001     0.001200     YES
 Predicted change in Energy=-2.004526D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.344307    0.845711    0.810808
      2          6           0       -4.839719    0.921093   -0.643209
      3          6           0       -4.749168   -0.416506   -1.405178
      4          6           0       -3.322890   -0.861870   -1.664583
      5          8           0       -2.524752    0.092563   -2.168511
      6          8           0       -2.921577   -2.051506   -1.484647
      7          6           0       -1.391018    5.062592    1.493241
      8          6           0       -1.334119    4.572415    0.029655
      9          6           0       -0.433126    3.383981   -0.117961
     10          6           0       -0.661500    2.098551   -0.580081
     11          7           0        0.903887    3.385233    0.311877
     12          6           0        1.432456    2.138429    0.124987
     13          7           0        0.499062    1.321114   -0.395511
     14          6           0        5.814255    1.007595    1.690562
     15          6           0        6.086298   -0.094850    0.634394
     16          6           0        4.849059   -0.495369   -0.117464
     17          6           0        3.516691   -0.558742    0.265526
     18          7           0        4.853322   -0.872182   -1.468902
     19          6           0        3.566201   -1.115305   -1.869174
     20          7           0        2.724522   -0.928283   -0.839204
     21          1           0       -4.821989    0.012557    1.340433
     22          1           0       -4.599214    1.764329    1.350021
     23          1           0       -3.257897    0.701744    0.860131
     24          1           0       -5.886419    1.252549   -0.650383
     25          1           0       -4.263726    1.673507   -1.199710
     26          1           0       -5.273852   -1.212399   -0.867420
     27          1           0       -5.227714   -0.286367   -2.387928
     28          1           0       -1.732029    4.258691    2.154717
     29          1           0       -2.089307    5.904103    1.580447
     30          1           0       -0.416387    5.423561    1.856383
     31          1           0       -2.335918    4.293284   -0.316807
     32          1           0       -0.995357    5.395078   -0.618542
     33          1           0       -1.547086    1.697038   -1.049752
     34          1           0        1.388510    4.179962    0.709207
     35          1           0        2.448038    1.868204    0.358931
     36          1           0        5.068034    1.724982    1.324538
     37          1           0        5.456072    0.582582    2.635585
     38          1           0        6.732517    1.563536    1.904007
     39          1           0        6.508038   -0.979691    1.134929
     40          1           0        6.851597    0.246444   -0.077210
     41          1           0        3.093607   -0.364350    1.238023
     42          1           0        5.676151   -0.941138   -2.056843
     43          1           0        3.281965   -1.408301   -2.867458
     44          8           0       -0.494577   -1.118817   -2.396665
     45          1           0       -0.994712   -1.959330   -2.278007
     46          1           0       -1.486172   -0.347739   -2.413952
     47          6           0       -2.775559   -1.543771    3.322103
     48          1           0       -3.147771   -1.599623    2.294547
     49          1           0       -3.102756   -2.443982    3.854629
     50          1           0       -3.250712   -0.679832    3.800218
     51          6           0       -1.233445   -1.406624    3.361099
     52          1           0       -0.891063   -1.258594    4.398535
     53          1           0       -0.915183   -0.517187    2.806314
     54          6           0       -0.492731   -2.639194    2.747081
     55          1           0       -0.844883   -3.548976    3.242033
     56          1           0        0.586529   -2.561676    2.905543
     57          6           0       -0.766125   -2.706611    1.256701
     58          8           0       -0.208198   -1.919527    0.422625
     59          7           0       -1.807251   -3.451286    0.844688
     60          1           0       -2.203995   -3.277712   -0.076575
     61          1           0       -2.370989   -3.968946    1.506895
     62         30           0        0.667153   -0.684644   -0.885986
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1747262      0.1052277      0.0892345
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2949.7696996356 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73596.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.65D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.46585075     A.U. after    1 cycles
            NFock=  1  Conv=0.41D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73596.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001068079    0.004331283   -0.001811774
      3        6          -0.000612449    0.000296985    0.000632569
      4        6          -0.001241027    0.006935268   -0.007577588
      5        8          -0.008503710    0.002996638    0.002395760
      6        8          -0.000926640   -0.006954404    0.005544668
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.002775625    0.002291381   -0.003046645
      9        6           0.001067417   -0.003190642   -0.001939701
     10        6          -0.000483733    0.000123468    0.002234167
     11        7          -0.000676542   -0.000404112    0.000064166
     12        6          -0.001073367   -0.001053985    0.001397458
     13        7           0.001246301    0.003165369   -0.003480180
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.001989980   -0.002680552    0.001645323
     16        6          -0.002572166   -0.002060781    0.000130077
     17        6           0.002194468    0.001309068   -0.003239352
     18        7          -0.001607439    0.001135101    0.001038668
     19        6          -0.001984727   -0.001614573   -0.001318150
     20        7           0.001620862    0.000770553    0.001736821
     21        1          -0.000567406   -0.000639193    0.000859264
     22        1           0.001283501    0.001604111    0.001319303
     23        1           0.000918983   -0.000134670    0.000517688
     24        1          -0.000620248   -0.000409330   -0.000011008
     25        1          -0.001312468   -0.000256158    0.000450295
     26        1          -0.000715562   -0.000917018   -0.000781334
     27        1           0.000364272   -0.002150522    0.000659730
     28        1          -0.000165346    0.000525238    0.001404977
     29        1          -0.000171670   -0.000969280    0.000594969
     30        1          -0.000841865   -0.001341647   -0.001043396
     31        1           0.000846892    0.000165688    0.000732634
     32        1          -0.000594187   -0.000680035   -0.000115798
     33        1          -0.000814574   -0.001598364    0.000998720
     34        1           0.000391841   -0.000052652   -0.000038721
     35        1           0.000116033    0.000363817    0.000287267
     36        1           0.001242492    0.000423092    0.000430796
     37        1          -0.001108468    0.000150061   -0.000697746
     38        1           0.000510661   -0.000595399    0.001270331
     39        1           0.001181477    0.001344985   -0.000257326
     40        1          -0.001325357    0.000657014   -0.000045608
     41        1          -0.000279047   -0.000529198   -0.000353130
     42        1          -0.000485936    0.000082377    0.000018171
     43        1          -0.000081184    0.000157770   -0.000206707
     44        8           0.010141341    0.003064491    0.002677415
     45        1           0.003887082   -0.002206575   -0.002218273
     46        1           0.003290615   -0.004369246   -0.000846925
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000497552    0.000670831   -0.000191869
     49        1          -0.000596132   -0.001168223    0.001601619
     50        1          -0.000058975   -0.000001318    0.000306796
     51        6           0.000296533    0.000034729    0.000140202
     52        1          -0.000939276   -0.003637610   -0.002819828
     53        1          -0.000988757    0.003103126   -0.000738016
     54        6           0.003522338   -0.002011735    0.001343835
     55        1           0.000549741   -0.002412933    0.000447113
     56        1           0.001094047    0.001209018    0.000951219
     57        6          -0.018354922    0.010082521    0.000548226
     58        8           0.016154243    0.000755314    0.006959296
     59        7          -0.003841059   -0.005287578    0.002999470
     60        1          -0.001190382    0.002247747   -0.008766326
     61        1           0.002537796   -0.003058061    0.000178264
     62       30          -0.003658429   -0.003213253   -0.006030537
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.018354922 RMS     0.003001796

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011255914 RMS     0.001994482
 Search for a local minimum.
 Step number  28 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   18   19
 ITU=  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 SLEqS3 Cycle:  1861 Max:0.477030E-01 RMS:0.563767E-02 Conv:0.858105E-07
 SLEqS3 Cycle:  1861 Max:0.477030E-01 RMS:0.563767E-02 Conv:0.858105E-07
 Iteration  1 RMS(Cart)=  0.03045650 RMS(Int)=  0.00550959
 SLEqS3 Cycle:  1861 Max:0.258857E-01 RMS:0.277822E-02 Conv:0.150911E-01
 SLEqS3 Cycle:   105 Max:0.475504E-01 RMS: 1557.52     Conv:0.150911E-01
 Iteration  2 RMS(Cart)=  0.00015917 RMS(Int)=  0.00546574
 SLEqS3 Cycle:    75 Max:0.480472E-01 RMS: 11.5809     Conv:0.112216E-03
 Iteration  3 RMS(Cart)=  0.00021014 RMS(Int)=  0.00545775
 SLEqS3 Cycle:    33 Max:0.494784E-01 RMS: 10.0690     Conv:0.975691E-04
 Iteration  4 RMS(Cart)=  0.00479850 RMS(Int)=  0.00534983
 SLEqS3 Cycle:  1861 Max:0.338317E-01 RMS:0.430134E-02 Conv:0.160598E-02
 SLEqS3 Cycle:   105 Max:0.491024E-01 RMS: 165.749     Conv:0.160598E-02
 Iteration  5 RMS(Cart)=  0.00014635 RMS(Int)=  0.00531764
 SLEqS3 Cycle:  1861 Max:0.198746E-01 RMS:0.232376E-02 Conv:0.819742E-04
 SLEqS3 Cycle:  1861 Max:0.199990E-01 RMS:0.232534E-02 Conv:0.819742E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-8.96D-02.
 ITry= 1 IFail=1 DXMaxC= 2.66D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.429327E-01 RMS:0.507390E-02 Conv:0.772295E-07
 SLEqS3 Cycle:  1861 Max:0.429327E-01 RMS:0.507390E-02 Conv:0.772295E-07
 Iteration  1 RMS(Cart)=  0.02745321 RMS(Int)=  0.00495725
 SLEqS3 Cycle:  1861 Max:0.220049E-01 RMS:0.213748E-02 Conv:0.128173E-01
 SLEqS3 Cycle:   105 Max:0.423256E-01 RMS: 1322.84     Conv:0.128173E-01
 Iteration  2 RMS(Cart)=  0.00014265 RMS(Int)=  0.00491808
 SLEqS3 Cycle:    45 Max:0.453928E-01 RMS: 71.9011     Conv:0.696668E-03
 Iteration  3 RMS(Cart)=  0.00556452 RMS(Int)=  0.00481133
 SLEqS3 Cycle:  1861 Max:0.180749E-01 RMS:0.209602E-02 Conv:0.246753E-02
 SLEqS3 Cycle:   105 Max:0.456721E-01 RMS: 254.669     Conv:0.246753E-02
 Iteration  4 RMS(Cart)=  0.00013322 RMS(Int)=  0.00478147
 SLEqS3 Cycle:  1861 Max:0.223532E-01 RMS:0.218398E-02 Conv:0.979407E-04
 SLEqS3 Cycle:   120 Max:0.456880E-01 RMS: 10.1089     Conv:0.979407E-04
 Iteration  5 RMS(Cart)=  0.00010515 RMS(Int)=  0.00476089
 SLEqS3 Cycle:  1861 Max:0.229165E-01 RMS:0.223116E-02 Conv:0.332852E-05
 SLEqS3 Cycle:  1861 Max:0.219095E-01 RMS:0.215537E-02 Conv:0.332852E-05
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.05D-01.
 ITry= 2 IFail=1 DXMaxC= 2.48D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.381624E-01 RMS:0.451014E-02 Conv:0.686484E-07
 SLEqS3 Cycle:  1861 Max:0.381624E-01 RMS:0.451014E-02 Conv:0.686484E-07
 Iteration  1 RMS(Cart)=  0.02443910 RMS(Int)=  0.00440544
 SLEqS3 Cycle:    75 Max:0.403556E-01 RMS: 1162.12     Conv:0.112600E-01
 Iteration  2 RMS(Cart)=  0.00549268 RMS(Int)=  0.00428289
 SLEqS3 Cycle:  1861 Max:0.191264E-01 RMS:0.246617E-02 Conv:0.356754E-02
 SLEqS3 Cycle:   105 Max:0.401669E-01 RMS: 368.199     Conv:0.356754E-02
 Iteration  3 RMS(Cart)=  0.00012435 RMS(Int)=  0.00425403
 SLEqS3 Cycle:    30 Max:0.406901E-01 RMS: 2.70854     Conv:0.262498E-04
 New curvilinear step failed, DQL= 2.77D-04 SP=-4.23D-01.
 ITry= 3 IFail=1 DXMaxC= 2.24D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.333921E-01 RMS:0.394637E-02 Conv:0.600674E-07
 SLEqS3 Cycle:  1861 Max:0.333921E-01 RMS:0.394637E-02 Conv:0.600674E-07
 Iteration  1 RMS(Cart)=  0.02141467 RMS(Int)=  0.00385409
 SLEqS3 Cycle:    60 Max:0.353252E-01 RMS: 1004.63     Conv:0.973404E-02
 Iteration  2 RMS(Cart)=  0.00474149 RMS(Int)=  0.00374885
 SLEqS3 Cycle:  1861 Max:0.147635E-01 RMS:0.176614E-02 Conv:0.294668E-02
 SLEqS3 Cycle:   109 Max:0.298513E-01 RMS: 304.124     Conv:0.294668E-02
 Iteration  3 RMS(Cart)=  0.00480886 RMS(Int)=  0.00405033
 SLEqS3 Cycle:    45 Max:0.370558E-01 RMS: 88.9904     Conv:0.862241E-03
 Iteration  4 RMS(Cart)=  0.00482193 RMS(Int)=  0.00374797
 SLEqS3 Cycle:  1861 Max:0.137966E-01 RMS:0.163788E-02 Conv:0.108183E-02
 SLEqS3 Cycle:   293 Max:0.136520E-01 RMS:0.163471E-02 Conv:0.108183E-02
 New curvilinear step failed, DQL= 7.02D+00 SP=-9.68D-02.
 ITry= 4 IFail=1 DXMaxC= 1.98D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.286223E-01 RMS:0.338270E-02 Conv:0.514863E-07
 SLEqS3 Cycle:  1861 Max:0.286223E-01 RMS:0.338270E-02 Conv:0.514863E-07
 Iteration  1 RMS(Cart)=  0.01838077 RMS(Int)=  0.00330307
 SLEqS3 Cycle:    60 Max:0.309564E-01 RMS: 937.302     Conv:0.908166E-02
 Iteration  2 RMS(Cart)=  0.00402132 RMS(Int)=  0.00321419
 SLEqS3 Cycle:  1861 Max:0.156820E-01 RMS:0.152031E-02 Conv:0.330057E-03
 SLEqS3 Cycle:   105 Max:0.306172E-01 RMS: 34.0650     Conv:0.330057E-03
 Iteration  3 RMS(Cart)=  0.00009682 RMS(Int)=  0.00319177
 SLEqS3 Cycle:  1861 Max:0.686012E-01 RMS:0.960180E-02 Conv:0.133310E-04
 SLEqS3 Cycle:  1861 Max:0.120146E-01 RMS:0.140604E-02 Conv:0.133310E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-9.69D-02.
 ITry= 5 IFail=1 DXMaxC= 1.68D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.238519E-01 RMS:0.281892E-02 Conv:0.429053E-07
 SLEqS3 Cycle:  1861 Max:0.238519E-01 RMS:0.281892E-02 Conv:0.429053E-07
 Iteration  1 RMS(Cart)=  0.01533725 RMS(Int)=  0.00275238
 SLEqS3 Cycle:   344 Max:0.966968E-02 RMS:0.117908E-02 Conv:0.682056E-02
 New curvilinear step failed, DQL= 7.02D+00 SP=-8.78D-02.
 ITry= 6 IFail=1 DXMaxC= 1.15D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.190815E-01 RMS:0.225513E-02 Conv:0.343242E-07
 SLEqS3 Cycle:  1861 Max:0.190815E-01 RMS:0.225513E-02 Conv:0.343242E-07
 Iteration  1 RMS(Cart)=  0.01228495 RMS(Int)=  0.00220188
 SLEqS3 Cycle:    60 Max:0.208733E-01 RMS: 651.558     Conv:0.631302E-02
 Iteration  2 RMS(Cart)=  0.00262923 RMS(Int)=  0.00214402
 SLEqS3 Cycle:  1861 Max:0.100953E-01 RMS:0.980522E-03 Conv:0.511764E-03
 SLEqS3 Cycle:   105 Max:0.201655E-01 RMS: 52.8181     Conv:0.511764E-03
 Iteration  3 RMS(Cart)=  0.00006069 RMS(Int)=  0.00212989
 SLEqS3 Cycle:  1861 Max:0.989414E-02 RMS:0.980544E-03 Conv:0.433395E-05
 SLEqS3 Cycle:  1861 Max:0.100606E-01 RMS:0.978500E-03 Conv:0.433395E-05
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.07D-01.
 ITry= 7 IFail=1 DXMaxC= 1.12D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.143111E-01 RMS:0.169135E-02 Conv:0.257432E-07
 SLEqS3 Cycle:  1861 Max:0.143111E-01 RMS:0.169135E-02 Conv:0.257432E-07
 Iteration  1 RMS(Cart)=  0.00922455 RMS(Int)=  0.00165148
 SLEqS3 Cycle:    60 Max:0.154694E-01 RMS: 452.452     Conv:0.438385E-02
 Iteration  2 RMS(Cart)=  0.00194368 RMS(Int)=  0.00160845
 SLEqS3 Cycle:  1861 Max:0.582362E-02 RMS:0.709759E-03 Conv:0.140189E-03
 SLEqS3 Cycle:   105 Max:0.149617E-01 RMS: 14.4690     Conv:0.140189E-03
 Iteration  3 RMS(Cart)=  0.00004869 RMS(Int)=  0.00159718
 SLEqS3 Cycle:  1861 Max:0.592362E-02 RMS:0.706129E-03 Conv:0.854440E-05
 SLEqS3 Cycle:  1861 Max:0.584303E-02 RMS:0.707757E-03 Conv:0.854440E-05
 New curvilinear step failed, DQL= 7.02D+00 SP=-9.79D-02.
 ITry= 8 IFail=1 DXMaxC= 8.38D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.954075E-02 RMS:0.112757E-02 Conv:0.171621E-07
 SLEqS3 Cycle:  1861 Max:0.954075E-02 RMS:0.112757E-02 Conv:0.171621E-07
 Iteration  1 RMS(Cart)=  0.00615653 RMS(Int)=  0.00110110
 SLEqS3 Cycle:    45 Max:0.103131E-01 RMS: 297.093     Conv:0.287855E-02
 Iteration  2 RMS(Cart)=  0.00128573 RMS(Int)=  0.00107260
 SLEqS3 Cycle:  1861 Max:0.503932E-02 RMS:0.496960E-03 Conv:0.904670E-04
 SLEqS3 Cycle:   105 Max:0.100851E-01 RMS: 9.33716     Conv:0.904670E-04
 Iteration  3 RMS(Cart)=  0.00003267 RMS(Int)=  0.00106503
 SLEqS3 Cycle:  1861 Max:0.103171E-01 RMS:0.122474E-02 Conv:0.617698E-06
 SLEqS3 Cycle:  1861 Max:0.387720E-02 RMS:0.474823E-03 Conv:0.617698E-06
 New curvilinear step failed, DQL= 7.02D+00 SP=-9.74D-02.
 ITry= 9 IFail=1 DXMaxC= 5.58D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.477038E-02 RMS:0.563783E-03 Conv:0.858105E-08
 SLEqS3 Cycle:  1861 Max:0.477038E-02 RMS:0.563783E-03 Conv:0.858105E-08
 Iteration  1 RMS(Cart)=  0.00308149 RMS(Int)=  0.00055064
 SLEqS3 Cycle:    60 Max:0.489808E-02 RMS: 132.532     Conv:0.128410E-02
 Iteration  2 RMS(Cart)=  0.00075241 RMS(Int)=  0.00053225
 SLEqS3 Cycle:  1861 Max:0.194390E-02 RMS:0.234829E-03 Conv:0.293069E-03
 SLEqS3 Cycle:    75 Max:0.514400E-02 RMS: 30.2475     Conv:0.293069E-03
 Iteration  3 RMS(Cart)=  0.00001386 RMS(Int)=  0.00052944
 SLEqS3 Cycle:  1861 Max:0.264623E-02 RMS:0.272105E-03 Conv:0.114079E-04
 SLEqS3 Cycle:   105 Max:0.502305E-02 RMS: 1.17749     Conv:0.114079E-04
 New curvilinear step failed, DQL= 7.25D-04 SP=-7.45D-01.
 ITry=10 IFail=1 DXMaxC= 2.88D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01470108 RMS(Int)=  0.37919255 XScale=  0.02381464
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00294022 RMS(Int)=  0.37950241 XScale=  0.02379690
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00058804 RMS(Int)=  0.37956497 XScale=  0.02379331
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00011761 RMS(Int)=  0.37957758 XScale=  0.02379259
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00002352 RMS(Int)=  0.38023796 XScale=  0.02379245
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00000470 RMS(Int)=  0.38069669 XScale=  0.02379242
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00000094 RMS(Int)=  0.37885977 XScale=  0.02379242
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00000019 RMS(Int)=  0.37885968 XScale=  0.02379242
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000004 RMS(Int)=  0.00901143 XScale=************
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000096 RMS(Int)=  0.00000130 XScale=  2.81017692
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41441   0.00019   0.00000   0.00000   0.00000  -8.41441
    Y1        1.14106   0.00104   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735  -0.00172   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00171   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114  -0.00172   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690  -0.00210   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00079   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936  -0.00164   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561   0.00052   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00342   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52322  -0.00328   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750   0.00024   0.00000   0.00000   0.00000   6.28750
    R1        2.90630   0.00464   0.00000   0.02136   0.00000   2.90630
    R2        2.07253   0.00114   0.00000   0.00521   0.00000   2.07253
    R3        2.06973   0.00168   0.00000   0.00768   0.00000   2.06973
    R4        2.07306   0.00097   0.00000   0.00446   0.00000   2.07306
    R5        2.91408   0.00463   0.00000   0.02108   0.00000   2.91408
    R6        2.07483   0.00046   0.00000   0.00210   0.00000   2.07483
    R7        2.07663  -0.00112   0.00000  -0.00513   0.00000   2.07663
    R8        2.86585   0.00304   0.00000   0.01392   0.00000   2.86585
    R9        2.06830   0.00069   0.00000   0.00315   0.00000   2.06830
   R10        2.08019  -0.00105   0.00000  -0.00483   0.00000   2.08019
   R11        2.53668   0.00007   0.00000   0.00063   0.00000   2.53668
   R12        2.39680   0.00756   0.00000   0.03451   0.00000   2.39680
   R13        2.18159   0.01079   0.00000   0.04971   0.00000   2.18159
   R14        3.94166   0.00379   0.00000   0.01712   0.00000   3.94166
   R15        2.91875   0.00313   0.00000   0.01444   0.00000   2.91875
   R16        2.07017   0.00047   0.00000   0.00215   0.00000   2.07017
   R17        2.07298  -0.00061   0.00000  -0.00278   0.00000   2.07298
   R18        2.08048  -0.00154   0.00000  -0.00709   0.00000   2.08048
   R19        2.83204   0.00134   0.00000   0.00644   0.00000   2.83204
   R20        2.07143  -0.00107   0.00000  -0.00491   0.00000   2.07143
   R21        2.08015  -0.00066   0.00000  -0.00301   0.00000   2.08015
   R22        2.61714  -0.00118   0.00000  -0.00530   0.00000   2.61714
   R23        2.65395  -0.00023   0.00000  -0.00100   0.00000   2.65395
   R24        2.66269  -0.00142   0.00000  -0.00641   0.00000   2.66269
   R25        2.04061   0.00073   0.00000   0.00333   0.00000   2.04061
   R26        2.58336  -0.00089   0.00000  -0.00392   0.00000   2.58336
   R27        1.91257   0.00013   0.00000   0.00058   0.00000   1.91257
   R28        2.54247  -0.00093   0.00000  -0.00422   0.00000   2.54247
   R29        2.03456   0.00008   0.00000   0.00039   0.00000   2.03456
   R30        3.91492  -0.00085   0.00000  -0.00366   0.00000   3.91492
   R31        2.93053   0.00149   0.00000   0.00673   0.00000   2.93053
   R32        2.07480  -0.00068   0.00000  -0.00311   0.00000   2.07480
   R33        2.07182  -0.00022   0.00000  -0.00103   0.00000   2.07182
   R34        2.06822   0.00045   0.00000   0.00207   0.00000   2.06822
   R35        2.83866   0.00259   0.00000   0.01172   0.00000   2.83866
   R36        2.07985  -0.00081   0.00000  -0.00371   0.00000   2.07985
   R37        2.07745  -0.00074   0.00000  -0.00339   0.00000   2.07745
   R38        2.62250  -0.00293   0.00000  -0.01372   0.00000   2.62250
   R39        2.65127   0.00028   0.00000   0.00132   0.00000   2.65127
   R40        2.66211  -0.00210   0.00000  -0.00984   0.00000   2.66211
   R41        2.03752  -0.00028   0.00000  -0.00128   0.00000   2.03752
   R42        2.58831   0.00036   0.00000   0.00178   0.00000   2.58831
   R43        1.91551  -0.00042   0.00000  -0.00194   0.00000   1.91551
   R44        2.53832  -0.00151   0.00000  -0.00689   0.00000   2.53832
   R45        2.03811   0.00017   0.00000   0.00080   0.00000   2.03811
   R46        3.91603  -0.00152   0.00000  -0.00714   0.00000   3.91603
   R47        1.86181   0.00170   0.00000   0.00777   0.00000   1.86181
   R48        2.37394   0.00480   0.00000   0.02215   0.00000   2.37394
   R49        3.69357  -0.00518   0.00000  -0.02373   0.00000   3.69357
   R50        2.06796   0.00031   0.00000   0.00143   0.00000   2.06796
   R51        2.07097   0.00189   0.00000   0.00866   0.00000   2.07097
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   D106      -0.27908   0.00029   0.00000   0.00140   0.00000  -0.27908
   D107       0.92254  -0.00151   0.00000  -0.00662   0.00000   0.92254
   D108       3.10648   0.00132   0.00000   0.00632   0.00000   3.10648
   D109      -1.18736   0.00044   0.00000   0.00244   0.00000  -1.18736
   D110      -1.90134  -0.00176   0.00000  -0.00795   0.00000  -1.90134
   D111       0.28261   0.00107   0.00000   0.00498   0.00000   0.28261
   D112       2.27195   0.00018   0.00000   0.00111   0.00000   2.27195
   D113      -0.38772  -0.00142   0.00000  -0.00647   0.00000  -0.38772
   D114       1.62962  -0.00186   0.00000  -0.00870   0.00000   1.62962
   D115       0.61182  -0.00114   0.00000  -0.00522   0.00000   0.61182
   D116      -1.45188   0.00351   0.00000   0.01583   0.00000  -1.45188
   D117      -2.37166   0.00046   0.00000   0.00187   0.00000  -2.37166
   D118       1.79986  -0.00108   0.00000  -0.00545   0.00000   1.79986
   D119      -0.30256  -0.00403   0.00000  -0.01879   0.00000  -0.30256
   D120      -0.49265  -0.00149   0.00000  -0.00709   0.00000  -0.49265
   D121      -2.60431  -0.00303   0.00000  -0.01442   0.00000  -2.60431
   D122       1.57645  -0.00598   0.00000  -0.02775   0.00000   1.57645
   D123       3.05044   0.00011   0.00000   0.00048   0.00000   3.05044
   D124       1.01094   0.00075   0.00000   0.00344   0.00000   1.01094
   D125      -1.09547  -0.00176   0.00000  -0.00804   0.00000  -1.09547
   D126      -1.12540   0.00082   0.00000   0.00375   0.00000  -1.12540
   D127       3.11829   0.00146   0.00000   0.00671   0.00000   3.11829
   D128       1.01189  -0.00105   0.00000  -0.00477   0.00000   1.01189
   D129       0.96179   0.00021   0.00000   0.00093   0.00000   0.96179
   D130      -1.07771   0.00085   0.00000   0.00389   0.00000  -1.07771
   D131       3.09907  -0.00166   0.00000  -0.00759   0.00000   3.09907
   D132      -0.94381  -0.00058   0.00000  -0.00279   0.00000  -0.94381
   D133      -3.01806   0.00023   0.00000   0.00089   0.00000  -3.01806
   D134       1.16803   0.00043   0.00000   0.00187   0.00000   1.16803
   D135       1.20325  -0.00090   0.00000  -0.00415   0.00000   1.20325
   D136      -0.87099  -0.00009   0.00000  -0.00046   0.00000  -0.87099
   D137      -2.96809   0.00011   0.00000   0.00052   0.00000  -2.96809
   D138      -3.07701  -0.00084   0.00000  -0.00388   0.00000  -3.07701
   D139       1.13193  -0.00003   0.00000  -0.00020   0.00000   1.13193
   D140      -0.96516   0.00017   0.00000   0.00078   0.00000  -0.96516
   D141       1.31341  -0.00038   0.00000  -0.00220   0.00000   1.31341
   D142      -1.61157  -0.00492   0.00000  -0.02293   0.00000  -1.61157
   D143      -2.87353   0.00266   0.00000   0.01198   0.00000  -2.87353
   D144       0.48467  -0.00188   0.00000  -0.00875   0.00000   0.48467
   D145      -0.80386   0.00186   0.00000   0.00834   0.00000  -0.80386
   D146       2.55434  -0.00268   0.00000  -0.01239   0.00000   2.55434
   D147      -0.54300  -0.00693   0.00000  -0.03218   0.00000  -0.54299
   D148       2.37998  -0.00121   0.00000  -0.00601   0.00000   2.37999
   D149       2.78832   0.00277   0.00000   0.01258   0.00000   2.78832
   D150      -0.02973  -0.00088   0.00000  -0.00413   0.00000  -0.02973
   D151      -0.14499  -0.00146   0.00000  -0.00659   0.00000  -0.14499
   D152      -2.96303  -0.00510   0.00000  -0.02330   0.00000  -2.96303
   D153      -0.35656  -0.00290   0.00000  -0.01369   0.00000  -0.35656
   D154       1.61014  -0.00202   0.00000  -0.00955   0.00000   1.61013
   D155      -2.37615  -0.00322   0.00000  -0.01496   0.00000  -2.37616
         Item               Value     Threshold  Converged?
 Maximum Force            0.010899     0.000450     NO 
 RMS     Force            0.002000     0.000300     NO 
 Maximum Displacement     0.000004     0.001800     YES
 RMS     Displacement     0.000001     0.001200     YES
 Predicted change in Energy=-2.077593D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.344305    0.845712    0.810806
      2          6           0       -4.839717    0.921094   -0.643210
      3          6           0       -4.749168   -0.416506   -1.405179
      4          6           0       -3.322890   -0.861871   -1.664583
      5          8           0       -2.524752    0.092562   -2.168512
      6          8           0       -2.921577   -2.051506   -1.484646
      7          6           0       -1.391017    5.062593    1.493239
      8          6           0       -1.334118    4.572416    0.029654
      9          6           0       -0.433125    3.383981   -0.117962
     10          6           0       -0.661499    2.098551   -0.580082
     11          7           0        0.903888    3.385233    0.311877
     12          6           0        1.432457    2.138428    0.124987
     13          7           0        0.499062    1.321114   -0.395511
     14          6           0        5.814255    1.007595    1.690561
     15          6           0        6.086298   -0.094851    0.634394
     16          6           0        4.849059   -0.495371   -0.117463
     17          6           0        3.516691   -0.558743    0.265526
     18          7           0        4.853322   -0.872184   -1.468901
     19          6           0        3.566201   -1.115307   -1.869174
     20          7           0        2.724522   -0.928284   -0.839203
     21          1           0       -4.821988    0.012558    1.340432
     22          1           0       -4.599212    1.764330    1.350019
     23          1           0       -3.257895    0.701744    0.860129
     24          1           0       -5.886417    1.252550   -0.650384
     25          1           0       -4.263725    1.673507   -1.199711
     26          1           0       -5.273852   -1.212398   -0.867420
     27          1           0       -5.227713   -0.286367   -2.387928
     28          1           0       -1.732028    4.258692    2.154715
     29          1           0       -2.089305    5.904104    1.580445
     30          1           0       -0.416385    5.423562    1.856382
     31          1           0       -2.335917    4.293285   -0.316809
     32          1           0       -0.995356    5.395078   -0.618544
     33          1           0       -1.547085    1.697038   -1.049752
     34          1           0        1.388511    4.179962    0.709206
     35          1           0        2.448038    1.868203    0.358931
     36          1           0        5.068035    1.724981    1.324537
     37          1           0        5.456073    0.582582    2.635585
     38          1           0        6.732518    1.563536    1.904006
     39          1           0        6.508038   -0.979692    1.134929
     40          1           0        6.851597    0.246442   -0.077211
     41          1           0        3.093607   -0.364350    1.238024
     42          1           0        5.676150   -0.941141   -2.056843
     43          1           0        3.281965   -1.408303   -2.867457
     44          8           0       -0.494577   -1.118818   -2.396664
     45          1           0       -0.994712   -1.959331   -2.278007
     46          1           0       -1.486172   -0.347740   -2.413952
     47          6           0       -2.775561   -1.543768    3.322103
     48          1           0       -3.147773   -1.599621    2.294547
     49          1           0       -3.102758   -2.443979    3.854629
     50          1           0       -3.250714   -0.679829    3.800217
     51          6           0       -1.233447   -1.406622    3.361099
     52          1           0       -0.891066   -1.258591    4.398536
     53          1           0       -0.915185   -0.517185    2.806314
     54          6           0       -0.492733   -2.639192    2.747082
     55          1           0       -0.844885   -3.548974    3.242034
     56          1           0        0.586527   -2.561674    2.905545
     57          6           0       -0.766127   -2.706610    1.256703
     58          8           0       -0.208199   -1.919526    0.422626
     59          7           0       -1.807253   -3.451285    0.844689
     60          1           0       -2.203996   -3.277711   -0.076574
     61          1           0       -2.370991   -3.968944    1.506897
     62         30           0        0.667153   -0.684645   -0.885985
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1747262      0.1052277      0.0892345
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2949.7697581899 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73596.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.65D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.46585075     A.U. after    1 cycles
            NFock=  1  Conv=0.37D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73596.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001068106    0.004331297   -0.001811750
      3        6          -0.000612474    0.000297005    0.000632561
      4        6          -0.001241009    0.006935209   -0.007577605
      5        8          -0.008503687    0.002996655    0.002395751
      6        8          -0.000926635   -0.006954397    0.005544662
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.002775615    0.002291388   -0.003046623
      9        6           0.001067387   -0.003190651   -0.001939722
     10        6          -0.000483715    0.000123453    0.002234176
     11        7          -0.000676530   -0.000404099    0.000064177
     12        6          -0.001073357   -0.001054024    0.001397451
     13        7           0.001246281    0.003165395   -0.003480187
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.001989990   -0.002680547    0.001645332
     16        6          -0.002572199   -0.002060780    0.000130097
     17        6           0.002194472    0.001309063   -0.003239380
     18        7          -0.001607437    0.001135097    0.001038644
     19        6          -0.001984742   -0.001614581   -0.001318164
     20        7           0.001620877    0.000770559    0.001736856
     21        1          -0.000567406   -0.000639185    0.000859260
     22        1           0.001283504    0.001604109    0.001319305
     23        1           0.000918974   -0.000134669    0.000517687
     24        1          -0.000620250   -0.000409330   -0.000010999
     25        1          -0.001312471   -0.000256167    0.000450293
     26        1          -0.000715559   -0.000917014   -0.000781330
     27        1           0.000364278   -0.002150519    0.000659725
     28        1          -0.000165345    0.000525238    0.001404974
     29        1          -0.000171670   -0.000969281    0.000594967
     30        1          -0.000841862   -0.001341647   -0.001043397
     31        1           0.000846893    0.000165688    0.000732635
     32        1          -0.000594185   -0.000680034   -0.000115799
     33        1          -0.000814564   -0.001598358    0.000998725
     34        1           0.000391843   -0.000052647   -0.000038718
     35        1           0.000116030    0.000363823    0.000287266
     36        1           0.001242491    0.000423092    0.000430794
     37        1          -0.001108468    0.000150060   -0.000697744
     38        1           0.000510662   -0.000595399    0.001270331
     39        1           0.001181478    0.001344984   -0.000257322
     40        1          -0.001325356    0.000657013   -0.000045612
     41        1          -0.000279037   -0.000529202   -0.000353138
     42        1          -0.000485933    0.000082378    0.000018173
     43        1          -0.000081184    0.000157770   -0.000206707
     44        8           0.010141364    0.003064484    0.002677422
     45        1           0.003887080   -0.002206573   -0.002218272
     46        1           0.003290606   -0.004369242   -0.000846928
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000497547    0.000670825   -0.000191866
     49        1          -0.000596131   -0.001168223    0.001601619
     50        1          -0.000058970   -0.000001319    0.000306794
     51        6           0.000296524    0.000034731    0.000140185
     52        1          -0.000939272   -0.003637609   -0.002819829
     53        1          -0.000988759    0.003103121   -0.000738012
     54        6           0.003522320   -0.002011716    0.001343847
     55        1           0.000549743   -0.002412937    0.000447110
     56        1           0.001094040    0.001209019    0.000951223
     57        6          -0.018354865    0.010082601    0.000548184
     58        8           0.016154212    0.000755267    0.006959357
     59        7          -0.003841077   -0.005287604    0.002999458
     60        1          -0.001190385    0.002247752   -0.008766332
     61        1           0.002537786   -0.003058066    0.000178277
     62       30          -0.003658430   -0.003213257   -0.006030535
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.018354865 RMS     0.003001795

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011243259 RMS     0.001992639
 Search for a local minimum.
 Step number  29 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   18   19
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 SLEqS3 Cycle:  1861 Max:0.477538E-01 RMS:0.564370E-02 Conv:0.770500E-07
 SLEqS3 Cycle:  1861 Max:0.477538E-01 RMS:0.564370E-02 Conv:0.770500E-07
 Iteration  1 RMS(Cart)=  0.03048669 RMS(Int)=  0.00550108
 SLEqS3 Cycle:   726 Max:0.194082E-01 RMS: 1054.26     Conv:0.102150E-01
 New curvilinear step failed, DQL= 7.02D+00 SP=-8.50D-02.
 ITry= 1 IFail=1 DXMaxC= 2.29D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.429784E-01 RMS:0.507933E-02 Conv:0.693450E-07
 SLEqS3 Cycle:  1861 Max:0.429784E-01 RMS:0.507933E-02 Conv:0.693450E-07
 Iteration  1 RMS(Cart)=  0.02748048 RMS(Int)=  0.00494958
 SLEqS3 Cycle:   165 Max:0.175978E-01 RMS: 931.972     Conv:0.903004E-02
 New curvilinear step failed, DQL= 7.02D+00 SP=-8.57D-02.
 ITry= 2 IFail=1 DXMaxC= 2.06D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.382030E-01 RMS:0.451496E-02 Conv:0.616400E-07
 SLEqS3 Cycle:  1861 Max:0.382030E-01 RMS:0.451496E-02 Conv:0.616400E-07
 Iteration  1 RMS(Cart)=  0.02446341 RMS(Int)=  0.00439862
 SLEqS3 Cycle:  1861 Max:0.209315E-01 RMS:0.204266E-02 Conv:0.875491E-02
 SLEqS3 Cycle:   105 Max:0.387148E-01 RMS: 903.576     Conv:0.875491E-02
 Iteration  2 RMS(Cart)=  0.00012563 RMS(Int)=  0.00436423
 SLEqS3 Cycle:    29 Max:0.386427E-01 RMS:0.485282E-02 Conv:0.564279E-03
 Iteration  3 RMS(Cart)=  0.00085574 RMS(Int)=  0.00433421
 SLEqS3 Cycle:  1861 Max:0.374617E-01 RMS:0.665677E-02 Conv:0.411183E-05
 SLEqS3 Cycle:  1861 Max:0.155673E-01 RMS:0.188096E-02 Conv:0.411183E-05
 New curvilinear step failed, DQL= 7.02D+00 SP=-8.91D-02.
 ITry= 3 IFail=1 DXMaxC= 1.90D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.334276E-01 RMS:0.395059E-02 Conv:0.539350E-07
 SLEqS3 Cycle:  1861 Max:0.334276E-01 RMS:0.395059E-02 Conv:0.539350E-07
 Iteration  1 RMS(Cart)=  0.02143600 RMS(Int)=  0.00384812
 SLEqS3 Cycle:    60 Max:0.353625E-01 RMS: 698.086     Conv:0.676386E-02
 Iteration  2 RMS(Cart)=  0.00474762 RMS(Int)=  0.00374246
 SLEqS3 Cycle:    30 Max:0.361952E-01 RMS: 241.914     Conv:0.234395E-02
 Iteration  3 RMS(Cart)=  0.00002918 RMS(Int)=  0.00374245
 SLEqS3 Cycle:    15 Max:0.347236E-01 RMS: 199.063     Conv:0.192875E-02
 Iteration  4 RMS(Cart)=  0.00000132 RMS(Int)=  0.00374245
 SLEqS3 Cycle:    15 Max:0.354850E-01 RMS: 219.633     Conv:0.212806E-02
 New curvilinear step failed, DQL= 2.86D-03 SP=-4.51D-04.
 ITry= 4 IFail=1 DXMaxC= 1.96D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.286527E-01 RMS:0.338632E-02 Conv:0.462300E-07
 SLEqS3 Cycle:  1861 Max:0.286527E-01 RMS:0.338632E-02 Conv:0.462300E-07
 Iteration  1 RMS(Cart)=  0.01839916 RMS(Int)=  0.00329794
 SLEqS3 Cycle:  1861 Max:0.151009E-01 RMS:0.146074E-02 Conv:0.545556E-02
 SLEqS3 Cycle:   105 Max:0.279598E-01 RMS: 563.059     Conv:0.545556E-02
 Iteration  2 RMS(Cart)=  0.00009362 RMS(Int)=  0.00327244
 SLEqS3 Cycle:    45 Max:0.268959E-01 RMS: 45.6470     Conv:0.442284E-03
 Iteration  3 RMS(Cart)=  0.00142790 RMS(Int)=  0.00333631
 SLEqS3 Cycle:    30 Max:0.284549E-01 RMS: 175.437     Conv:0.169984E-02
 Iteration  4 RMS(Cart)=  0.00082595 RMS(Int)=  0.00329730
 SLEqS3 Cycle:  1861 Max:0.155581E-01 RMS:0.150105E-02 Conv:0.422392E-03
 SLEqS3 Cycle:  1861 Max:0.153284E-01 RMS:0.149631E-02 Conv:0.422392E-03
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.33D-01.
 ITry= 5 IFail=1 DXMaxC= 1.34D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.238773E-01 RMS:0.282193E-02 Conv:0.385250E-07
 SLEqS3 Cycle:  1861 Max:0.238773E-01 RMS:0.282193E-02 Conv:0.385250E-07
 Iteration  1 RMS(Cart)=  0.01535262 RMS(Int)=  0.00274810
 SLEqS3 Cycle:   659 Max:0.952061E-02 RMS:0.117990E-02 Conv:0.517350E-02
 New curvilinear step failed, DQL= 7.02D+00 SP=-8.64D-02.
 ITry= 6 IFail=1 DXMaxC= 1.15D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.191018E-01 RMS:0.225755E-02 Conv:0.308200E-07
 SLEqS3 Cycle:  1861 Max:0.191018E-01 RMS:0.225755E-02 Conv:0.308200E-07
 Iteration  1 RMS(Cart)=  0.01229726 RMS(Int)=  0.00219846
 SLEqS3 Cycle:    60 Max:0.205375E-01 RMS: 426.803     Conv:0.413534E-02
 Iteration  2 RMS(Cart)=  0.00211116 RMS(Int)=  0.00214280
 SLEqS3 Cycle:  1861 Max:0.784446E-02 RMS:0.944798E-03 Conv:0.373229E-03
 SLEqS3 Cycle:  1861 Max:0.102451E-01 RMS:0.995413E-03 Conv:0.373229E-03
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.39D-01.
 ITry= 7 IFail=1 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.143264E-01 RMS:0.169316E-02 Conv:0.231150E-07
 SLEqS3 Cycle:  1861 Max:0.143264E-01 RMS:0.169316E-02 Conv:0.231150E-07
 Iteration  1 RMS(Cart)=  0.00923382 RMS(Int)=  0.00164891
 SLEqS3 Cycle:    60 Max:0.151526E-01 RMS: 276.112     Conv:0.267527E-02
 Iteration  2 RMS(Cart)=  0.00195752 RMS(Int)=  0.00160574
 SLEqS3 Cycle:  1861 Max:0.771722E-02 RMS:0.753732E-03 Conv:0.856297E-03
 SLEqS3 Cycle:   105 Max:0.149853E-01 RMS: 88.3776     Conv:0.856297E-03
 Iteration  3 RMS(Cart)=  0.00004670 RMS(Int)=  0.00159488
 SLEqS3 Cycle:  1861 Max:0.586135E-02 RMS:0.707182E-03 Conv:0.327812E-04
 SLEqS3 Cycle:  1861 Max:0.759335E-02 RMS:0.741880E-03 Conv:0.327812E-04
 New curvilinear step failed, DQL= 7.02D+00 SP=-6.59D-02.
 ITry= 8 IFail=1 DXMaxC= 8.39D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.955092E-02 RMS:0.112877E-02 Conv:0.154100E-07
 SLEqS3 Cycle:  1861 Max:0.955092E-02 RMS:0.112877E-02 Conv:0.154100E-07
 Iteration  1 RMS(Cart)=  0.00616274 RMS(Int)=  0.00109939
 SLEqS3 Cycle:    45 Max:0.102116E-01 RMS: 190.266     Conv:0.184349E-02
 Iteration  2 RMS(Cart)=  0.00127153 RMS(Int)=  0.00107079
 SLEqS3 Cycle:  1861 Max:0.382638E-02 RMS:0.484456E-03 Conv:0.117092E-03
 SLEqS3 Cycle:   105 Max:0.101033E-01 RMS: 12.0851     Conv:0.117092E-03
 Iteration  3 RMS(Cart)=  0.00003215 RMS(Int)=  0.00106334
 SLEqS3 Cycle:  1861 Max:0.102088E-01 RMS:0.150769E-02 Conv:0.214837E-05
 SLEqS3 Cycle:  1861 Max:0.393315E-02 RMS:0.471918E-03 Conv:0.214837E-05
 New curvilinear step failed, DQL= 7.02D+00 SP=-9.86D-02.
 ITry= 9 IFail=1 DXMaxC= 5.58D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.477545E-02 RMS:0.564386E-03 Conv:0.770500E-08
 SLEqS3 Cycle:  1861 Max:0.477545E-02 RMS:0.564386E-03 Conv:0.770500E-08
 Iteration  1 RMS(Cart)=  0.00308459 RMS(Int)=  0.00054978
 SLEqS3 Cycle:    60 Max:0.505005E-02 RMS: 88.1381     Conv:0.853972E-03
 Iteration  2 RMS(Cart)=  0.00064229 RMS(Int)=  0.00053556
 SLEqS3 Cycle:    30 Max:0.517159E-02 RMS: 31.7031     Conv:0.307172E-03
 Iteration  3 RMS(Cart)=  0.00000713 RMS(Int)=  0.00053556
 SLEqS3 Cycle:    15 Max:0.510763E-02 RMS: 28.0745     Conv:0.272014E-03
 New curvilinear step failed, DQL= 3.50D-04 SP=-8.82D-03.
 ITry=10 IFail=1 DXMaxC= 2.80D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01468973 RMS(Int)=  0.37919146 XScale=  0.02381657
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00293795 RMS(Int)=  0.37950158 XScale=  0.02379880
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00058759 RMS(Int)=  0.37956409 XScale=  0.02379522
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00011752 RMS(Int)=  0.37885653 XScale=  0.02379451
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00002350 RMS(Int)=  0.37885915 XScale=  0.02379436
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00000470 RMS(Int)=  0.37885970 XScale=  0.02379433
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00000094 RMS(Int)=  0.37885977 XScale=  0.02379433
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00000019 RMS(Int)=  0.37885981 XScale=  0.02379433
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000004 RMS(Int)=  0.00901216 XScale=************
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000078 RMS(Int)=  0.00000100 XScale=  4.22424688
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41441   0.00019   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00103   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735  -0.00172   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00171   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114  -0.00173   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690  -0.00210   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00078   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936  -0.00164   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561   0.00052   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00341   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00327   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750   0.00023   0.00000   0.00000   0.00000   6.28750
    R1        2.90630   0.00464   0.00000   0.02138   0.00000   2.90630
    R2        2.07253   0.00114   0.00000   0.00521   0.00000   2.07253
    R3        2.06973   0.00168   0.00000   0.00769   0.00000   2.06973
    R4        2.07306   0.00097   0.00000   0.00447   0.00000   2.07306
    R5        2.91408   0.00463   0.00000   0.02112   0.00000   2.91408
    R6        2.07483   0.00046   0.00000   0.00210   0.00000   2.07483
    R7        2.07663  -0.00112   0.00000  -0.00514   0.00000   2.07663
    R8        2.86585   0.00304   0.00000   0.01393   0.00000   2.86585
    R9        2.06830   0.00069   0.00000   0.00316   0.00000   2.06830
   R10        2.08019  -0.00105   0.00000  -0.00483   0.00000   2.08019
   R11        2.53668   0.00007   0.00000   0.00060   0.00000   2.53668
   R12        2.39680   0.00756   0.00000   0.03456   0.00000   2.39680
   R13        2.18159   0.01078   0.00000   0.04973   0.00000   2.18159
   R14        3.94166   0.00380   0.00000   0.01717   0.00000   3.94166
   R15        2.91875   0.00312   0.00000   0.01445   0.00000   2.91875
   R16        2.07017   0.00047   0.00000   0.00216   0.00000   2.07017
   R17        2.07298  -0.00061   0.00000  -0.00278   0.00000   2.07298
   R18        2.08048  -0.00154   0.00000  -0.00709   0.00000   2.08048
   R19        2.83204   0.00135   0.00000   0.00645   0.00000   2.83204
   R20        2.07143  -0.00107   0.00000  -0.00492   0.00000   2.07143
   R21        2.08015  -0.00066   0.00000  -0.00302   0.00000   2.08015
   R22        2.61714  -0.00117   0.00000  -0.00528   0.00000   2.61714
   R23        2.65395  -0.00023   0.00000  -0.00100   0.00000   2.65395
   R24        2.66269  -0.00142   0.00000  -0.00640   0.00000   2.66269
   R25        2.04061   0.00073   0.00000   0.00334   0.00000   2.04061
   R26        2.58336  -0.00089   0.00000  -0.00393   0.00000   2.58336
   R27        1.91257   0.00013   0.00000   0.00058   0.00000   1.91257
   R28        2.54247  -0.00093   0.00000  -0.00422   0.00000   2.54247
   R29        2.03456   0.00008   0.00000   0.00039   0.00000   2.03456
   R30        3.91492  -0.00085   0.00000  -0.00365   0.00000   3.91492
   R31        2.93053   0.00149   0.00000   0.00674   0.00000   2.93053
   R32        2.07480  -0.00068   0.00000  -0.00311   0.00000   2.07480
   R33        2.07182  -0.00022   0.00000  -0.00103   0.00000   2.07182
   R34        2.06822   0.00045   0.00000   0.00208   0.00000   2.06822
   R35        2.83866   0.00259   0.00000   0.01175   0.00000   2.83866
   R36        2.07985  -0.00081   0.00000  -0.00372   0.00000   2.07985
   R37        2.07745  -0.00074   0.00000  -0.00339   0.00000   2.07745
   R38        2.62250  -0.00292   0.00000  -0.01371   0.00000   2.62250
   R39        2.65127   0.00028   0.00000   0.00132   0.00000   2.65127
   R40        2.66211  -0.00210   0.00000  -0.00983   0.00000   2.66211
   R41        2.03752  -0.00028   0.00000  -0.00128   0.00000   2.03752
   R42        2.58831   0.00036   0.00000   0.00177   0.00000   2.58831
   R43        1.91551  -0.00042   0.00000  -0.00195   0.00000   1.91551
   R44        2.53832  -0.00151   0.00000  -0.00690   0.00000   2.53832
   R45        2.03811   0.00017   0.00000   0.00080   0.00000   2.03811
   R46        3.91603  -0.00152   0.00000  -0.00713   0.00000   3.91603
   R47        1.86181   0.00170   0.00000   0.00779   0.00000   1.86181
   R48        2.37394   0.00480   0.00000   0.02216   0.00000   2.37394
   R49        3.69357  -0.00518   0.00000  -0.02376   0.00000   3.69357
   R50        2.06796   0.00031   0.00000   0.00143   0.00000   2.06796
   R51        2.07097   0.00189   0.00000   0.00867   0.00000   2.07097
   R52        2.07074   0.00016   0.00000   0.00072   0.00000   2.07074
   R53        2.92660  -0.00257   0.00000  -0.01210   0.00000   2.92660
   R54        2.08334  -0.00335   0.00000  -0.01536   0.00000   2.08334
   R55        2.07024   0.00256   0.00000   0.01177   0.00000   2.07024
   R56        2.95481   0.00074   0.00000   0.00332   0.00000   2.95481
   R57        2.06724   0.00201   0.00000   0.00922   0.00000   2.06724
   R58        2.06657   0.00132   0.00000   0.00607   0.00000   2.06657
   R59        2.86624   0.00153   0.00000   0.00696   0.00000   2.86624
   R60        2.41003   0.00272   0.00000   0.01217   0.00000   2.41003
   R61        2.54113   0.00717   0.00000   0.03294   0.00000   2.54113
   R62        3.78117  -0.00122   0.00000  -0.00592   0.00000   3.78117
   R63        1.92368   0.00891   0.00000   0.04091   0.00000   1.92368
   R64        1.91254   0.00017   0.00000   0.00079   0.00000   1.91254
    A1        1.93210   0.00037   0.00000   0.00170   0.00000   1.93210
    A2        1.92769   0.00122   0.00000   0.00560   0.00000   1.92769
    A3        1.94760   0.00012   0.00000   0.00055   0.00000   1.94760
    A4        1.87343  -0.00033   0.00000  -0.00153   0.00000   1.87343
    A5        1.88592  -0.00030   0.00000  -0.00140   0.00000   1.88592
    A6        1.89486  -0.00115   0.00000  -0.00527   0.00000   1.89486
    A7        1.98857  -0.00037   0.00000  -0.00210   0.00000   1.98857
    A8        1.90505   0.00033   0.00000   0.00161   0.00000   1.90505
    A9        1.92143   0.00003   0.00000   0.00029   0.00000   1.92143
   A10        1.89084   0.00006   0.00000   0.00041   0.00000   1.89084
   A11        1.88904   0.00010   0.00000   0.00058   0.00000   1.88904
   A12        1.86469  -0.00015   0.00000  -0.00074   0.00000   1.86469
   A13        1.97629   0.00183   0.00000   0.00836   0.00000   1.97629
   A14        1.93888  -0.00018   0.00000  -0.00096   0.00000   1.93888
   A15        1.88921   0.00103   0.00000   0.00489   0.00000   1.88921
   A16        1.89794  -0.00103   0.00000  -0.00467   0.00000   1.89794
   A17        1.86593  -0.00109   0.00000  -0.00500   0.00000   1.86593
   A18        1.89253  -0.00068   0.00000  -0.00315   0.00000   1.89253
   A19        1.99830   0.00379   0.00000   0.01768   0.00000   1.99830
   A20        2.15168  -0.00308   0.00000  -0.01452   0.00000   2.15168
   A21        2.13179  -0.00061   0.00000  -0.00273   0.00000   2.13179
   A22        1.92148  -0.00007   0.00000  -0.00022   0.00000   1.92148
   A23        1.76898   0.00140   0.00000   0.00636   0.00000   1.76898
   A24        1.92917   0.00201   0.00000   0.00922   0.00000   1.92917
   A25        1.92009   0.00075   0.00000   0.00346   0.00000   1.92009
   A26        1.96492  -0.00162   0.00000  -0.00744   0.00000   1.96492
   A27        1.89313  -0.00130   0.00000  -0.00596   0.00000   1.89313
   A28        1.89337  -0.00053   0.00000  -0.00242   0.00000   1.89337
   A29        1.86062   0.00060   0.00000   0.00276   0.00000   1.86062
   A30        1.94674   0.00118   0.00000   0.00595   0.00000   1.94674
   A31        1.92480  -0.00118   0.00000  -0.00554   0.00000   1.92480
   A32        1.90938   0.00061   0.00000   0.00262   0.00000   1.90938
   A33        1.89271  -0.00035   0.00000  -0.00175   0.00000   1.89271
   A34        1.92797  -0.00041   0.00000  -0.00204   0.00000   1.92797
   A35        1.86027   0.00007   0.00000   0.00038   0.00000   1.86027
   A36        2.30468   0.00020   0.00000   0.00087   0.00000   2.30468
   A37        2.14301  -0.00058   0.00000  -0.00252   0.00000   2.14301
   A38        1.83376   0.00037   0.00000   0.00157   0.00000   1.83376
   A39        1.90984  -0.00069   0.00000  -0.00305   0.00000   1.90984
   A40        2.24654   0.00134   0.00000   0.00609   0.00000   2.24654
   A41        2.12622  -0.00065   0.00000  -0.00303   0.00000   2.12622
   A42        1.90227  -0.00007   0.00000  -0.00028   0.00000   1.90227
   A43        2.18549   0.00036   0.00000   0.00162   0.00000   2.18549
   A44        2.19530  -0.00029   0.00000  -0.00134   0.00000   2.19530
   A45        1.91632  -0.00072   0.00000  -0.00326   0.00000   1.91632
   A46        2.16993  -0.00010   0.00000  -0.00050   0.00000   2.16993
   A47        2.19692   0.00082   0.00000   0.00375   0.00000   2.19692
   A48        1.86180   0.00116   0.00000   0.00521   0.00000   1.86180
   A49        2.17731  -0.00208   0.00000  -0.00967   0.00000   2.17731
   A50        2.24394   0.00095   0.00000   0.00454   0.00000   2.24394
   A51        1.93551   0.00093   0.00000   0.00425   0.00000   1.93551
   A52        1.94849  -0.00039   0.00000  -0.00181   0.00000   1.94849
   A53        1.92490   0.00022   0.00000   0.00099   0.00000   1.92490
   A54        1.89506  -0.00036   0.00000  -0.00167   0.00000   1.89506
   A55        1.87901  -0.00034   0.00000  -0.00155   0.00000   1.87901
   A56        1.87855  -0.00008   0.00000  -0.00039   0.00000   1.87855
   A57        1.96703  -0.00008   0.00000  -0.00067   0.00000   1.96703
   A58        1.90606  -0.00008   0.00000  -0.00040   0.00000   1.90606
   A59        1.92013  -0.00045   0.00000  -0.00189   0.00000   1.92013
   A60        1.90591   0.00037   0.00000   0.00180   0.00000   1.90591
   A61        1.90939   0.00023   0.00000   0.00113   0.00000   1.90939
   A62        1.85169   0.00003   0.00000   0.00010   0.00000   1.85169
   A63        2.29803  -0.00093   0.00000  -0.00469   0.00000   2.29803
   A64        2.15464   0.00220   0.00000   0.01048   0.00000   2.15464
   A65        1.83018  -0.00127   0.00000  -0.00582   0.00000   1.83018
   A66        1.91287   0.00126   0.00000   0.00589   0.00000   1.91287
   A67        2.23625  -0.00013   0.00000  -0.00066   0.00000   2.23625
   A68        2.13407  -0.00113   0.00000  -0.00522   0.00000   2.13407
   A69        1.90320   0.00091   0.00000   0.00410   0.00000   1.90320
   A70        2.18885  -0.00024   0.00000  -0.00105   0.00000   2.18885
   A71        2.19105  -0.00067   0.00000  -0.00302   0.00000   2.19105
   A72        1.91776  -0.00183   0.00000  -0.00849   0.00000   1.91776
   A73        2.17290   0.00094   0.00000   0.00438   0.00000   2.17290
   A74        2.19251   0.00088   0.00000   0.00410   0.00000   2.19251
   A75        1.86031   0.00095   0.00000   0.00441   0.00000   1.86031
   A76        2.14736  -0.00001   0.00000  -0.00036   0.00000   2.14736
   A77        2.24103  -0.00093   0.00000  -0.00393   0.00000   2.24103
   A78        1.69573  -0.00021   0.00000  -0.00101   0.00000   1.69573
   A79        1.98029  -0.00439   0.00000  -0.01983   0.00000   1.98029
   A80        1.92139   0.00104   0.00000   0.00454   0.00000   1.92139
   A81        2.15610   0.00068   0.00000   0.00350   0.00000   2.15610
   A82        2.79723  -0.00156   0.00000  -0.00758   0.00000   2.79723
   A83        1.88894   0.00028   0.00000   0.00128   0.00000   1.88894
   A84        1.87806  -0.00031   0.00000  -0.00141   0.00000   1.87806
   A85        1.94642   0.00076   0.00000   0.00349   0.00000   1.94642
   A86        1.88194  -0.00020   0.00000  -0.00094   0.00000   1.88194
   A87        1.93671  -0.00023   0.00000  -0.00107   0.00000   1.93671
   A88        1.92940  -0.00032   0.00000  -0.00145   0.00000   1.92940
   A89        1.92285  -0.00138   0.00000  -0.00631   0.00000   1.92285
   A90        1.92668  -0.00334   0.00000  -0.01546   0.00000   1.92668
   A91        1.97361   0.00665   0.00000   0.03070   0.00000   1.97361
   A92        1.85179   0.00180   0.00000   0.00828   0.00000   1.85179
   A93        1.90525  -0.00429   0.00000  -0.01972   0.00000   1.90525
   A94        1.87917   0.00027   0.00000   0.00119   0.00000   1.87917
   A95        1.90224   0.00146   0.00000   0.00703   0.00000   1.90224
   A96        1.93343  -0.00350   0.00000  -0.01625   0.00000   1.93343
   A97        1.91295   0.00361   0.00000   0.01638   0.00000   1.91295
   A98        1.88713   0.00031   0.00000   0.00139   0.00000   1.88713
   A99        1.92794  -0.00173   0.00000  -0.00798   0.00000   1.92794
   A100       1.90014  -0.00025   0.00000  -0.00102   0.00000   1.90014
   A101       2.13690  -0.00330   0.00000  -0.01584   0.00000   2.13691
   A102       2.05470   0.00693   0.00000   0.03220   0.00000   2.05470
   A103       2.07156  -0.00272   0.00000  -0.01224   0.00000   2.07156
   A104       3.14159   0.01124   0.00000   0.05000   0.00000   3.14159
   A105       2.07672  -0.00152   0.00000  -0.00697   0.00000   2.07672
   A106       2.11068   0.00067   0.00000   0.00309   0.00000   2.11068
   A107       2.05135   0.00179   0.00000   0.00820   0.00000   2.05135
   A108       1.76098  -0.00014   0.00000  -0.00027   0.00000   1.76098
   A109       1.92818   0.00279   0.00000   0.01248   0.00000   1.92818
   A110       1.99017  -0.00345   0.00000  -0.01599   0.00000   1.99017
   A111       2.19128  -0.00141   0.00000  -0.00642   0.00000   2.19128
   A112       1.92517   0.00483   0.00000   0.02177   0.00000   1.92517
   A113       1.67938  -0.00313   0.00000  -0.01398   0.00000   1.67938
    D1       -0.88995  -0.00022   0.00000  -0.00098   0.00000  -0.88995
    D2        1.22598  -0.00014   0.00000  -0.00069   0.00000   1.22598
    D3       -3.01568  -0.00011   0.00000  -0.00047   0.00000  -3.01568
    D4       -2.96247  -0.00081   0.00000  -0.00371   0.00000  -2.96247
    D5       -0.84653  -0.00074   0.00000  -0.00342   0.00000  -0.84653
    D6        1.19499  -0.00070   0.00000  -0.00320   0.00000   1.19499
    D7        1.21121  -0.00027   0.00000  -0.00123   0.00000   1.21121
    D8       -2.95603  -0.00020   0.00000  -0.00094   0.00000  -2.95603
    D9       -0.91451  -0.00016   0.00000  -0.00072   0.00000  -0.91451
   D10       -1.18547   0.00056   0.00000   0.00258   0.00000  -1.18547
   D11        0.95620   0.00042   0.00000   0.00186   0.00000   0.95620
   D12        3.03219   0.00012   0.00000   0.00049   0.00000   3.03219
   D13        2.97390   0.00034   0.00000   0.00161   0.00000   2.97390
   D14       -1.16761   0.00020   0.00000   0.00089   0.00000  -1.16761
   D15        0.90837  -0.00010   0.00000  -0.00048   0.00000   0.90837
   D16        0.95806   0.00042   0.00000   0.00196   0.00000   0.95806
   D17        3.09973   0.00028   0.00000   0.00124   0.00000   3.09973
   D18       -1.10747  -0.00002   0.00000  -0.00013   0.00000  -1.10747
   D19       -0.83720   0.00049   0.00000   0.00198   0.00000  -0.83720
   D20        2.36063  -0.00134   0.00000  -0.00645   0.00000   2.36063
   D21       -3.00141   0.00021   0.00000   0.00087   0.00000  -3.00141
   D22        0.19642  -0.00162   0.00000  -0.00756   0.00000   0.19642
   D23        1.24178   0.00212   0.00000   0.00963   0.00000   1.24178
   D24       -1.84357   0.00029   0.00000   0.00120   0.00000  -1.84357
   D25       -3.06363  -0.00176   0.00000  -0.00800   0.00000  -3.06363
   D26        0.02244  -0.00004   0.00000  -0.00011   0.00000   0.02244
   D27        3.01289   0.00172   0.00000   0.00803   0.00000   3.01289
   D28       -0.06826  -0.00038   0.00000  -0.00162   0.00000  -0.06826
   D29       -0.36967   0.00190   0.00000   0.00848   0.00000  -0.36967
   D30        0.35800   0.00167   0.00000   0.00744   0.00000   0.35800
   D31       -1.00892   0.00055   0.00000   0.00252   0.00000  -1.00892
   D32        1.09532   0.00010   0.00000   0.00050   0.00000   1.09532
   D33        3.13600  -0.00015   0.00000  -0.00071   0.00000   3.13600
   D34       -3.09920   0.00041   0.00000   0.00186   0.00000  -3.09920
   D35       -0.99496  -0.00004   0.00000  -0.00015   0.00000  -0.99496
   D36        1.04572  -0.00029   0.00000  -0.00136   0.00000   1.04572
   D37        1.11153   0.00019   0.00000   0.00085   0.00000   1.11153
   D38       -3.06742  -0.00026   0.00000  -0.00117   0.00000  -3.06742
   D39       -1.02674  -0.00051   0.00000  -0.00237   0.00000  -1.02674
   D40        2.11696  -0.00132   0.00000  -0.00599   0.00000   2.11696
   D41       -0.95129  -0.00099   0.00000  -0.00454   0.00000  -0.95129
   D42       -0.00597  -0.00037   0.00000  -0.00168   0.00000  -0.00597
   D43       -3.07423  -0.00003   0.00000  -0.00023   0.00000  -3.07423
   D44       -2.03865  -0.00002   0.00000   0.00002   0.00000  -2.03865
   D45        1.17628   0.00031   0.00000   0.00147   0.00000   1.17628
   D46       -3.04545  -0.00050   0.00000  -0.00250   0.00000  -3.04545
   D47        0.13315  -0.00061   0.00000  -0.00282   0.00000   0.13315
   D48        0.03231  -0.00082   0.00000  -0.00389   0.00000   0.03231
   D49       -3.07228  -0.00093   0.00000  -0.00421   0.00000  -3.07228
   D50        3.07077   0.00006   0.00000   0.00042   0.00000   3.07077
   D51       -0.05493   0.00002   0.00000   0.00013   0.00000  -0.05493
   D52       -0.01445   0.00031   0.00000   0.00151   0.00000  -0.01445
   D53       -3.14015   0.00027   0.00000   0.00123   0.00000  -3.14015
   D54       -0.03870   0.00102   0.00000   0.00477   0.00000  -0.03870
   D55        3.11856  -0.00011   0.00000  -0.00031   0.00000   3.11856
   D56        3.06891   0.00116   0.00000   0.00529   0.00000   3.06891
   D57       -0.05701   0.00004   0.00000   0.00021   0.00000  -0.05701
   D58       -0.00954   0.00033   0.00000   0.00150   0.00000  -0.00954
   D59        3.12611   0.00009   0.00000   0.00033   0.00000   3.12611
   D60        3.11605   0.00038   0.00000   0.00182   0.00000   3.11605
   D61       -0.03148   0.00014   0.00000   0.00065   0.00000  -0.03148
   D62        0.02918  -0.00081   0.00000  -0.00376   0.00000   0.02918
   D63       -3.12889   0.00034   0.00000   0.00142   0.00000  -3.12889
   D64       -3.10636  -0.00056   0.00000  -0.00255   0.00000  -3.10636
   D65        0.01876   0.00059   0.00000   0.00262   0.00000   0.01876
   D66        2.87259  -0.00022   0.00000  -0.00096   0.00000   2.87259
   D67        0.52088  -0.00015   0.00000  -0.00078   0.00000   0.52088
   D68       -1.34741   0.00385   0.00000   0.01739   0.00000  -1.34741
   D69       -0.24980  -0.00159   0.00000  -0.00715   0.00000  -0.24980
   D70       -2.60150  -0.00152   0.00000  -0.00697   0.00000  -2.60150
   D71        1.81338   0.00248   0.00000   0.01120   0.00000   1.81338
   D72       -0.64229  -0.00052   0.00000  -0.00242   0.00000  -0.64229
   D73       -2.76379  -0.00088   0.00000  -0.00398   0.00000  -2.76379
   D74        1.49373  -0.00061   0.00000  -0.00281   0.00000   1.49373
   D75        1.47345  -0.00061   0.00000  -0.00284   0.00000   1.47345
   D76       -0.64804  -0.00097   0.00000  -0.00440   0.00000  -0.64804
   D77       -2.67372  -0.00070   0.00000  -0.00323   0.00000  -2.67372
   D78       -2.72213  -0.00083   0.00000  -0.00384   0.00000  -2.72213
   D79        1.43957  -0.00119   0.00000  -0.00540   0.00000   1.43957
   D80       -0.58611  -0.00092   0.00000  -0.00423   0.00000  -0.58611
   D81       -0.56917  -0.00015   0.00000  -0.00053   0.00000  -0.56917
   D82        2.54041  -0.00036   0.00000  -0.00144   0.00000   2.54041
   D83        1.55241  -0.00005   0.00000  -0.00021   0.00000   1.55241
   D84       -1.62119  -0.00026   0.00000  -0.00113   0.00000  -1.62119
   D85       -2.71121   0.00032   0.00000   0.00155   0.00000  -2.71121
   D86        0.39837   0.00011   0.00000   0.00063   0.00000   0.39837
   D87        3.08501   0.00044   0.00000   0.00220   0.00000   3.08501
   D88       -0.05364  -0.00017   0.00000  -0.00075   0.00000  -0.05364
   D89       -0.02895   0.00057   0.00000   0.00276   0.00000  -0.02895
   D90        3.11559  -0.00003   0.00000  -0.00019   0.00000   3.11559
   D91       -3.09236  -0.00038   0.00000  -0.00193   0.00000  -3.09236
   D92        0.03627  -0.00005   0.00000  -0.00029   0.00000   0.03627
   D93        0.02450  -0.00056   0.00000  -0.00271   0.00000   0.02450
   D94       -3.13006  -0.00023   0.00000  -0.00107   0.00000  -3.13006
   D95        0.02305  -0.00035   0.00000  -0.00169   0.00000   0.02305
   D96       -2.86022  -0.00028   0.00000  -0.00159   0.00000  -2.86022
   D97       -3.12128   0.00021   0.00000   0.00107   0.00000  -3.12128
   D98        0.27863   0.00028   0.00000   0.00117   0.00000   0.27863
   D99       -0.01106   0.00034   0.00000   0.00166   0.00000  -0.01106
   D100       3.12576   0.00021   0.00000   0.00108   0.00000   3.12576
   D101      -3.13967   0.00001   0.00000   0.00000   0.00000  -3.13967
   D102      -0.00285  -0.00012   0.00000  -0.00058   0.00000  -0.00285
   D103      -0.00713   0.00002   0.00000   0.00010   0.00000  -0.00713
   D104       2.85767   0.00016   0.00000   0.00081   0.00000   2.85767
   D105       3.13931   0.00015   0.00000   0.00069   0.00000   3.13931
   D106      -0.27908   0.00029   0.00000   0.00140   0.00000  -0.27908
   D107       0.92254  -0.00150   0.00000  -0.00658   0.00000   0.92254
   D108       3.10648   0.00132   0.00000   0.00631   0.00000   3.10648
   D109      -1.18736   0.00042   0.00000   0.00235   0.00000  -1.18736
   D110      -1.90134  -0.00175   0.00000  -0.00790   0.00000  -1.90134
   D111       0.28261   0.00107   0.00000   0.00498   0.00000   0.28261
   D112       2.27195   0.00016   0.00000   0.00102   0.00000   2.27195
   D113      -0.38772  -0.00142   0.00000  -0.00648   0.00000  -0.38772
   D114       1.62962  -0.00187   0.00000  -0.00872   0.00000   1.62962
   D115       0.61182  -0.00114   0.00000  -0.00522   0.00000   0.61182
   D116      -1.45188   0.00351   0.00000   0.01589   0.00000  -1.45188
   D117      -2.37166   0.00045   0.00000   0.00184   0.00000  -2.37166
   D118       1.79986  -0.00107   0.00000  -0.00541   0.00000   1.79986
   D119      -0.30256  -0.00401   0.00000  -0.01870   0.00000  -0.30256
   D120      -0.49265  -0.00150   0.00000  -0.00714   0.00000  -0.49265
   D121      -2.60431  -0.00302   0.00000  -0.01439   0.00000  -2.60431
   D122       1.57645  -0.00595   0.00000  -0.02767   0.00000   1.57645
   D123       3.05044   0.00011   0.00000   0.00050   0.00000   3.05044
   D124       1.01094   0.00075   0.00000   0.00344   0.00000   1.01094
   D125      -1.09547  -0.00176   0.00000  -0.00805   0.00000  -1.09547
   D126      -1.12540   0.00083   0.00000   0.00376   0.00000  -1.12540
   D127       3.11829   0.00146   0.00000   0.00671   0.00000   3.11829
   D128       1.01189  -0.00105   0.00000  -0.00479   0.00000   1.01189
   D129       0.96179   0.00021   0.00000   0.00095   0.00000   0.96179
   D130      -1.07771   0.00085   0.00000   0.00389   0.00000  -1.07771
   D131       3.09907  -0.00166   0.00000  -0.00760   0.00000   3.09907
   D132      -0.94381  -0.00058   0.00000  -0.00276   0.00000  -0.94381
   D133      -3.01806   0.00024   0.00000   0.00093   0.00000  -3.01806
   D134       1.16803   0.00043   0.00000   0.00190   0.00000   1.16803
   D135       1.20325  -0.00090   0.00000  -0.00415   0.00000   1.20325
   D136      -0.87099  -0.00009   0.00000  -0.00046   0.00000  -0.87099
   D137      -2.96809   0.00011   0.00000   0.00051   0.00000  -2.96809
   D138      -3.07701  -0.00083   0.00000  -0.00387   0.00000  -3.07701
   D139       1.13193  -0.00002   0.00000  -0.00018   0.00000   1.13193
   D140      -0.96516   0.00017   0.00000   0.00079   0.00000  -0.96516
   D141       1.31341  -0.00035   0.00000  -0.00209   0.00000   1.31341
   D142      -1.61157  -0.00490   0.00000  -0.02287   0.00000  -1.61157
   D143      -2.87353   0.00268   0.00000   0.01206   0.00000  -2.87353
   D144       0.48467  -0.00187   0.00000  -0.00873   0.00000   0.48467
   D145      -0.80386   0.00187   0.00000   0.00840   0.00000  -0.80386
   D146       2.55434  -0.00268   0.00000  -0.01239   0.00000   2.55434
   D147      -0.54299  -0.00693   0.00000  -0.03218   0.00000  -0.54299
   D148       2.37999  -0.00120   0.00000  -0.00595   0.00000   2.37999
   D149       2.78832   0.00277   0.00000   0.01263   0.00000   2.78832
   D150      -0.02973  -0.00087   0.00000  -0.00410   0.00000  -0.02973
   D151      -0.14499  -0.00147   0.00000  -0.00663   0.00000  -0.14499
   D152      -2.96303  -0.00511   0.00000  -0.02336   0.00000  -2.96303
   D153      -0.35656  -0.00289   0.00000  -0.01367   0.00000  -0.35656
   D154       1.61013  -0.00201   0.00000  -0.00951   0.00000   1.61013
   D155      -2.37616  -0.00322   0.00000  -0.01495   0.00000  -2.37616
         Item               Value     Threshold  Converged?
 Maximum Force            0.010889     0.000450     NO 
 RMS     Force            0.001998     0.000300     NO 
 Maximum Displacement     0.000003     0.001800     YES
 RMS     Displacement     0.000001     0.001200     YES
 Predicted change in Energy=-2.130948D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.344304    0.845712    0.810805
      2          6           0       -4.839716    0.921094   -0.643211
      3          6           0       -4.749167   -0.416506   -1.405180
      4          6           0       -3.322890   -0.861871   -1.664583
      5          8           0       -2.524751    0.092561   -2.168512
      6          8           0       -2.921577   -2.051507   -1.484646
      7          6           0       -1.391016    5.062593    1.493238
      8          6           0       -1.334116    4.572416    0.029653
      9          6           0       -0.433124    3.383981   -0.117963
     10          6           0       -0.661499    2.098551   -0.580082
     11          7           0        0.903889    3.385233    0.311876
     12          6           0        1.432457    2.138428    0.124987
     13          7           0        0.499062    1.321114   -0.395512
     14          6           0        5.814256    1.007594    1.690560
     15          6           0        6.086299   -0.094852    0.634394
     16          6           0        4.849059   -0.495371   -0.117463
     17          6           0        3.516691   -0.558744    0.265527
     18          7           0        4.853322   -0.872185   -1.468901
     19          6           0        3.566201   -1.115308   -1.869173
     20          7           0        2.724522   -0.928285   -0.839202
     21          1           0       -4.821987    0.012559    1.340431
     22          1           0       -4.599210    1.764331    1.350018
     23          1           0       -3.257894    0.701744    0.860128
     24          1           0       -5.886416    1.252551   -0.650386
     25          1           0       -4.263723    1.673507   -1.199713
     26          1           0       -5.273852   -1.212398   -0.867420
     27          1           0       -5.227713   -0.286367   -2.387929
     28          1           0       -1.732027    4.258693    2.154715
     29          1           0       -2.089304    5.904105    1.580444
     30          1           0       -0.416384    5.423562    1.856381
     31          1           0       -2.335916    4.293285   -0.316810
     32          1           0       -0.995354    5.395079   -0.618545
     33          1           0       -1.547085    1.697038   -1.049753
     34          1           0        1.388512    4.179961    0.709205
     35          1           0        2.448038    1.868203    0.358931
     36          1           0        5.068036    1.724981    1.324536
     37          1           0        5.456074    0.582582    2.635585
     38          1           0        6.732518    1.563536    1.904005
     39          1           0        6.508038   -0.979692    1.134929
     40          1           0        6.851597    0.246441   -0.077211
     41          1           0        3.093607   -0.364350    1.238024
     42          1           0        5.676150   -0.941142   -2.056842
     43          1           0        3.281965   -1.408305   -2.867456
     44          8           0       -0.494577   -1.118819   -2.396664
     45          1           0       -0.994712   -1.959332   -2.278006
     46          1           0       -1.486172   -0.347741   -2.413952
     47          6           0       -2.775563   -1.543765    3.322103
     48          1           0       -3.147774   -1.599619    2.294547
     49          1           0       -3.102761   -2.443976    3.854629
     50          1           0       -3.250716   -0.679826    3.800217
     51          6           0       -1.233449   -1.406620    3.361100
     52          1           0       -0.891068   -1.258589    4.398536
     53          1           0       -0.915186   -0.517183    2.806314
     54          6           0       -0.492735   -2.639191    2.747083
     55          1           0       -0.844887   -3.548972    3.242036
     56          1           0        0.586525   -2.561673    2.905546
     57          6           0       -0.766128   -2.706609    1.256704
     58          8           0       -0.208199   -1.919526    0.422627
     59          7           0       -1.807254   -3.451284    0.844690
     60          1           0       -2.203997   -3.277711   -0.076573
     61          1           0       -2.370993   -3.968943    1.506898
     62         30           0        0.667153   -0.684645   -0.885985
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1747262      0.1052277      0.0892345
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2949.7698049490 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73596.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.65D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.46585075     A.U. after    1 cycles
            NFock=  1  Conv=0.35D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19621 LenP2D=   73596.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001068136    0.004331305   -0.001811748
      3        6          -0.000612463    0.000296990    0.000632546
      4        6          -0.001241031    0.006935313   -0.007577650
      5        8          -0.008503711    0.002996607    0.002395766
      6        8          -0.000926608   -0.006954441    0.005544661
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.002775625    0.002291369   -0.003046624
      9        6           0.001067419   -0.003190642   -0.001939704
     10        6          -0.000483742    0.000123509    0.002234186
     11        7          -0.000676559   -0.000404120    0.000064162
     12        6          -0.001073349   -0.001053962    0.001397474
     13        7           0.001246301    0.003165350   -0.003480201
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.001989966   -0.002680554    0.001645319
     16        6          -0.002572167   -0.002060782    0.000130093
     17        6           0.002194542    0.001309076   -0.003239371
     18        7          -0.001607429    0.001135112    0.001038687
     19        6          -0.001984745   -0.001614591   -0.001318188
     20        7           0.001620836    0.000770547    0.001736821
     21        1          -0.000567406   -0.000639180    0.000859256
     22        1           0.001283505    0.001604109    0.001319307
     23        1           0.000918979   -0.000134670    0.000517684
     24        1          -0.000620249   -0.000409329   -0.000010987
     25        1          -0.001312470   -0.000256172    0.000450294
     26        1          -0.000715559   -0.000917009   -0.000781322
     27        1           0.000364286   -0.002150517    0.000659730
     28        1          -0.000165345    0.000525239    0.001404973
     29        1          -0.000171671   -0.000969280    0.000594967
     30        1          -0.000841866   -0.001341648   -0.001043398
     31        1           0.000846889    0.000165690    0.000732636
     32        1          -0.000594188   -0.000680036   -0.000115794
     33        1          -0.000814570   -0.001598373    0.000998714
     34        1           0.000391837   -0.000052660   -0.000038724
     35        1           0.000116035    0.000363811    0.000287263
     36        1           0.001242491    0.000423094    0.000430796
     37        1          -0.001108469    0.000150061   -0.000697741
     38        1           0.000510659   -0.000595398    0.001270332
     39        1           0.001181476    0.001344988   -0.000257323
     40        1          -0.001325361    0.000657009   -0.000045610
     41        1          -0.000279056   -0.000529202   -0.000353119
     42        1          -0.000485938    0.000082377    0.000018171
     43        1          -0.000081191    0.000157768   -0.000206710
     44        8           0.010141372    0.003064494    0.002677401
     45        1           0.003887080   -0.002206585   -0.002218266
     46        1           0.003290624   -0.004369250   -0.000846925
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000497541    0.000670822   -0.000191862
     49        1          -0.000596128   -0.001168220    0.001601619
     50        1          -0.000058966   -0.000001314    0.000306796
     51        6           0.000296514    0.000034713    0.000140175
     52        1          -0.000939267   -0.003637605   -0.002819823
     53        1          -0.000988755    0.003103131   -0.000738015
     54        6           0.003522306   -0.002011700    0.001343826
     55        1           0.000549749   -0.002412931    0.000447106
     56        1           0.001094050    0.001209025    0.000951232
     57        6          -0.018355022    0.010082479    0.000548208
     58        8           0.016154252    0.000755314    0.006959324
     59        7          -0.003841019   -0.005287540    0.002999497
     60        1          -0.001190369    0.002247740   -0.008766318
     61        1           0.002537806   -0.003058052    0.000178263
     62       30          -0.003658437   -0.003213267   -0.006030508
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.018355022 RMS     0.003001800

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011159904 RMS     0.001983118
 Search for a local minimum.
 Step number  30 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   18   19
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 SLEqS3 Cycle:  1861 Max:0.480971E-01 RMS:0.568437E-02 Conv:0.207975E-06
 SLEqS3 Cycle:  1861 Max:0.480971E-01 RMS:0.568437E-02 Conv:0.207975E-06
 Iteration  1 RMS(Cart)=  0.03068766 RMS(Int)=  0.00546625
 SLEqS3 Cycle:  1861 Max:0.196342E-01 RMS:0.234823E-02 Conv:0.183849E-01
 SLEqS3 Cycle:  1861 Max:0.203113E-01 RMS:0.233296E-02 Conv:0.183849E-01
 New curvilinear step failed, DQL= 7.02D+00 SP=-8.69D-02.
 ITry= 1 IFail=1 DXMaxC= 2.30D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.432874E-01 RMS:0.511594E-02 Conv:0.187177E-06
 SLEqS3 Cycle:  1861 Max:0.432874E-01 RMS:0.511594E-02 Conv:0.187177E-06
 Iteration  1 RMS(Cart)=  0.02766197 RMS(Int)=  0.00491817
 SLEqS3 Cycle:  1861 Max:0.176537E-01 RMS:0.211287E-02 Conv:0.146985E-01
 SLEqS3 Cycle:   105 Max:0.412632E-01 RMS: 1517.01     Conv:0.146985E-01
 Iteration  2 RMS(Cart)=  0.00014525 RMS(Int)=  0.00487797
 SLEqS3 Cycle:    45 Max:0.422323E-01 RMS: 114.227     Conv:0.110676E-02
 Iteration  3 RMS(Cart)=  0.00071198 RMS(Int)=  0.00490739
 SLEqS3 Cycle:   172 Max:0.173880E-01 RMS:0.212073E-02 Conv:0.676904E-03
 New curvilinear step failed, DQL= 7.02D+00 SP=-8.76D-02.
 ITry= 2 IFail=1 DXMaxC= 2.02D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.384777E-01 RMS:0.454750E-02 Conv:0.166380E-06
 SLEqS3 Cycle:  1861 Max:0.384777E-01 RMS:0.454750E-02 Conv:0.166380E-06
 Iteration  1 RMS(Cart)=  0.02462525 RMS(Int)=  0.00437065
 SLEqS3 Cycle:  1861 Max:0.159713E-01 RMS:0.188300E-02 Conv:0.151571E-01
 SLEqS3 Cycle:   283 Max:0.153999E-01 RMS:0.187286E-02 Conv:0.151571E-01
 New curvilinear step failed, DQL= 7.02D+00 SP=-8.82D-02.
 ITry= 3 IFail=1 DXMaxC= 1.85D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.336674E-01 RMS:0.397920E-02 Conv:0.145582E-06
 SLEqS3 Cycle:  1861 Max:0.336674E-01 RMS:0.397920E-02 Conv:0.145582E-06
 Iteration  1 RMS(Cart)=  0.02157732 RMS(Int)=  0.00382361
 SLEqS3 Cycle:    52 Max:0.340025E-01 RMS: 1138.49     Conv:0.110310E-01
 Iteration  2 RMS(Cart)=  0.00477697 RMS(Int)=  0.00371508
 SLEqS3 Cycle:  1861 Max:0.139499E-01 RMS:0.164156E-02 Conv:0.561920E-02
 SLEqS3 Cycle:   105 Max:0.346329E-01 RMS: 579.947     Conv:0.561920E-02
 Iteration  3 RMS(Cart)=  0.00010813 RMS(Int)=  0.00368987
 SLEqS3 Cycle:  1861 Max:0.139570E-01 RMS:0.164177E-02 Conv:0.882413E-06
 SLEqS3 Cycle:  1861 Max:0.172743E-01 RMS:0.169930E-02 Conv:0.882413E-06
 New curvilinear step failed, DQL= 7.02D+00 SP=-1.07D-01.
 ITry= 4 IFail=1 DXMaxC= 1.97D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.288573E-01 RMS:0.341069E-02 Conv:0.124785E-06
 SLEqS3 Cycle:  1861 Max:0.288573E-01 RMS:0.341069E-02 Conv:0.124785E-06
 New curvilinear step failed, DQL= 7.01D+00 SP=-6.92D-02.
 ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.240481E-01 RMS:0.284229E-02 Conv:0.103987E-06
 SLEqS3 Cycle:  1861 Max:0.240481E-01 RMS:0.284229E-02 Conv:0.103987E-06
 Iteration  1 RMS(Cart)=  0.01545388 RMS(Int)=  0.00273057
 New curvilinear step failed, DQL= 7.02D+00 SP=-8.72D-02.
 ITry= 6 IFail=1 DXMaxC= 1.16D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 SLEqS3 Cycle:  1861 Max:0.192385E-01 RMS:0.227383E-02 Conv:0.831900E-07
 SLEqS3 Cycle:  1861 Max:0.192385E-01 RMS:0.227383E-02 Conv:0.831900E-07
 Iteration  1 RMS(Cart)=  0.01237843 RMS(Int)=  0.00218443
 SLEqS3 Cycle:    45 Max:0.200154E-01 RMS: 770.610     Conv:0.746652E-02
 Iteration  2 RMS(Cart)=  0.00265924 RMS(Int)=  0.00212476
 SLEqS3 Cycle:    30 Max:0.197166E-01 RMS: 105.331     Conv:0.102057E-02
 Iteration  3 RMS(Cart)=  0.00000810 RMS(Int)=  0.00212476
 SLEqS3 Cycle:    15 Max:0.191296E-01 RMS: 117.542     Conv:0.113888E-02
 Iteration  4 RMS(Cart)=  0.00000064 RMS(Int)=  0.00212476
 ITry= 7 IFail=0 DXMaxC= 1.13D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00018   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00100   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735  -0.00172   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00170   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114  -0.00176   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690  -0.00208   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00076   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936  -0.00166   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561   0.00053   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00337   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00319   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750   0.00021   0.00000   0.00000   0.00000   6.28750
    R1        2.90630   0.00464   0.00000   0.02151   0.00616   2.91246
    R2        2.07253   0.00114   0.00000   0.00525   0.00383   2.07636
    R3        2.06973   0.00168   0.00000   0.00774   0.00369   2.07343
    R4        2.07306   0.00097   0.00000   0.00450   0.00065   2.07371
    R5        2.91408   0.00465   0.00000   0.02136   0.00790   2.92198
    R6        2.07483   0.00046   0.00000   0.00212   0.00085   2.07568
    R7        2.07663  -0.00112   0.00000  -0.00517  -0.00196   2.07467
    R8        2.86585   0.00305   0.00000   0.01404   0.00415   2.87000
    R9        2.06830   0.00069   0.00000   0.00318   0.00129   2.06958
   R10        2.08019  -0.00105   0.00000  -0.00487  -0.00183   2.07836
   R11        2.53668   0.00003   0.00000   0.00044  -0.00199   2.53469
   R12        2.39680   0.00758   0.00000   0.03487   0.01418   2.41098
   R13        2.18159   0.01075   0.00000   0.04993   0.01703   2.19862
   R14        3.94166   0.00383   0.00000   0.01743   0.00783   3.94949
   R15        2.91875   0.00312   0.00000   0.01450   0.00417   2.92292
   R16        2.07017   0.00047   0.00000   0.00217   0.00155   2.07172
   R17        2.07298  -0.00061   0.00000  -0.00280  -0.00011   2.07287
   R18        2.08048  -0.00154   0.00000  -0.00714  -0.00363   2.07685
   R19        2.83204   0.00136   0.00000   0.00656   0.00160   2.83365
   R20        2.07143  -0.00107   0.00000  -0.00495  -0.00192   2.06951
   R21        2.08015  -0.00066   0.00000  -0.00304  -0.00118   2.07897
   R22        2.61714  -0.00115   0.00000  -0.00521  -0.00133   2.61582
   R23        2.65395  -0.00024   0.00000  -0.00103  -0.00107   2.65288
   R24        2.66269  -0.00140   0.00000  -0.00638  -0.00239   2.66030
   R25        2.04061   0.00073   0.00000   0.00336   0.00131   2.04192
   R26        2.58336  -0.00089   0.00000  -0.00399  -0.00275   2.58060
   R27        1.91257   0.00013   0.00000   0.00058   0.00023   1.91280
   R28        2.54247  -0.00093   0.00000  -0.00424  -0.00178   2.54069
   R29        2.03456   0.00008   0.00000   0.00039   0.00015   2.03471
   R30        3.91492  -0.00083   0.00000  -0.00357  -0.00179   3.91313
   R31        2.93053   0.00149   0.00000   0.00681   0.00098   2.93151
   R32        2.07480  -0.00068   0.00000  -0.00313  -0.00017   2.07463
   R33        2.07182  -0.00022   0.00000  -0.00104  -0.00092   2.07089
   R34        2.06822   0.00045   0.00000   0.00209   0.00119   2.06942
   R35        2.83866   0.00261   0.00000   0.01191   0.00459   2.84325
   R36        2.07985  -0.00081   0.00000  -0.00374  -0.00145   2.07840
   R37        2.07745  -0.00074   0.00000  -0.00341  -0.00133   2.07612
   R38        2.62250  -0.00289   0.00000  -0.01365  -0.00504   2.61747
   R39        2.65127   0.00027   0.00000   0.00130   0.00025   2.65152
   R40        2.66211  -0.00208   0.00000  -0.00979  -0.00355   2.65857
   R41        2.03752  -0.00028   0.00000  -0.00129  -0.00050   2.03702
   R42        2.58831   0.00035   0.00000   0.00172   0.00041   2.58872
   R43        1.91551  -0.00042   0.00000  -0.00196  -0.00076   1.91475
   R44        2.53832  -0.00151   0.00000  -0.00695  -0.00261   2.53570
   R45        2.03811   0.00017   0.00000   0.00080   0.00031   2.03842
   R46        3.91603  -0.00150   0.00000  -0.00709  -0.00234   3.91369
   R47        1.86181   0.00171   0.00000   0.00785   0.00323   1.86504
   R48        2.37394   0.00478   0.00000   0.02223   0.00705   2.38098
   R49        3.69357  -0.00518   0.00000  -0.02396  -0.00890   3.68467
   R50        2.06796   0.00031   0.00000   0.00144  -0.00246   2.06550
   R51        2.07097   0.00189   0.00000   0.00873   0.00251   2.07348
   R52        2.07074   0.00016   0.00000   0.00073   0.00296   2.07370
   R53        2.92660  -0.00252   0.00000  -0.01198  -0.00223   2.92438
   R54        2.08334  -0.00335   0.00000  -0.01547  -0.00601   2.07734
   R55        2.07024   0.00256   0.00000   0.01184   0.00461   2.07485
   R56        2.95481   0.00071   0.00000   0.00322  -0.00125   2.95356
   R57        2.06724   0.00201   0.00000   0.00928   0.00361   2.07084
   R58        2.06657   0.00132   0.00000   0.00611   0.00238   2.06895
   R59        2.86624   0.00155   0.00000   0.00707  -0.00023   2.86600
   R60        2.41003   0.00280   0.00000   0.01261   0.00000   2.41003
   R61        2.54113   0.00717   0.00000   0.03316   0.01291   2.55404
   R62        3.78117  -0.00114   0.00000  -0.00560   0.00000   3.78117
   R63        1.92368   0.00891   0.00000   0.04119   0.01602   1.93970
   R64        1.91254   0.00017   0.00000   0.00080   0.00033   1.91287
    A1        1.93210   0.00037   0.00000   0.00171   0.00045   1.93255
    A2        1.92769   0.00122   0.00000   0.00563   0.00254   1.93024
    A3        1.94760   0.00012   0.00000   0.00055   0.00161   1.94922
    A4        1.87343  -0.00033   0.00000  -0.00154  -0.00216   1.87127
    A5        1.88592  -0.00030   0.00000  -0.00141  -0.00094   1.88497
    A6        1.89486  -0.00115   0.00000  -0.00530  -0.00177   1.89309
    A7        1.98857  -0.00033   0.00000  -0.00190  -0.00069   1.98788
    A8        1.90505   0.00032   0.00000   0.00158   0.00180   1.90685
    A9        1.92143   0.00001   0.00000   0.00021  -0.00111   1.92032
   A10        1.89084   0.00005   0.00000   0.00035   0.00008   1.89092
   A11        1.88904   0.00009   0.00000   0.00052   0.00023   1.88927
   A12        1.86469  -0.00014   0.00000  -0.00071  -0.00028   1.86440
   A13        1.97629   0.00183   0.00000   0.00839  -0.00072   1.97557
   A14        1.93888  -0.00016   0.00000  -0.00088   0.00191   1.94080
   A15        1.88921   0.00101   0.00000   0.00484   0.00172   1.89093
   A16        1.89794  -0.00103   0.00000  -0.00472  -0.00124   1.89670
   A17        1.86593  -0.00108   0.00000  -0.00501  -0.00008   1.86585
   A18        1.89253  -0.00068   0.00000  -0.00317  -0.00173   1.89080
   A19        1.99830   0.00375   0.00000   0.01762   0.00381   2.00211
   A20        2.15168  -0.00303   0.00000  -0.01441  -0.00285   2.14883
   A21        2.13179  -0.00062   0.00000  -0.00278  -0.00076   2.13102
   A22        1.92148  -0.00007   0.00000  -0.00026  -0.00077   1.92071
   A23        1.76898   0.00140   0.00000   0.00644   0.00195   1.77092
   A24        1.92917   0.00201   0.00000   0.00928   0.00370   1.93287
   A25        1.92009   0.00075   0.00000   0.00348   0.00130   1.92139
   A26        1.96492  -0.00162   0.00000  -0.00749  -0.00194   1.96298
   A27        1.89313  -0.00130   0.00000  -0.00600  -0.00345   1.88968
   A28        1.89337  -0.00053   0.00000  -0.00244  -0.00084   1.89253
   A29        1.86062   0.00060   0.00000   0.00277   0.00100   1.86163
   A30        1.94674   0.00122   0.00000   0.00616   0.00067   1.94741
   A31        1.92480  -0.00118   0.00000  -0.00556  -0.00087   1.92393
   A32        1.90938   0.00058   0.00000   0.00253   0.00078   1.91016
   A33        1.89271  -0.00036   0.00000  -0.00181  -0.00026   1.89245
   A34        1.92797  -0.00042   0.00000  -0.00210  -0.00034   1.92763
   A35        1.86027   0.00007   0.00000   0.00041  -0.00003   1.86024
   A36        2.30468   0.00023   0.00000   0.00100   0.00208   2.30676
   A37        2.14301  -0.00061   0.00000  -0.00263  -0.00322   2.13979
   A38        1.83376   0.00036   0.00000   0.00157   0.00112   1.83487
   A39        1.90984  -0.00069   0.00000  -0.00307  -0.00212   1.90772
   A40        2.24654   0.00134   0.00000   0.00613   0.00282   2.24935
   A41        2.12622  -0.00064   0.00000  -0.00305  -0.00072   2.12550
   A42        1.90227  -0.00007   0.00000  -0.00027  -0.00021   1.90206
   A43        2.18549   0.00036   0.00000   0.00162   0.00068   2.18618
   A44        2.19530  -0.00029   0.00000  -0.00135  -0.00047   2.19483
   A45        1.91632  -0.00071   0.00000  -0.00323  -0.00085   1.91547
   A46        2.16993  -0.00011   0.00000  -0.00053  -0.00041   2.16952
   A47        2.19692   0.00081   0.00000   0.00375   0.00126   2.19817
   A48        1.86180   0.00115   0.00000   0.00520   0.00216   1.86396
   A49        2.17731  -0.00203   0.00000  -0.00950  -0.00026   2.17705
   A50        2.24394   0.00090   0.00000   0.00438  -0.00188   2.24206
   A51        1.93551   0.00093   0.00000   0.00428   0.00163   1.93714
   A52        1.94849  -0.00039   0.00000  -0.00182   0.00013   1.94862
   A53        1.92490   0.00022   0.00000   0.00100   0.00072   1.92562
   A54        1.89506  -0.00036   0.00000  -0.00168  -0.00100   1.89405
   A55        1.87901  -0.00034   0.00000  -0.00156  -0.00155   1.87746
   A56        1.87855  -0.00008   0.00000  -0.00039  -0.00006   1.87849
   A57        1.96703  -0.00004   0.00000  -0.00050   0.00053   1.96756
   A58        1.90606  -0.00008   0.00000  -0.00041  -0.00107   1.90499
   A59        1.92013  -0.00047   0.00000  -0.00199  -0.00032   1.91981
   A60        1.90591   0.00036   0.00000   0.00176   0.00050   1.90641
   A61        1.90939   0.00021   0.00000   0.00108   0.00021   1.90960
   A62        1.85169   0.00004   0.00000   0.00013   0.00013   1.85182
   A63        2.29803  -0.00088   0.00000  -0.00449  -0.00134   2.29669
   A64        2.15464   0.00215   0.00000   0.01034   0.00363   2.15827
   A65        1.83018  -0.00128   0.00000  -0.00587  -0.00229   1.82789
   A66        1.91287   0.00125   0.00000   0.00588   0.00233   1.91520
   A67        2.23625  -0.00013   0.00000  -0.00064  -0.00027   2.23598
   A68        2.13407  -0.00112   0.00000  -0.00523  -0.00205   2.13201
   A69        1.90320   0.00091   0.00000   0.00416   0.00164   1.90484
   A70        2.18885  -0.00024   0.00000  -0.00108  -0.00043   2.18842
   A71        2.19105  -0.00067   0.00000  -0.00306  -0.00119   2.18986
   A72        1.91776  -0.00182   0.00000  -0.00849  -0.00298   1.91478
   A73        2.17290   0.00094   0.00000   0.00439   0.00155   2.17445
   A74        2.19251   0.00088   0.00000   0.00410   0.00143   2.19395
   A75        1.86031   0.00095   0.00000   0.00441   0.00137   1.86168
   A76        2.14736   0.00004   0.00000  -0.00015   0.00207   2.14943
   A77        2.24103  -0.00097   0.00000  -0.00415  -0.00313   2.23789
   A78        1.69573  -0.00019   0.00000  -0.00093   0.00000   1.69573
   A79        1.98029  -0.00443   0.00000  -0.02016  -0.00961   1.97068
   A80        1.92139   0.00104   0.00000   0.00457   0.00415   1.92553
   A81        2.15610   0.00062   0.00000   0.00328  -0.00090   2.15520
   A82        2.79723  -0.00152   0.00000  -0.00744  -0.00042   2.79681
   A83        1.88894   0.00028   0.00000   0.00129   0.00311   1.89205
   A84        1.87806  -0.00031   0.00000  -0.00142  -0.00033   1.87774
   A85        1.94642   0.00076   0.00000   0.00352   0.00226   1.94868
   A86        1.88194  -0.00020   0.00000  -0.00094  -0.00155   1.88039
   A87        1.93671  -0.00023   0.00000  -0.00108  -0.00072   1.93599
   A88        1.92940  -0.00032   0.00000  -0.00146  -0.00280   1.92660
   A89        1.92285  -0.00137   0.00000  -0.00631   0.00103   1.92389
   A90        1.92668  -0.00329   0.00000  -0.01534  -0.00453   1.92216
   A91        1.97361   0.00656   0.00000   0.03046   0.00424   1.97785
   A92        1.85179   0.00178   0.00000   0.00826   0.00223   1.85401
   A93        1.90525  -0.00425   0.00000  -0.01971  -0.00564   1.89962
   A94        1.87917   0.00030   0.00000   0.00133   0.00255   1.88172
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   A96        1.93343  -0.00344   0.00000  -0.01611  -0.00207   1.93136
   A97        1.91295   0.00367   0.00000   0.01673  -0.00189   1.91105
   A98        1.88713   0.00032   0.00000   0.00143  -0.00055   1.88658
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   D12        3.03219   0.00013   0.00000   0.00054   0.00223   3.03442
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   D16        0.95806   0.00042   0.00000   0.00197   0.00112   0.95918
   D17        3.09973   0.00029   0.00000   0.00128   0.00041   3.10014
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   D22        0.19642  -0.00161   0.00000  -0.00756  -0.00209   0.19433
   D23        1.24178   0.00213   0.00000   0.00976   0.00470   1.24648
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   D25       -3.06363  -0.00178   0.00000  -0.00815  -0.00474  -3.06836
   D26        0.02244  -0.00005   0.00000  -0.00017  -0.00078   0.02166
   D27        3.01289   0.00171   0.00000   0.00806   0.00320   3.01609
   D28       -0.06826  -0.00039   0.00000  -0.00168  -0.00131  -0.06957
   D29       -0.36967   0.00193   0.00000   0.00868   0.00481  -0.36486
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   D36        1.04572  -0.00029   0.00000  -0.00137   0.00045   1.04617
   D37        1.11153   0.00018   0.00000   0.00082   0.00012   1.11165
   D38       -3.06742  -0.00026   0.00000  -0.00115  -0.00035  -3.06777
   D39       -1.02674  -0.00051   0.00000  -0.00239  -0.00044  -1.02718
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   D52       -0.01445   0.00033   0.00000   0.00159   0.00078  -0.01367
   D53       -3.14015   0.00027   0.00000   0.00124   0.00049  -3.13965
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   D58       -0.00954   0.00033   0.00000   0.00153   0.00081  -0.00872
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   D115       0.61182  -0.00114   0.00000  -0.00525  -0.00174   0.61008
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   D117      -2.37166   0.00041   0.00000   0.00167  -0.00040  -2.37206
   D118       1.79986  -0.00102   0.00000  -0.00524  -0.00233   1.79754
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   D123       3.05044   0.00013   0.00000   0.00056  -0.00060   3.04984
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   D128       1.01189  -0.00106   0.00000  -0.00486   0.00087   1.01275
   D129       0.96179   0.00022   0.00000   0.00101   0.00020   0.96199
   D130      -1.07771   0.00085   0.00000   0.00390  -0.00043  -1.07814
   D131       3.09907  -0.00167   0.00000  -0.00769  -0.00335   3.09572
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   D135       1.20325  -0.00090   0.00000  -0.00417  -0.00103   1.20223
   D136      -0.87099  -0.00008   0.00000  -0.00041  -0.00097  -0.87196
   D137      -2.96809   0.00010   0.00000   0.00047  -0.00169  -2.96978
   D138      -3.07701  -0.00082   0.00000  -0.00383   0.00005  -3.07696
   D139       1.13193   0.00000   0.00000  -0.00007   0.00011   1.13204
   D140      -0.96516   0.00018   0.00000   0.00082  -0.00061  -0.96578
   D141       1.31341  -0.00022   0.00000  -0.00147   0.00267   1.31609
   D142      -1.61157  -0.00481   0.00000  -0.02261  -0.00476  -1.61633
   D143      -2.87353   0.00275   0.00000   0.01247   0.00448  -2.86905
   D144       0.48467  -0.00185   0.00000  -0.00867  -0.00295   0.48172
   D145      -0.80386   0.00193   0.00000   0.00874   0.00475  -0.79912
   D146       2.55434  -0.00266   0.00000  -0.01240  -0.00268   2.55166
   D147      -0.54299  -0.00689   0.00000  -0.03223  -0.00470  -0.54770
   D148       2.37999  -0.00112   0.00000  -0.00562   0.00461   2.38460
   D149       2.78832   0.00281   0.00000   0.01287   0.00523   2.79355
   D150      -0.02973  -0.00083   0.00000  -0.00397  -0.00132  -0.03105
   D151      -0.14499  -0.00150   0.00000  -0.00683  -0.00286  -0.14785
   D152      -2.96303  -0.00514   0.00000  -0.02368  -0.00941  -2.97245
   D153      -0.35656  -0.00286   0.00000  -0.01362   0.00076  -0.35581
   D154       1.61013  -0.00196   0.00000  -0.00936   0.00227   1.61240
   D155      -2.37616  -0.00318   0.00000  -0.01487  -0.00322  -2.37938
         Item               Value     Threshold  Converged?
 Maximum Force            0.010816     0.000450     NO 
 RMS     Force            0.001989     0.000300     NO 
 Maximum Displacement     0.112781     0.001800     NO 
 RMS     Displacement     0.015044     0.001200     NO 
 Predicted change in Energy=-9.400725D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.340493    0.869151    0.803291
      2          6           0       -4.852475    0.916922   -0.649606
      3          6           0       -4.754981   -0.435452   -1.392882
      4          6           0       -3.324189   -0.871552   -1.655972
      5          8           0       -2.534903    0.079540   -2.177071
      6          8           0       -2.910426   -2.061876   -1.456758
      7          6           0       -1.372272    5.076764    1.478105
      8          6           0       -1.317224    4.580533    0.014157
      9          6           0       -0.422797    3.385642   -0.129845
     10          6           0       -0.656091    2.099931   -0.586591
     11          7           0        0.913312    3.384668    0.300961
     12          6           0        1.437672    2.136925    0.119205
     13          7           0        0.502406    1.322270   -0.399665
     14          6           0        5.817549    0.995414    1.694787
     15          6           0        6.086772   -0.108739    0.638918
     16          6           0        4.847473   -0.505519   -0.116381
     17          6           0        3.517091   -0.562463    0.264871
     18          7           0        4.847975   -0.884344   -1.467398
     19          6           0        3.559863   -1.124539   -1.866987
     20          7           0        2.722873   -0.931845   -0.836043
     21          1           0       -4.805900    0.039069    1.352502
     22          1           0       -4.597965    1.794404    1.333846
     23          1           0       -3.252095    0.735682    0.845430
     24          1           0       -5.902788    1.238346   -0.653145
     25          1           0       -4.289237    1.665322   -1.222293
     26          1           0       -5.267392   -1.229443   -0.839323
     27          1           0       -5.241809   -0.327505   -2.373164
     28          1           0       -1.718435    4.279084    2.145762
     29          1           0       -2.066149    5.922019    1.563544
     30          1           0       -0.396642    5.432309    1.838087
     31          1           0       -2.319772    4.306115   -0.330683
     32          1           0       -0.974043    5.398155   -0.637027
     33          1           0       -1.542693    1.696882   -1.054616
     34          1           0        1.400562    4.179246    0.695676
     35          1           0        2.452458    1.864912    0.354892
     36          1           0        5.076244    1.717547    1.328379
     37          1           0        5.454725    0.572537    2.638430
     38          1           0        6.738161    1.547611    1.911048
     39          1           0        6.503994   -0.993923    1.140937
     40          1           0        6.854377    0.229192   -0.070720
     41          1           0        3.094480   -0.365265    1.236716
     42          1           0        5.669517   -0.957782   -2.055903
     43          1           0        3.272969   -1.419274   -2.864176
     44          8           0       -0.486749   -1.128644   -2.391048
     45          1           0       -0.982977   -1.971596   -2.259763
     46          1           0       -1.485585   -0.361138   -2.418676
     47          6           0       -2.783682   -1.519507    3.322779
     48          1           0       -3.157368   -1.570125    2.296873
     49          1           0       -3.117201   -2.417594    3.857700
     50          1           0       -3.251383   -0.650992    3.803536
     51          6           0       -1.241899   -1.392753    3.363244
     52          1           0       -0.899277   -1.249661    4.397917
     53          1           0       -0.921294   -0.501536    2.807848
     54          6           0       -0.503278   -2.627719    2.753213
     55          1           0       -0.857285   -3.539130    3.248070
     56          1           0        0.576781   -2.550538    2.915051
     57          6           0       -0.776156   -2.695318    1.262873
     58          8           0       -0.214297   -1.912538    0.427386
     59          7           0       -1.818578   -3.443213    0.837828
     60          1           0       -2.207749   -3.265063   -0.095125
     61          1           0       -2.386060   -3.966567    1.492585
     62         30           0        0.667221   -0.684408   -0.883438
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1747754      0.1052383      0.0891879
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2949.5081169405 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19617 LenP2D=   73584.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.64D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001838    0.000121    0.000946 Ang=   0.24 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.46705634     A.U. after   11 cycles
            NFock= 11  Conv=0.38D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19617 LenP2D=   73584.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000868600    0.002271408   -0.001087403
      3        6           0.000605238    0.000803742    0.001967412
      4        6           0.000512459    0.000393515   -0.005940767
      5        8          -0.005925254    0.000875737    0.002265750
      6        8          -0.003491522    0.000896609    0.003322503
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.002681411    0.001743312   -0.001755807
      9        6           0.000147367   -0.001266776   -0.001336430
     10        6          -0.000909332   -0.000177559    0.001639488
     11        7          -0.000642358    0.000604939    0.000357603
     12        6          -0.000156543   -0.001477229    0.001379166
     13        7           0.001428626    0.001268597   -0.003642698
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000795570   -0.002446983    0.000974053
     16        6          -0.000146402   -0.001621667    0.000029467
     17        6           0.000090787    0.001355768   -0.001178775
     18        7          -0.000454177    0.000906724    0.000389734
     19        6          -0.000751845   -0.001493870   -0.001360350
     20        7          -0.000285770    0.000670225    0.001499742
     21        1          -0.000009346    0.000328610    0.000098927
     22        1           0.001403796    0.000746537    0.000332553
     23        1           0.000698343   -0.000141379    0.000231293
     24        1          -0.000324915   -0.000683056    0.000188526
     25        1          -0.000854661    0.000052628    0.000073583
     26        1          -0.000444078   -0.000413226   -0.000732152
     27        1           0.000165844   -0.001732633    0.000154720
     28        1           0.000112079    0.000571528    0.000715161
     29        1          -0.000093146   -0.000811367    0.000298198
     30        1           0.000161692   -0.000869401   -0.000509314
     31        1           0.000231278    0.000038645    0.000473986
     32        1          -0.000428223   -0.000329254   -0.000153113
     33        1          -0.000455099   -0.001143179    0.001241124
     34        1           0.000192500   -0.000067735   -0.000107303
     35        1           0.000017824    0.000257152    0.000205605
     36        1           0.001154983    0.000370799    0.000229881
     37        1          -0.001165001   -0.000040233   -0.000422447
     38        1           0.000271925   -0.000927798    0.001111208
     39        1           0.001212966    0.000877898   -0.000161889
     40        1          -0.001057321    0.000784668   -0.000374039
     41        1          -0.000296729   -0.000468262   -0.000121102
     42        1          -0.000126950    0.000049980   -0.000157748
     43        1           0.000035145    0.000212687   -0.000082999
     44        8           0.006291953    0.003234746    0.001809188
     45        1           0.004216205   -0.000761292   -0.002531685
     46        1           0.002633351   -0.004692832   -0.000368375
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000586187    0.000300142   -0.000947977
     49        1          -0.000468858   -0.000525315    0.000906255
     50        1           0.000246587   -0.000739262   -0.000122136
     51        6           0.000654280    0.001170907   -0.001790438
     52        1          -0.000680411   -0.002878525   -0.000882192
     53        1          -0.000967967    0.001632746    0.000048963
     54        6           0.002708003   -0.003023892    0.000955696
     55        1           0.000791131   -0.001200975    0.000073856
     56        1           0.000332472    0.001046384    0.000398462
     57        6          -0.022362612    0.005760176   -0.003588759
     58        8           0.016534889    0.001557886    0.007407832
     59        7          -0.000485938   -0.001531874    0.001197377
     60        1           0.000586798    0.001704967   -0.002228224
     61        1           0.002487748   -0.002773201    0.000294303
     62       30          -0.003038175   -0.003004700   -0.004776255
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.022362612 RMS     0.002639055

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010368166 RMS     0.001480643
 Search for a local minimum.
 Step number  31 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   18   20   21   22   23
                                                     24   25   26   27   28
                                                     29   30   19   31
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -6.99181   0.00000   0.00127   0.00236   0.00255
     Eigenvalues ---    0.00319   0.00348   0.00361   0.00407   0.00470
     Eigenvalues ---    0.00767   0.00822   0.00880   0.00902   0.01149
     Eigenvalues ---    0.01151   0.01427   0.01643   0.01676   0.01748
     Eigenvalues ---    0.01919   0.02114   0.02271   0.02323   0.02353
     Eigenvalues ---    0.02396   0.02429   0.02511   0.02560   0.02576
     Eigenvalues ---    0.02718   0.02726   0.03032   0.03191   0.03497
     Eigenvalues ---    0.03694   0.03853   0.03901   0.04023   0.04368
     Eigenvalues ---    0.04597   0.04696   0.04800   0.04937   0.05124
     Eigenvalues ---    0.05298   0.05345   0.05373   0.05404   0.05422
     Eigenvalues ---    0.05467   0.05516   0.05576   0.05593   0.05598
     Eigenvalues ---    0.05681   0.05802   0.06912   0.07326   0.07735
     Eigenvalues ---    0.08380   0.08452   0.08720   0.08842   0.09144
     Eigenvalues ---    0.09378   0.09462   0.10627   0.11451   0.12074
     Eigenvalues ---    0.12381   0.12609   0.12757   0.12832   0.12985
     Eigenvalues ---    0.13467   0.14696   0.15316   0.15647   0.15794
     Eigenvalues ---    0.15949   0.15959   0.15990   0.15994   0.15997
     Eigenvalues ---    0.15998   0.15998   0.15999   0.16000   0.16001
     Eigenvalues ---    0.16001   0.16004   0.16012   0.16040   0.16077
     Eigenvalues ---    0.16159   0.16305   0.16446   0.16773   0.18256
     Eigenvalues ---    0.19636   0.20561   0.20782   0.21627   0.22284
     Eigenvalues ---    0.22379   0.22799   0.22810   0.23125   0.23263
     Eigenvalues ---    0.23389   0.23982   0.24439   0.24745   0.25261
     Eigenvalues ---    0.26030   0.27567   0.28140   0.28521   0.28728
     Eigenvalues ---    0.28832   0.29137   0.29598   0.30674   0.32368
     Eigenvalues ---    0.32680   0.33561   0.35773   0.36854   0.36998
     Eigenvalues ---    0.37159   0.37172   0.37219   0.37224   0.37225
     Eigenvalues ---    0.37227   0.37228   0.37229   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37231   0.37232   0.37234   0.37239
     Eigenvalues ---    0.37247   0.37305   0.37462   0.37810   0.39455
     Eigenvalues ---    0.42752   0.43314   0.44486   0.46689   0.47135
     Eigenvalues ---    0.47685   0.47697   0.47780   0.48687   0.50612
     Eigenvalues ---    0.51111   0.52034   0.58422   0.59681   0.59730
     Eigenvalues ---    0.61647   0.71267   0.73573   0.788531000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.99182367D+00 EMin=-6.99180746D+00
 I=     1 Eig=   -6.99D+00 Dot1=  6.39D-03
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  6.39D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -3.12D-04.
 Quartic linear search produced a step of  1.05886.
 New curvilinear step failed, DQL= 6.98D+00 SP=-8.99D-02.
 ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 7.00D+00 SP=-1.00D-01.
 ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 7.01D+00 SP=-9.22D-02.
 ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   120 Max:0.448571E-01 RMS: 3180.63     Conv:0.308175E-01
 Iteration  1 RMS(Cart)=  0.00030171 RMS(Int)=  0.00489634
 SLEqS3 Cycle:    41 Max:0.411229E-01 RMS: 244.988     Conv:0.237373E-02
 Iteration  2 RMS(Cart)=  0.00342991 RMS(Int)=  0.00404326
 SLEqS3 Cycle:    30 Max:0.450232E-01 RMS: 601.046     Conv:0.582363E-02
 Iteration  3 RMS(Cart)=  0.00244001 RMS(Int)=  0.00462135
 SLEqS3 Cycle:    15 Max:0.467841E-01 RMS: 466.616     Conv:0.452110E-02
 Iteration  4 RMS(Cart)=  0.00090133 RMS(Int)=  0.00439054
 SLEqS3 Cycle:    15 Max:0.492072E-01 RMS: 233.037     Conv:0.225793E-02
 Iteration  5 RMS(Cart)=  0.00616044 RMS(Int)=  0.00349308
 SLEqS3 Cycle:  1861 Max:0.159822E-01 RMS:0.144493E-02 Conv:0.101065E-01
 SLEqS3 Cycle:   105 Max:0.478156E-01 RMS: 1043.07     Conv:0.101065E-01
 Iteration  6 RMS(Cart)=  0.00010216 RMS(Int)=  0.00346941
 SLEqS3 Cycle:    30 Max:0.480650E-01 RMS: 70.7096     Conv:0.685111E-03
 New curvilinear step failed, DQL= 6.99D-03 SP=-3.41D-02.
 ITry= 4 IFail=1 DXMaxC= 5.25D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   120 Max:0.187902E-01 RMS: 1655.04     Conv:0.160359E-01
 Iteration  1 RMS(Cart)=  0.00025693 RMS(Int)=  0.00350511
 SLEqS3 Cycle:    39 Max:0.190677E-01 RMS: 125.504     Conv:0.121602E-02
 Iteration  2 RMS(Cart)=  0.00067063 RMS(Int)=  0.00333749
 SLEqS3 Cycle:    30 Max:0.191798E-01 RMS: 87.3653     Conv:0.846492E-03
 Iteration  3 RMS(Cart)=  0.00040826 RMS(Int)=  0.00343899
 SLEqS3 Cycle:    51 Max:0.197753E-01 RMS:0.245355E-02 Conv:0.438261E-03
 Iteration  4 RMS(Cart)=  0.00034672 RMS(Int)=  0.00335252
 SLEqS3 Cycle:  1861 Max:0.782575E-02 RMS:0.736594E-03 Conv:0.988756E-05
 SLEqS3 Cycle:  1861 Max:0.788345E-02 RMS:0.737951E-03 Conv:0.988756E-05
 Iteration  5 RMS(Cart)=  0.00000086 RMS(Int)=  0.37835343
 ITry= 5 IFail=0 DXMaxC= 4.98D-03 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00155   0.00008   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00099  -0.00007   0.00000   0.00000   1.14106
    Z1        1.49735  -0.00225  -0.00002   0.00000   0.00000   1.49735
    X7       -2.79383   0.00230   0.00001   0.00000   0.00000  -2.79383
    Y7        8.99114  -0.00052  -0.00002   0.00000   0.00000   8.99114
    Z7        3.25690  -0.00106   0.00005   0.00000   0.00000   3.25690
   X14       10.67113   0.00055   0.00003   0.00000   0.00000  10.67113
   Y14        1.10936  -0.00211   0.00003   0.00000   0.00000   1.10936
   Z14        4.16561   0.00069  -0.00004   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00248  -0.00011   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00312   0.00006   0.00000   0.00000  -3.52321
   Z47        6.28750  -0.00146   0.00001   0.00000   0.00000   6.28750
    R1        2.91246   0.00295   0.00652  -0.01496   0.00042   2.91288
    R2        2.07636  -0.00020   0.00405  -0.01322   0.00069   2.07704
    R3        2.07343   0.00043   0.00391  -0.00711   0.00067   2.07410
    R4        2.07371   0.00073   0.00069   0.01184   0.00027   2.07398
    R5        2.92198   0.00253   0.00836  -0.00212   0.00067   2.92265
    R6        2.07568   0.00009   0.00090  -0.00909  -0.00013   2.07555
    R7        2.07467  -0.00047  -0.00207  -0.01300  -0.00052   2.07414
    R8        2.87000   0.00165   0.00439  -0.01215  -0.00008   2.86992
    R9        2.06958   0.00019   0.00136   0.00006   0.00024   2.06982
   R10        2.07836  -0.00042  -0.00194  -0.00677  -0.00035   2.07801
   R11        2.53469  -0.00076  -0.00210  -0.09360  -0.00178   2.53292
   R12        2.41098  -0.00069   0.01502   0.01871   0.00314   2.41412
   R13        2.19862   0.00745   0.01803   0.00989   0.00199   2.20061
   R14        3.94949   0.00354   0.00829  -0.00428   0.00129   3.95078
   R15        2.92292   0.00148   0.00442  -0.08314   0.00000   2.92293
   R16        2.07172  -0.00005   0.00164   0.01444   0.00065   2.07237
   R17        2.07287  -0.00055  -0.00012  -0.00499  -0.00014   2.07273
   R18        2.07685  -0.00032  -0.00384  -0.00642  -0.00085   2.07600
   R19        2.83365   0.00049   0.00170  -0.01834   0.00038   2.83402
   R20        2.06951  -0.00039  -0.00204   0.00575  -0.00020   2.06930
   R21        2.07897  -0.00031  -0.00125   0.00962  -0.00029   2.07869
   R22        2.61582  -0.00048  -0.00140  -0.00665  -0.00021   2.61561
   R23        2.65288   0.00013  -0.00113   0.01482  -0.00010   2.65279
   R24        2.66030  -0.00054  -0.00253  -0.01902  -0.00028   2.66002
   R25        2.04192   0.00017   0.00138   0.00316   0.00036   2.04227
   R26        2.58060   0.00054  -0.00292  -0.00309  -0.00012   2.58048
   R27        1.91280  -0.00001   0.00024  -0.00134   0.00005   1.91284
   R28        2.54069  -0.00023  -0.00189   0.02105  -0.00017   2.54052
   R29        2.03471   0.00000   0.00016  -0.00002   0.00000   2.03471
   R30        3.91313  -0.00113  -0.00190  -0.01104   0.00017   3.91329
   R31        2.93151   0.00127   0.00104  -0.00320   0.00012   2.93163
   R32        2.07463  -0.00058  -0.00018  -0.00358  -0.00008   2.07455
   R33        2.07089   0.00011  -0.00098  -0.00480  -0.00023   2.07067
   R34        2.06942   0.00005   0.00126   0.00063   0.00017   2.06958
   R35        2.84325   0.00107   0.00486   0.00680   0.00063   2.84388
   R36        2.07840  -0.00037  -0.00154  -0.00307  -0.00046   2.07793
   R37        2.07612  -0.00030  -0.00140  -0.00112  -0.00022   2.07590
   R38        2.61747  -0.00038  -0.00533  -0.03600  -0.00082   2.61665
   R39        2.65152   0.00041   0.00026   0.01046  -0.00005   2.65147
   R40        2.65857  -0.00115  -0.00375  -0.02137  -0.00055   2.65802
   R41        2.03702  -0.00006  -0.00053  -0.00133   0.00024   2.03726
   R42        2.58872   0.00062   0.00043   0.01921   0.00019   2.58891
   R43        1.91475  -0.00002  -0.00081  -0.00151   0.00002   1.91477
   R44        2.53570   0.00028  -0.00277  -0.00471  -0.00019   2.53552
   R45        2.03842   0.00002   0.00033   0.00069  -0.00012   2.03830
   R46        3.91369  -0.00132  -0.00248  -0.01573   0.00000   3.91369
   R47        1.86504   0.00005   0.00342   0.01500   0.00083   1.86587
   R48        2.38098   0.00188   0.00746  -0.05655   0.00008   2.38106
   R49        3.68467  -0.00338  -0.00943   0.02145  -0.00085   3.68382
   R50        2.06550   0.00107  -0.00260   0.00066  -0.00040   2.06511
   R51        2.07348   0.00100   0.00266  -0.01053   0.00015   2.07363
   R52        2.07370  -0.00074   0.00313  -0.02048   0.00030   2.07400
   R53        2.92438  -0.00191  -0.00235  -0.06720  -0.00012   2.92425
   R54        2.07734  -0.00132  -0.00636  -0.00409  -0.00115   2.07618
   R55        2.07485   0.00100   0.00488  -0.01758   0.00053   2.07538
   R56        2.95356   0.00080  -0.00132   0.00362   0.00023   2.95379
   R57        2.07084   0.00076   0.00382  -0.00153   0.00060   2.07144
   R58        2.06895   0.00046   0.00252  -0.01306   0.00011   2.06905
   R59        2.86600   0.00067  -0.00025  -0.02273   0.00005   2.86606
   R60        2.41003   0.00344   0.00000   0.08533   0.00000   2.41003
   R61        2.55404  -0.00030   0.01367  -0.03065   0.00079   2.55482
   R62        3.78117  -0.00090   0.00000  -0.06542   0.00000   3.78117
   R63        1.93970   0.00220   0.01697   0.06885   0.00412   1.94382
   R64        1.91287   0.00015   0.00035   0.01119  -0.00030   1.91256
    A1        1.93255   0.00025   0.00048  -0.00443   0.00014   1.93269
    A2        1.93024   0.00072   0.00269   0.00515   0.00039   1.93063
    A3        1.94922  -0.00011   0.00171  -0.00436   0.00031   1.94953
    A4        1.87127  -0.00003  -0.00229  -0.00082  -0.00048   1.87080
    A5        1.88497  -0.00010  -0.00100   0.00648  -0.00013   1.88484
    A6        1.89309  -0.00077  -0.00188  -0.00182  -0.00028   1.89281
    A7        1.98788   0.00011  -0.00073  -0.05711  -0.00022   1.98766
    A8        1.90685  -0.00005   0.00191   0.00847   0.00013   1.90697
    A9        1.92032   0.00012  -0.00118   0.01361  -0.00013   1.92019
   A10        1.89092  -0.00005   0.00008   0.02710   0.00007   1.89098
   A11        1.88927  -0.00016   0.00024   0.01789   0.00003   1.88931
   A12        1.86440   0.00002  -0.00030  -0.00698   0.00015   1.86455
   A13        1.97557   0.00231  -0.00078  -0.00445  -0.00012   1.97545
   A14        1.94080  -0.00055   0.00203  -0.01813   0.00021   1.94101
   A15        1.89093   0.00076   0.00183   0.03258   0.00040   1.89133
   A16        1.89670  -0.00096  -0.00131   0.00566   0.00026   1.89696
   A17        1.86585  -0.00124  -0.00008  -0.01063  -0.00035   1.86550
   A18        1.89080  -0.00045  -0.00183  -0.00475  -0.00044   1.89036
   A19        2.00211   0.00362   0.00403   0.07489   0.00080   2.00290
   A20        2.14883  -0.00316  -0.00301  -0.04119  -0.00086   2.14797
   A21        2.13102  -0.00039  -0.00080  -0.03285   0.00010   2.13113
   A22        1.92071   0.00056  -0.00081   0.04934   0.00029   1.92100
   A23        1.77092   0.00155   0.00206   0.00403  -0.00043   1.77050
   A24        1.93287   0.00132   0.00392   0.00877   0.00053   1.93339
   A25        1.92139   0.00044   0.00137  -0.02070   0.00009   1.92148
   A26        1.96298  -0.00129  -0.00205  -0.01826  -0.00041   1.96257
   A27        1.88968  -0.00080  -0.00366   0.00778  -0.00056   1.88912
   A28        1.89253  -0.00032  -0.00089   0.00226  -0.00012   1.89241
   A29        1.86163   0.00060   0.00106   0.02169   0.00045   1.86208
   A30        1.94741   0.00030   0.00070  -0.05090   0.00001   1.94742
   A31        1.92393  -0.00089  -0.00092  -0.00809  -0.00024   1.92369
   A32        1.91016   0.00069   0.00083   0.01666   0.00008   1.91024
   A33        1.89245  -0.00005  -0.00028   0.02205  -0.00005   1.89240
   A34        1.92763  -0.00007  -0.00036   0.02272   0.00007   1.92770
   A35        1.86024  -0.00001  -0.00004  -0.00007   0.00013   1.86036
   A36        2.30676   0.00008   0.00221  -0.02768   0.00007   2.30683
   A37        2.13979  -0.00023  -0.00341   0.00962  -0.00031   2.13948
   A38        1.83487   0.00013   0.00118   0.01751   0.00025   1.83512
   A39        1.90772  -0.00014  -0.00224  -0.01527  -0.00029   1.90742
   A40        2.24935   0.00079   0.00298   0.01463   0.00052   2.24987
   A41        2.12550  -0.00064  -0.00076   0.00128  -0.00022   2.12528
   A42        1.90206  -0.00001  -0.00022  -0.01012  -0.00011   1.90195
   A43        2.18618   0.00017   0.00072   0.00676   0.00019   2.18637
   A44        2.19483  -0.00016  -0.00050   0.00318  -0.00008   2.19475
   A45        1.91547  -0.00064  -0.00090  -0.01149  -0.00015   1.91533
   A46        2.16952   0.00000  -0.00044   0.00304  -0.00014   2.16938
   A47        2.19817   0.00064   0.00133   0.00849   0.00028   2.19845
   A48        1.86396   0.00070   0.00229   0.01938   0.00033   1.86429
   A49        2.17705  -0.00195  -0.00027  -0.02373  -0.00005   2.17700
   A50        2.24206   0.00127  -0.00200   0.00473  -0.00027   2.24179
   A51        1.93714   0.00069   0.00172   0.00276   0.00027   1.93740
   A52        1.94862  -0.00040   0.00014  -0.00314  -0.00002   1.94860
   A53        1.92562   0.00003   0.00076   0.00160   0.00010   1.92572
   A54        1.89405  -0.00021  -0.00106  -0.00097  -0.00022   1.89383
   A55        1.87746  -0.00012  -0.00164  -0.00080  -0.00017   1.87730
   A56        1.87849  -0.00001  -0.00006   0.00053   0.00002   1.87851
   A57        1.96756  -0.00038   0.00056  -0.02168  -0.00003   1.96753
   A58        1.90499   0.00017  -0.00114  -0.00353  -0.00006   1.90493
   A59        1.91981  -0.00038  -0.00034   0.00826  -0.00015   1.91966
   A60        1.90641   0.00033   0.00053   0.01071   0.00017   1.90659
   A61        1.90960   0.00028   0.00022   0.00842  -0.00005   1.90955
   A62        1.85182   0.00001   0.00014  -0.00090   0.00012   1.85194
   A63        2.29669  -0.00098  -0.00142  -0.03667   0.00003   2.29673
   A64        2.15827   0.00143   0.00384   0.04654   0.00019   2.15846
   A65        1.82789  -0.00045  -0.00242  -0.00994  -0.00023   1.82767
   A66        1.91520   0.00049   0.00246   0.01674   0.00034   1.91553
   A67        2.23598   0.00016  -0.00029  -0.00953  -0.00002   2.23596
   A68        2.13201  -0.00065  -0.00217  -0.00721  -0.00032   2.13169
   A69        1.90484   0.00031   0.00173   0.00647   0.00020   1.90504
   A70        2.18842   0.00002  -0.00045  -0.00342   0.00001   2.18843
   A71        2.18986  -0.00033  -0.00126  -0.00293  -0.00021   2.18965
   A72        1.91478  -0.00088  -0.00316  -0.02441  -0.00051   1.91427
   A73        2.17445   0.00038   0.00164   0.01475   0.00017   2.17462
   A74        2.19395   0.00050   0.00152   0.00964   0.00034   2.19429
   A75        1.86168   0.00054   0.00145   0.01161   0.00020   1.86188
   A76        2.14943  -0.00038   0.00220  -0.03436   0.00021   2.14964
   A77        2.23789  -0.00017  -0.00332   0.02334  -0.00042   2.23747
   A78        1.69573  -0.00077   0.00000  -0.02212  -0.00004   1.69569
   A79        1.97068  -0.00216  -0.01018   0.11219  -0.00022   1.97046
   A80        1.92553   0.00023   0.00439  -0.02309   0.00028   1.92581
   A81        2.15520   0.00018  -0.00096   0.00224  -0.00024   2.15496
   A82        2.79681  -0.00143  -0.00045   0.00173   0.00007   2.79688
   A83        1.89205   0.00005   0.00330   0.01985   0.00091   1.89296
   A84        1.87774  -0.00020  -0.00034  -0.00155  -0.00013   1.87761
   A85        1.94868   0.00046   0.00240  -0.02045  -0.00010   1.94858
   A86        1.88039  -0.00030  -0.00164   0.00059  -0.00034   1.88006
   A87        1.93599   0.00004  -0.00076  -0.01492  -0.00015   1.93584
   A88        1.92660  -0.00009  -0.00296   0.01763  -0.00019   1.92641
   A89        1.92389  -0.00119   0.00109   0.02355   0.00008   1.92397
   A90        1.92216  -0.00255  -0.00479  -0.02552  -0.00051   1.92165
   A91        1.97785   0.00515   0.00449  -0.01261   0.00015   1.97800
   A92        1.85401   0.00143   0.00236  -0.00276   0.00043   1.85445
   A93        1.89962  -0.00327  -0.00597  -0.00430  -0.00060   1.89902
   A94        1.88172   0.00023   0.00270   0.02227   0.00047   1.88219
   A95        1.90524   0.00118   0.00317   0.05833   0.00030   1.90554
   A96        1.93136  -0.00292  -0.00219  -0.02846  -0.00039   1.93097
   A97        1.91105   0.00318  -0.00200  -0.05791  -0.00015   1.91090
   A98        1.88658   0.00033  -0.00058  -0.00896   0.00006   1.88664
   A99        1.92683  -0.00149  -0.00117  -0.01031  -0.00017   1.92665
   A100       1.90275  -0.00035   0.00277   0.04775   0.00035   1.90310
   A101       2.13783  -0.00325   0.00099  -0.10877  -0.00012   2.13771
   A102       2.06290   0.00378   0.00867   0.01180   0.00022   2.06312
   A103       2.06396   0.00023  -0.00805   0.09955   0.00004   2.06400
   A104       3.14159   0.01037   0.00000   0.33870   0.00000   3.14159
   A105       2.07400  -0.00175  -0.00289   0.01938  -0.00073   2.07327
   A106       2.11189   0.00049   0.00128  -0.00168   0.00034   2.11223
   A107       2.05454   0.00189   0.00338  -0.00041   0.00077   2.05531
   A108       1.76138  -0.00004   0.00042   0.06977   0.00006   1.76145
   A109       1.93298   0.00179   0.00509  -0.01927   0.00010   1.93307
   A110       1.98962  -0.00335  -0.00059  -0.12779  -0.00003   1.98959
   A111       2.18696  -0.00101  -0.00458  -0.04554  -0.00032   2.18664
   A112       1.92726   0.00405   0.00222  -0.01719   0.00011   1.92737
   A113       1.67695  -0.00195  -0.00257   0.11065   0.00007   1.67703
    D1       -0.89161  -0.00018  -0.00176  -0.00018  -0.00029  -0.89190
    D2        1.22527  -0.00020  -0.00076   0.00216  -0.00025   1.22501
    D3       -3.01632  -0.00013  -0.00068   0.00654  -0.00008  -3.01640
    D4       -2.96335  -0.00076  -0.00093   0.00038  -0.00003  -2.96338
    D5       -0.84647  -0.00078   0.00007   0.00271   0.00000  -0.84647
    D6        1.19513  -0.00072   0.00015   0.00709   0.00018   1.19530
    D7        1.20975  -0.00021  -0.00155   0.00210  -0.00015   1.20960
    D8       -2.95655  -0.00023  -0.00055   0.00443  -0.00012  -2.95667
    D9       -0.91496  -0.00016  -0.00047   0.00881   0.00006  -0.91490
   D10       -1.18262   0.00021   0.00302   0.00367  -0.00012  -1.18274
   D11        0.95834   0.00024   0.00227  -0.00590   0.00029   0.95863
   D12        3.03442  -0.00016   0.00236  -0.00207   0.00013   3.03455
   D13        2.97485   0.00023   0.00100   0.01111  -0.00019   2.97466
   D14       -1.16737   0.00027   0.00025   0.00153   0.00022  -1.16715
   D15        0.90871  -0.00013   0.00035   0.00536   0.00006   0.90877
   D16        0.95918   0.00032   0.00119  -0.00424  -0.00041   0.95877
   D17        3.10014   0.00035   0.00044  -0.01382   0.00000   3.10014
   D18       -1.10696  -0.00005   0.00053  -0.00999  -0.00016  -1.10712
   D19       -0.83416   0.00030   0.00322  -0.02378   0.00046  -0.83371
   D20        2.35959  -0.00124  -0.00111  -0.04124  -0.00030   2.35929
   D21       -2.99942   0.00010   0.00211  -0.00146   0.00007  -2.99934
   D22        0.19433  -0.00144  -0.00221  -0.01893  -0.00068   0.19365
   D23        1.24648   0.00178   0.00497   0.00687   0.00064   1.24712
   D24       -1.84296   0.00024   0.00065  -0.01060  -0.00012  -1.84307
   D25       -3.06836  -0.00159  -0.00502  -0.00687  -0.00049  -3.06886
   D26        0.02166  -0.00016  -0.00083   0.01008   0.00023   0.02189
   D27        3.01609   0.00176   0.00339   0.02665   0.00038   3.01647
   D28       -0.06957   0.00000  -0.00139   0.00483  -0.00045  -0.07002
   D29       -0.36486   0.00105   0.00509  -0.05392  -0.00012  -0.36499
   D30        0.36261   0.00101   0.00488  -0.02625   0.00076   0.36336
   D31       -1.00902   0.00052  -0.00011   0.01344   0.00012  -1.00890
   D32        1.09475   0.00005  -0.00061   0.00215  -0.00010   1.09465
   D33        3.13534  -0.00007  -0.00070   0.00723  -0.00004   3.13530
   D34       -3.09818   0.00038   0.00107   0.01151   0.00042  -3.09777
   D35       -0.99442  -0.00008   0.00057   0.00022   0.00021  -0.99421
   D36        1.04617  -0.00021   0.00048   0.00530   0.00027   1.04644
   D37        1.11165   0.00016   0.00013   0.00990   0.00006   1.11171
   D38       -3.06777  -0.00031  -0.00037  -0.00139  -0.00016  -3.06793
   D39       -1.02718  -0.00043  -0.00046   0.00369  -0.00010  -1.02727
   D40        2.11595  -0.00124  -0.00107  -0.02218  -0.00013   2.11582
   D41       -0.95186  -0.00088  -0.00060  -0.01146  -0.00013  -0.95199
   D42       -0.00615  -0.00028  -0.00019   0.00545   0.00019  -0.00596
   D43       -3.07396   0.00008   0.00028   0.01617   0.00019  -3.07377
   D44       -2.03845  -0.00021   0.00022  -0.01997   0.00002  -2.03842
   D45        1.17693   0.00016   0.00069  -0.00925   0.00003   1.17695
   D46       -3.04697  -0.00038  -0.00161   0.01317  -0.00034  -3.04731
   D47        0.13234  -0.00057  -0.00085  -0.00627  -0.00029   0.13206
   D48        0.03025  -0.00071  -0.00218   0.00392  -0.00036   0.02988
   D49       -3.07362  -0.00090  -0.00142  -0.01553  -0.00031  -3.07393
   D50        3.07130  -0.00001   0.00056  -0.01726   0.00007   3.07136
   D51       -0.05469  -0.00003   0.00026  -0.00520   0.00006  -0.05463
   D52       -0.01367   0.00027   0.00083  -0.00735   0.00007  -0.01360
   D53       -3.13965   0.00025   0.00052   0.00471   0.00006  -3.13959
   D54       -0.03614   0.00089   0.00272   0.00084   0.00052  -0.03561
   D55        3.11993  -0.00015   0.00144  -0.02541   0.00006   3.11999
   D56        3.07091   0.00110   0.00212   0.01902   0.00049   3.07140
   D57       -0.05621   0.00006   0.00084  -0.00722   0.00003  -0.05618
   D58       -0.00872   0.00029   0.00086   0.00830   0.00026  -0.00846
   D59        3.12586   0.00009  -0.00027   0.01480  -0.00008   3.12579
   D60        3.11717   0.00032   0.00118  -0.00379   0.00027   3.11744
   D61       -0.03143   0.00012   0.00006   0.00270  -0.00007  -0.03150
   D62        0.02717  -0.00072  -0.00213  -0.00530  -0.00047   0.02670
   D63       -3.12961   0.00034  -0.00076   0.02193   0.00002  -3.12959
   D64       -3.10727  -0.00051  -0.00097  -0.01190  -0.00013  -3.10740
   D65        0.01913   0.00054   0.00039   0.01534   0.00036   0.01949
   D66        2.87274  -0.00004   0.00015   0.03219   0.00024   2.87297
   D67        0.52304   0.00009   0.00229   0.05106   0.00053   0.52357
   D68       -1.34480   0.00321   0.00277  -0.00437   0.00040  -1.34440
   D69       -0.25117  -0.00129  -0.00145   0.00007  -0.00034  -0.25150
   D70       -2.60086  -0.00116   0.00069   0.01894  -0.00004  -2.60090
   D71        1.81449   0.00196   0.00117  -0.03650  -0.00017   1.81431
   D72       -0.64391  -0.00052  -0.00172   0.00008  -0.00015  -0.64407
   D73       -2.76565  -0.00080  -0.00197   0.00337  -0.00031  -2.76596
   D74        1.49251  -0.00070  -0.00129   0.00182  -0.00034   1.49217
   D75        1.47177  -0.00058  -0.00178  -0.00140  -0.00026   1.47151
   D76       -0.64997  -0.00086  -0.00204   0.00188  -0.00042  -0.65039
   D77       -2.67500  -0.00076  -0.00136   0.00034  -0.00045  -2.67545
   D78       -2.72332  -0.00083  -0.00126  -0.00171  -0.00018  -2.72350
   D79        1.43813  -0.00111  -0.00152   0.00157  -0.00034   1.43779
   D80       -0.58690  -0.00101  -0.00084   0.00003  -0.00037  -0.58727
   D81       -0.56853  -0.00024   0.00068   0.00992   0.00005  -0.56847
   D82        2.54116  -0.00047   0.00078   0.00660  -0.00010   2.54106
   D83        1.55240  -0.00005  -0.00001  -0.00147   0.00008   1.55248
   D84       -1.62110  -0.00027   0.00009  -0.00478  -0.00007  -1.62118
   D85       -2.71067   0.00030   0.00058   0.00813   0.00030  -2.71037
   D86        0.39902   0.00008   0.00068   0.00482   0.00014   0.39916
   D87        3.08728   0.00016   0.00240   0.01396   0.00017   3.08745
   D88       -0.05373  -0.00022  -0.00010  -0.00218  -0.00024  -0.05396
   D89       -0.02685   0.00032   0.00222   0.01589   0.00030  -0.02656
   D90        3.11532  -0.00005  -0.00028  -0.00025  -0.00011   3.11522
   D91       -3.09436  -0.00016  -0.00212  -0.01208  -0.00014  -3.09451
   D92        0.03577   0.00000  -0.00053  -0.00179   0.00004   0.03581
   D93        0.02255  -0.00035  -0.00206  -0.01538  -0.00026   0.02229
   D94       -3.13050  -0.00019  -0.00047  -0.00510  -0.00008  -3.13058
   D95        0.02160  -0.00017  -0.00154  -0.01051  -0.00023   0.02137
   D96       -2.86227  -0.00013  -0.00216  -0.01766  -0.00013  -2.86240
   D97       -3.12054   0.00018   0.00078   0.00448   0.00015  -3.12039
   D98        0.27878   0.00022   0.00016  -0.00267   0.00025   0.27903
   D99       -0.00998   0.00025   0.00114   0.00927   0.00013  -0.00986
   D100       3.12707   0.00003   0.00139   0.00680   0.00008   3.12715
   D101      -3.14011   0.00009  -0.00046  -0.00102  -0.00005  -3.14016
   D102      -0.00305  -0.00013  -0.00021  -0.00349  -0.00010  -0.00315
   D103      -0.00688  -0.00004   0.00027   0.00093   0.00006  -0.00681
   D104       2.85964  -0.00013   0.00209  -0.00294   0.00009   2.85973
   D105       3.13931   0.00018   0.00001   0.00343   0.00011   3.13943
   D106      -0.27736   0.00009   0.00182  -0.00044   0.00014  -0.27721
   D107       0.92320  -0.00142   0.00069  -0.03149  -0.00004   0.92316
   D108       3.11123   0.00036   0.00502  -0.02259  -0.00007   3.11115
   D109      -1.18721   0.00067   0.00016   0.08575  -0.00009  -1.18730
   D110      -1.90235  -0.00146  -0.00108  -0.03549  -0.00005  -1.90240
   D111       0.28568   0.00032   0.00325  -0.02658  -0.00008   0.28560
   D112       2.27042   0.00063  -0.00162   0.08176  -0.00010   2.27032
   D113      -0.39094  -0.00080  -0.00341   0.02113  -0.00057  -0.39150
   D114       1.62783  -0.00168  -0.00191   0.02156  -0.00035   1.62748
   D115       0.61008  -0.00049  -0.00184   0.02948   0.00044   0.61052
   D116      -1.44428   0.00221   0.00805  -0.07748   0.00061  -1.44366
   D117      -2.37206   0.00031  -0.00042   0.02129  -0.00037  -2.37243
   D118       1.79754  -0.00065  -0.00246  -0.02360  -0.00029   1.79724
   D119      -0.30319  -0.00380  -0.00067  -0.07380  -0.00034  -0.30353
   D120      -0.49572  -0.00161  -0.00325   0.04025  -0.00038  -0.49610
   D121      -2.60931  -0.00257  -0.00529  -0.00465  -0.00030  -2.60961
   D122       1.57315  -0.00572  -0.00350  -0.05484  -0.00034   1.57281
   D123       3.04984   0.00018  -0.00063  -0.00398  -0.00003   3.04981
   D124       1.00971   0.00068  -0.00130   0.00059  -0.00031   1.00940
   D125      -1.09962  -0.00130  -0.00439  -0.00101  -0.00064  -1.10026
   D126      -1.12098   0.00059   0.00468  -0.00302   0.00096  -1.12001
   D127       3.12208   0.00109   0.00401   0.00155   0.00069   3.12277
   D128       1.01275  -0.00089   0.00092  -0.00005   0.00035   1.01310
   D129       0.96199   0.00019   0.00021  -0.00045   0.00032   0.96231
   D130      -1.07814   0.00069  -0.00045   0.00413   0.00005  -1.07809
   D131       3.09572  -0.00129  -0.00355   0.00253  -0.00029   3.09543
   D132      -0.94495  -0.00051  -0.00120  -0.02177   0.00000  -0.94495
   D133      -3.01913   0.00012  -0.00114  -0.02984  -0.00003  -3.01916
   D134       1.16624   0.00035  -0.00190  -0.03396  -0.00012   1.16612
   D135       1.20223  -0.00091  -0.00109  -0.00327  -0.00023   1.20199
   D136      -0.87196  -0.00028  -0.00102  -0.01134  -0.00026  -0.87222
   D137      -2.96978  -0.00005  -0.00179  -0.01546  -0.00035  -2.97013
   D138      -3.07696  -0.00078   0.00005   0.00297   0.00022  -3.07675
   D139       1.13204  -0.00016   0.00012  -0.00510   0.00019   1.13222
   D140      -0.96578   0.00008  -0.00065  -0.00921   0.00010  -0.96568
   D141       1.31609  -0.00012   0.00283  -0.04833   0.00025   1.31634
   D142      -1.61633  -0.00439  -0.00504  -0.07522  -0.00054  -1.61686
   D143      -2.86905   0.00243   0.00475  -0.01948   0.00042  -2.86863
   D144       0.48172  -0.00184  -0.00312  -0.04638  -0.00037   0.48135
   D145      -0.79912   0.00173   0.00503  -0.00737   0.00061  -0.79851
   D146       2.55166  -0.00254  -0.00284  -0.03427  -0.00019   2.55147
   D147      -0.54770  -0.00641  -0.00497   0.02309  -3.14158   2.59391
   D148       2.38460  -0.00174   0.00489   0.03997  -3.14076  -0.75617
   D149       2.79355   0.00164   0.00554   0.03229   0.00081   2.79436
   D150      -0.03105  -0.00094  -0.00140  -0.02996  -0.00071  -0.03176
   D151      -0.14785  -0.00199  -0.00303   0.03150   0.00007  -0.14779
   D152      -2.97245  -0.00458  -0.00997  -0.03075  -0.00145  -2.97390
   D153      -0.35581  -0.00295   0.00080   0.01132   3.14132   2.78552
   D154       1.61240  -0.00239   0.00240   0.01163   3.14146  -1.52933
   D155      -2.37938  -0.00281  -0.00342   0.01569   3.14118   0.76180
         Item               Value     Threshold  Converged?
 Maximum Force            0.010075     0.000450     NO 
 RMS     Force            0.001468     0.000300     NO 
 Maximum Displacement     0.004975     0.001800     NO 
 RMS     Displacement     0.000745     0.001200     YES
 Predicted change in Energy=-4.933027D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.340321    0.869980    0.802996
      2          6           0       -4.853218    0.916938   -0.649841
      3          6           0       -4.755295   -0.436122   -1.392543
      4          6           0       -3.324364   -0.871298   -1.656166
      5          8           0       -2.535670    0.078884   -2.177403
      6          8           0       -2.909986   -2.062960   -1.455576
      7          6           0       -1.371627    5.077339    1.477310
      8          6           0       -1.316649    4.580843    0.013448
      9          6           0       -0.422492    3.385472   -0.130334
     10          6           0       -0.656112    2.099809   -0.586711
     11          7           0        0.913545    3.384587    0.300534
     12          6           0        1.437732    2.136798    0.119088
     13          7           0        0.502409    1.322425   -0.399892
     14          6           0        5.817696    0.995161    1.694925
     15          6           0        6.086879   -0.109129    0.639095
     16          6           0        4.847301   -0.505827   -0.116452
     17          6           0        3.517277   -0.562479    0.264520
     18          7           0        4.847567   -0.884629   -1.467448
     19          6           0        3.559377   -1.124868   -1.867111
     20          7           0        2.722930   -0.931927   -0.835904
     21          1           0       -4.805288    0.039812    1.353179
     22          1           0       -4.597834    1.795465    1.333858
     23          1           0       -3.251720    0.736918    0.844921
     24          1           0       -5.903627    1.237825   -0.653054
     25          1           0       -4.290609    1.665100   -1.222927
     26          1           0       -5.267213   -1.230270   -0.838504
     27          1           0       -5.242394   -0.329429   -2.372621
     28          1           0       -1.718046    4.279955    2.145757
     29          1           0       -2.065488    5.922512    1.562734
     30          1           0       -0.396132    5.432432    1.836727
     31          1           0       -2.319232    4.306584   -0.331075
     32          1           0       -0.973358    5.398124   -0.637850
     33          1           0       -1.542824    1.696240   -1.054515
     34          1           0        1.400959    4.179174    0.695091
     35          1           0        2.452522    1.864869    0.354848
     36          1           0        5.076696    1.717592    1.328608
     37          1           0        5.454508    0.572432    2.638356
     38          1           0        6.738424    1.547224    1.911479
     39          1           0        6.503981   -0.994060    1.141124
     40          1           0        6.854397    0.228835   -0.070444
     41          1           0        3.094570   -0.365287    1.236465
     42          1           0        5.669031   -0.958226   -2.056062
     43          1           0        3.272368   -1.419634   -2.864187
     44          8           0       -0.485985   -1.128972   -2.390757
     45          1           0       -0.982103   -1.972473   -2.259292
     46          1           0       -1.485210   -0.361921   -2.418889
     47          6           0       -2.783908   -1.518486    3.322912
     48          1           0       -3.157474   -1.568628    2.297163
     49          1           0       -3.117400   -2.416340    3.858401
     50          1           0       -3.251416   -0.649764    3.803846
     51          6           0       -1.242181   -1.391853    3.363359
     52          1           0       -0.899609   -1.249265    4.397469
     53          1           0       -0.921975   -0.500248    2.807800
     54          6           0       -0.503389   -2.627006    2.753599
     55          1           0       -0.857281   -3.538774    3.248580
     56          1           0        0.576655   -2.549342    2.915682
     57          6           0       -0.776431   -2.694847    1.263271
     58          8           0       -0.214442   -1.912259    0.427692
     59          7           0       -1.818715   -3.443550    0.837987
     60          1           0       -2.207810   -3.265109   -0.097341
     61          1           0       -2.385648   -3.967811    1.492246
     62         30           0        0.667281   -0.684432   -0.883278
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1747719      0.1052370      0.0891853
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2949.4445214999 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19617 LenP2D=   73583.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.64D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000084   -0.000002    0.000021 Ang=   0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.46714458     A.U. after    9 cycles
            NFock=  9  Conv=0.37D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19617 LenP2D=   73583.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000854662    0.001990720   -0.000963251
      3        6           0.000598720    0.000808384    0.002108021
      4        6           0.000694479   -0.001438697   -0.005372682
      5        8          -0.005405320    0.000999861    0.002063927
      6        8          -0.003915443    0.002430213    0.002958602
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.002666142    0.001553573   -0.001659716
      9        6          -0.000002106   -0.000957138   -0.001272667
     10        6          -0.000974459   -0.000258262    0.001531657
     11        7          -0.000638026    0.000636561    0.000375883
     12        6          -0.000100844   -0.001447845    0.001345919
     13        7           0.001480331    0.001002910   -0.003617320
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000574969   -0.002323094    0.000863520
     16        6           0.000293551   -0.001559898    0.000002444
     17        6          -0.000297253    0.001375390   -0.000762771
     18        7          -0.000337555    0.000850487    0.000211975
     19        6          -0.000552822   -0.001436603   -0.001219045
     20        7          -0.000547717    0.000646312    0.001371605
     21        1           0.000096109    0.000488365   -0.000037794
     22        1           0.001443028    0.000588495    0.000175655
     23        1           0.000606987   -0.000138329    0.000189135
     24        1          -0.000354987   -0.000681475    0.000193430
     25        1          -0.000762730    0.000173520   -0.000022192
     26        1          -0.000360728   -0.000333520   -0.000737138
     27        1           0.000089798   -0.001650938    0.000051243
     28        1           0.000204283    0.000688913    0.000539796
     29        1          -0.000092323   -0.000746298    0.000283086
     30        1           0.000385705   -0.000750434   -0.000368017
     31        1           0.000176100    0.000022215    0.000421503
     32        1          -0.000390868   -0.000264450   -0.000196537
     33        1          -0.000350438   -0.001036666    0.001304000
     34        1           0.000159988   -0.000074860   -0.000119999
     35        1           0.000010577    0.000232408    0.000194911
     36        1           0.001137730    0.000377963    0.000188329
     37        1          -0.001180886   -0.000080707   -0.000351379
     38        1           0.000236154   -0.000970871    0.001090065
     39        1           0.001244051    0.000747057   -0.000109296
     40        1          -0.001007557    0.000796311   -0.000426306
     41        1          -0.000245225   -0.000475516   -0.000192906
     42        1          -0.000124909    0.000051460   -0.000144525
     43        1           0.000026307    0.000201314   -0.000121739
     44        8           0.005762038    0.003074422    0.001719193
     45        1           0.004356299   -0.000425760   -0.002552052
     46        1           0.002665362   -0.004762846   -0.000327366
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000646190    0.000223339   -0.001056533
     49        1          -0.000476360   -0.000501015    0.000809099
     50        1           0.000288496   -0.000800311   -0.000161641
     51        6           0.000620676    0.001189033   -0.002175519
     52        1          -0.000593035   -0.002774293   -0.000514210
     53        1          -0.000954887    0.001449332    0.000134116
     54        6           0.002578631   -0.003082285    0.000973052
     55        1           0.000848620   -0.001003403    0.000019324
     56        1           0.000302918    0.001016027    0.000351799
     57        6          -0.022571289    0.005430400   -0.003715030
     58        8           0.016501913    0.001600254    0.007379282
     59        7          -0.000481451   -0.000892197   -0.000324217
     60        1           0.001035381    0.001428105   -0.000603018
     61        1           0.002365376   -0.002808210    0.000376510
     62       30          -0.002970975   -0.002978667   -0.004630683
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.022571289 RMS     0.002613526

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010356720 RMS     0.001460835
 Search for a local minimum.
 Step number  32 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   31   32
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00000   0.00121   0.00237   0.00255   0.00320
     Eigenvalues ---    0.00348   0.00358   0.00407   0.00470   0.00741
     Eigenvalues ---    0.00830   0.00877   0.00911   0.01119   0.01202
     Eigenvalues ---    0.01476   0.01644   0.01682   0.01757   0.02000
     Eigenvalues ---    0.02235   0.02297   0.02325   0.02354   0.02416
     Eigenvalues ---    0.02454   0.02523   0.02560   0.02585   0.02719
     Eigenvalues ---    0.02726   0.03132   0.03206   0.03498   0.03684
     Eigenvalues ---    0.03870   0.03945   0.04068   0.04352   0.04599
     Eigenvalues ---    0.04693   0.04789   0.05096   0.05280   0.05344
     Eigenvalues ---    0.05362   0.05404   0.05414   0.05422   0.05517
     Eigenvalues ---    0.05564   0.05584   0.05593   0.05678   0.05774
     Eigenvalues ---    0.06016   0.07154   0.07378   0.07701   0.08447
     Eigenvalues ---    0.08511   0.08743   0.08978   0.09241   0.09428
     Eigenvalues ---    0.09581   0.11290   0.11757   0.12100   0.12394
     Eigenvalues ---    0.12663   0.12792   0.12832   0.13136   0.13468
     Eigenvalues ---    0.14727   0.15595   0.15723   0.15840   0.15944
     Eigenvalues ---    0.15977   0.15990   0.15994   0.15995   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16001   0.16011   0.16064   0.16115   0.16174
     Eigenvalues ---    0.16309   0.16450   0.16717   0.18225   0.19747
     Eigenvalues ---    0.20585   0.20925   0.21673   0.22222   0.22340
     Eigenvalues ---    0.22798   0.22921   0.23136   0.23278   0.23715
     Eigenvalues ---    0.24230   0.24405   0.24744   0.25005   0.27257
     Eigenvalues ---    0.27644   0.28283   0.28509   0.28767   0.29087
     Eigenvalues ---    0.29177   0.29700   0.30843   0.32425   0.32580
     Eigenvalues ---    0.33452   0.35672   0.36909   0.36992   0.37160
     Eigenvalues ---    0.37177   0.37219   0.37225   0.37225   0.37227
     Eigenvalues ---    0.37228   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37231   0.37232   0.37235   0.37241   0.37252
     Eigenvalues ---    0.37313   0.37501   0.37866   0.39541   0.42682
     Eigenvalues ---    0.43494   0.44417   0.46782   0.47191   0.47681
     Eigenvalues ---    0.47696   0.47734   0.48612   0.50581   0.51164
     Eigenvalues ---    0.51976   0.58440   0.59657   0.59860   0.61582
     Eigenvalues ---    0.69681   0.74321   0.79668  12.722041000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.24120649D-03 EMin= 1.35309872D-09
 Quartic linear search produced a step of  2.00000.
 SLEqS3 Cycle:   663 Max:0.182430E-01 RMS:0.236043E-02 Conv:0.942671E-03
 Iteration  1 RMS(Cart)=  0.07030191 RMS(Int)=  0.01238798
 Iteration  2 RMS(Cart)=  0.06551594 RMS(Int)=  0.00270647
 Iteration  3 RMS(Cart)=  0.02653077 RMS(Int)=  0.00087134
 Iteration  4 RMS(Cart)=  0.00645164 RMS(Int)=  0.00031049
 Iteration  5 RMS(Cart)=  0.00002434 RMS(Int)=  0.00031025
 New curvilinear step failed, DQL= 3.44D-07 SP=-5.11D-02.
 ITry= 1 IFail=1 DXMaxC= 8.01D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   896 Max:0.161966E-01 RMS:0.208726E-02 Conv:0.108661E-02
 Iteration  1 RMS(Cart)=  0.06379802 RMS(Int)=  0.01096770
 Iteration  2 RMS(Cart)=  0.06174489 RMS(Int)=  0.00217459
 Iteration  3 RMS(Cart)=  0.02363437 RMS(Int)=  0.00064565
 Iteration  4 RMS(Cart)=  0.00347106 RMS(Int)=  0.00025179
 Iteration  5 RMS(Cart)=  0.00005668 RMS(Int)=  0.00025163
 New curvilinear step failed, DQL= 2.97D-07 SP=-1.81D-02.
 ITry= 2 IFail=1 DXMaxC= 7.17D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:  1861 Max:0.253541E-01 RMS:0.335770E-02 Conv:0.123055E-02
 SLEqS3 Cycle:  1861 Max:0.253541E-01 RMS:0.335770E-02 Conv:0.123055E-02
 New curvilinear step failed, DQL= 6.96D+00 SP=-1.24D-01.
 ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   233 Max:0.360370E-01 RMS:0.422668E-02 Conv:0.137449E-02
 Iteration  1 RMS(Cart)=  0.00406185 RMS(Int)=  0.37373839
 Iteration  2 RMS(Cart)=  0.13179712 RMS(Int)=  0.36599387
 Iteration  3 RMS(Cart)=  0.12454876 RMS(Int)=  0.35826228
 Iteration  4 RMS(Cart)=  0.13138139 RMS(Int)=  0.35016767
 Iteration  5 RMS(Cart)=  0.13987455 RMS(Int)=  0.34174542
 Iteration  6 RMS(Cart)=  0.14193182 RMS(Int)=  0.33337576
 Iteration  7 RMS(Cart)=  0.13306791 RMS(Int)=  0.32559001
 Iteration  8 RMS(Cart)=  0.11532989 RMS(Int)=  0.31879451
 Iteration  9 RMS(Cart)=  0.09547712 RMS(Int)=  0.31308209
 Iteration 10 RMS(Cart)=  0.08205678 RMS(Int)=  0.30822842
 Iteration 11 RMS(Cart)=  0.07479145 RMS(Int)=  0.30384459
 Iteration 12 RMS(Cart)=  0.07094769 RMS(Int)=  0.29971050
 Iteration 13 RMS(Cart)=  0.06932325 RMS(Int)=  0.29568900
 Iteration 14 RMS(Cart)=  0.06948307 RMS(Int)=  0.29167162
 Iteration 15 RMS(Cart)=  0.07139926 RMS(Int)=  0.28755201
 Iteration 16 RMS(Cart)=  0.07533633 RMS(Int)=  0.28320731
 Iteration 17 RMS(Cart)=  0.08209982 RMS(Int)=  0.27846301
 Iteration 18 RMS(Cart)=  0.09242006 RMS(Int)=  0.27311193
 Iteration 19 RMS(Cart)=  0.10761112 RMS(Int)=  0.26685519
 Iteration 20 RMS(Cart)=  0.12687742 RMS(Int)=  0.25933143
 Iteration 21 RMS(Cart)=  0.14950063 RMS(Int)=  0.25009152
 Iteration 22 RMS(Cart)=  0.17322535 RMS(Int)=  0.23866776
 Iteration 23 RMS(Cart)=  0.19454274 RMS(Int)=  0.22472467
 Iteration 24 RMS(Cart)=  0.21038530 RMS(Int)=  0.20833258
 Iteration 25 RMS(Cart)=  0.21970645 RMS(Int)=  0.19020886
 Iteration 26 RMS(Cart)=  0.22456269 RMS(Int)=  0.17153344
 Iteration 27 RMS(Cart)=  0.22200353 RMS(Int)=  0.15383319
 Iteration 28 RMS(Cart)=  0.20665880 RMS(Int)=  0.13806146
 Iteration 29 RMS(Cart)=  0.18578441 RMS(Int)=  0.11699894
 Iteration 30 RMS(Cart)=  0.14840360 RMS(Int)=  0.09711508
 Iteration 31 RMS(Cart)=  0.12806085 RMS(Int)=  0.07930715
 Iteration 32 RMS(Cart)=  0.10985883 RMS(Int)=  0.06311249
 Iteration 33 RMS(Cart)=  0.08454394 RMS(Int)=  0.05020979
 Iteration 34 RMS(Cart)=  0.05605839 RMS(Int)=  0.04172213
 Iteration 35 RMS(Cart)=  0.03359806 RMS(Int)=  0.03677234
 Iteration 36 RMS(Cart)=  0.02365051 RMS(Int)=  0.03332886
 Iteration 37 RMS(Cart)=  0.02182895 RMS(Int)=  0.03013311
 Iteration 38 RMS(Cart)=  0.02009948 RMS(Int)=  0.02718561
 Iteration 39 RMS(Cart)=  0.01843698 RMS(Int)=  0.02448551
 Iteration 40 RMS(Cart)=  0.01684204 RMS(Int)=  0.02202785
 Iteration 41 RMS(Cart)=  0.01533062 RMS(Int)=  0.01980248
 Iteration 42 RMS(Cart)=  0.01323199 RMS(Int)=  0.01790083
 Iteration 43 RMS(Cart)=  0.01096534 RMS(Int)=  0.01633974
 Iteration 44 RMS(Cart)=  0.00930693 RMS(Int)=  0.01502448
 Iteration 45 RMS(Cart)=  0.00805085 RMS(Int)=  0.01389351
 Iteration 46 RMS(Cart)=  0.00707378 RMS(Int)=  0.01290467
 Iteration 47 RMS(Cart)=  0.00629790 RMS(Int)=  0.01202793
 Iteration 48 RMS(Cart)=  0.00567211 RMS(Int)=  0.01124111
 Iteration 49 RMS(Cart)=  0.00516039 RMS(Int)=  0.01052747
 Iteration 50 RMS(Cart)=  0.00473749 RMS(Int)=  0.00987407
 Iteration 51 RMS(Cart)=  0.00438566 RMS(Int)=  0.00927061
 Iteration 52 RMS(Cart)=  0.00409142 RMS(Int)=  0.00870882
 Iteration 53 RMS(Cart)=  0.00384377 RMS(Int)=  0.00818201
 Iteration 54 RMS(Cart)=  0.00363465 RMS(Int)=  0.00768468
 Iteration 55 RMS(Cart)=  0.00345822 RMS(Int)=  0.00721220
 Iteration 56 RMS(Cart)=  0.00330904 RMS(Int)=  0.00676071
 Iteration 57 RMS(Cart)=  0.00318349 RMS(Int)=  0.00632688
 Iteration 58 RMS(Cart)=  0.00307756 RMS(Int)=  0.00590796
 Iteration 59 RMS(Cart)=  0.00298860 RMS(Int)=  0.00550157
 Iteration 60 RMS(Cart)=  0.00291409 RMS(Int)=  0.00510571
 Iteration 61 RMS(Cart)=  0.00285218 RMS(Int)=  0.00471865
 Iteration 62 RMS(Cart)=  0.00280044 RMS(Int)=  0.00433900
 Iteration 63 RMS(Cart)=  0.00275743 RMS(Int)=  0.00396557
 Iteration 64 RMS(Cart)=  0.00272199 RMS(Int)=  0.00359740
 Iteration 65 RMS(Cart)=  0.00269233 RMS(Int)=  0.00323376
 Iteration 66 RMS(Cart)=  0.00266763 RMS(Int)=  0.00287413
 Iteration 67 RMS(Cart)=  0.00264678 RMS(Int)=  0.00251818
 Iteration 68 RMS(Cart)=  0.00262867 RMS(Int)=  0.00216587
 Iteration 69 RMS(Cart)=  0.00261263 RMS(Int)=  0.00181748
 Iteration 70 RMS(Cart)=  0.00259799 RMS(Int)=  0.00147375
 Iteration 71 RMS(Cart)=  0.00258489 RMS(Int)=  0.00113629
 Iteration 72 RMS(Cart)=  0.00257493 RMS(Int)=  0.00080855
 Iteration 73 RMS(Cart)=  0.00257195 RMS(Int)=  0.00050004
 Iteration 74 RMS(Cart)=  0.00257110 RMS(Int)=  0.00025018
 Iteration 75 RMS(Cart)=  0.00183392 RMS(Int)=  0.00015551
 Iteration 76 RMS(Cart)=  0.00000273 RMS(Int)=  0.00015272
 New curvilinear step failed, DQL= 9.49D-07 SP=-1.69D-02.
 ITry= 4 IFail=1 DXMaxC= 5.53D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   218 Max:0.308859E-01 RMS:0.362295E-02 Conv:0.151842E-02
 Iteration  1 RMS(Cart)=  0.00348354 RMS(Int)=  0.37440683
 Iteration  2 RMS(Cart)=  0.12431083 RMS(Int)=  0.36712417
 Iteration  3 RMS(Cart)=  0.12141033 RMS(Int)=  0.35959690
 Iteration  4 RMS(Cart)=  0.12890149 RMS(Int)=  0.35165526
 Iteration  5 RMS(Cart)=  0.13811404 RMS(Int)=  0.34333396
 Iteration  6 RMS(Cart)=  0.14184839 RMS(Int)=  0.33496940
 Iteration  7 RMS(Cart)=  0.13496941 RMS(Int)=  0.32708476
 Iteration  8 RMS(Cart)=  0.11813663 RMS(Int)=  0.32014190
 Iteration  9 RMS(Cart)=  0.09785463 RMS(Int)=  0.31430165
 Iteration 10 RMS(Cart)=  0.08321205 RMS(Int)=  0.30937626
 Iteration 11 RMS(Cart)=  0.07519809 RMS(Int)=  0.30497001
 Iteration 12 RMS(Cart)=  0.07088170 RMS(Int)=  0.30084364
 Iteration 13 RMS(Cart)=  0.06887556 RMS(Int)=  0.29685431
 Iteration 14 RMS(Cart)=  0.06866071 RMS(Int)=  0.29289338
 Iteration 15 RMS(Cart)=  0.07015941 RMS(Int)=  0.28885754
 Iteration 16 RMS(Cart)=  0.07357725 RMS(Int)=  0.28463092
 Iteration 17 RMS(Cart)=  0.07946506 RMS(Int)=  0.28006285
 Iteration 18 RMS(Cart)=  0.08871369 RMS(Int)=  0.27495061
 Iteration 19 RMS(Cart)=  0.10295115 RMS(Int)=  0.26900589
 Iteration 20 RMS(Cart)=  0.12151870 RMS(Int)=  0.26188161
 Iteration 21 RMS(Cart)=  0.14375729 RMS(Int)=  0.25314149
 Iteration 22 RMS(Cart)=  0.16760514 RMS(Int)=  0.24231479
 Iteration 23 RMS(Cart)=  0.18977507 RMS(Int)=  0.22901265
 Iteration 24 RMS(Cart)=  0.20700058 RMS(Int)=  0.21317635
 Iteration 25 RMS(Cart)=  0.21764928 RMS(Int)=  0.19536394
 Iteration 26 RMS(Cart)=  0.22317320 RMS(Int)=  0.17668654
 Iteration 27 RMS(Cart)=  0.22466797 RMS(Int)=  0.15844300
 Iteration 28 RMS(Cart)=  0.20737001 RMS(Int)=  0.14271980
 Iteration 29 RMS(Cart)=  0.20320517 RMS(Int)=  0.12235877
 Iteration 30 RMS(Cart)=  0.16165110 RMS(Int)=  0.10090428
 Iteration 31 RMS(Cart)=  0.13309581 RMS(Int)=  0.08269134
 Iteration 32 RMS(Cart)=  0.11516341 RMS(Int)=  0.06597032
 Iteration 33 RMS(Cart)=  0.09113732 RMS(Int)=  0.05215063
 Iteration 34 RMS(Cart)=  0.06244339 RMS(Int)=  0.04267440
 Iteration 35 RMS(Cart)=  0.03788952 RMS(Int)=  0.03707246
 Iteration 36 RMS(Cart)=  0.02362158 RMS(Int)=  0.03365447
 Iteration 37 RMS(Cart)=  0.02179318 RMS(Int)=  0.03048176
 Iteration 38 RMS(Cart)=  0.02007057 RMS(Int)=  0.02755312
 Iteration 39 RMS(Cart)=  0.01842647 RMS(Int)=  0.02486637
 Iteration 40 RMS(Cart)=  0.01685410 RMS(Int)=  0.02241639
 Iteration 41 RMS(Cart)=  0.01536706 RMS(Int)=  0.02019326
 Iteration 42 RMS(Cart)=  0.01348681 RMS(Int)=  0.01825948
 Iteration 43 RMS(Cart)=  0.01113465 RMS(Int)=  0.01667789
 Iteration 44 RMS(Cart)=  0.00941773 RMS(Int)=  0.01534993
 Iteration 45 RMS(Cart)=  0.00811822 RMS(Int)=  0.01421192
 Iteration 46 RMS(Cart)=  0.00710919 RMS(Int)=  0.01322021
 Iteration 47 RMS(Cart)=  0.00630729 RMS(Int)=  0.01234396
 Iteration 48 RMS(Cart)=  0.00565925 RMS(Int)=  0.01156050
 Iteration 49 RMS(Cart)=  0.00512807 RMS(Int)=  0.01085272
 Iteration 50 RMS(Cart)=  0.00468839 RMS(Int)=  0.01020735
 Iteration 51 RMS(Cart)=  0.00432058 RMS(Int)=  0.00961399
 Iteration 52 RMS(Cart)=  0.00401089 RMS(Int)=  0.00906430
 Iteration 53 RMS(Cart)=  0.00374835 RMS(Int)=  0.00855153
 Iteration 54 RMS(Cart)=  0.00352588 RMS(Int)=  0.00807000
 Iteration 55 RMS(Cart)=  0.00333596 RMS(Int)=  0.00761507
 Iteration 56 RMS(Cart)=  0.00317371 RMS(Int)=  0.00718286
 Iteration 57 RMS(Cart)=  0.00303516 RMS(Int)=  0.00677000
 Iteration 58 RMS(Cart)=  0.00291682 RMS(Int)=  0.00637368
 Iteration 59 RMS(Cart)=  0.00281594 RMS(Int)=  0.00599145
 Iteration 60 RMS(Cart)=  0.00273011 RMS(Int)=  0.00562120
 Iteration 61 RMS(Cart)=  0.00265741 RMS(Int)=  0.00526113
 Iteration 62 RMS(Cart)=  0.00259582 RMS(Int)=  0.00490968
 Iteration 63 RMS(Cart)=  0.00254388 RMS(Int)=  0.00456554
 Iteration 64 RMS(Cart)=  0.00250045 RMS(Int)=  0.00422753
 Iteration 65 RMS(Cart)=  0.00246410 RMS(Int)=  0.00389472
 Iteration 66 RMS(Cart)=  0.00243385 RMS(Int)=  0.00356629
 Iteration 67 RMS(Cart)=  0.00240857 RMS(Int)=  0.00324161
 Iteration 68 RMS(Cart)=  0.00238743 RMS(Int)=  0.00292018
 Iteration 69 RMS(Cart)=  0.00236970 RMS(Int)=  0.00260166
 Iteration 70 RMS(Cart)=  0.00235455 RMS(Int)=  0.00228587
 Iteration 71 RMS(Cart)=  0.00234153 RMS(Int)=  0.00197277
 Iteration 72 RMS(Cart)=  0.00232987 RMS(Int)=  0.00166261
 Iteration 73 RMS(Cart)=  0.00231941 RMS(Int)=  0.00135595
 Iteration 74 RMS(Cart)=  0.00231027 RMS(Int)=  0.00105396
 Iteration 75 RMS(Cart)=  0.00230374 RMS(Int)=  0.00075910
 Iteration 76 RMS(Cart)=  0.00230368 RMS(Int)=  0.00047773
 Iteration 77 RMS(Cart)=  0.00231020 RMS(Int)=  0.00023546
 Iteration 78 RMS(Cart)=  0.00191990 RMS(Int)=  0.00012180
 Iteration 79 RMS(Cart)=  0.00003650 RMS(Int)=  0.00011245
 Iteration 80 RMS(Cart)=  0.00000006 RMS(Int)=  0.00011245
 ITry= 5 IFail=0 DXMaxC= 4.71D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00167   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00095   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735  -0.00247   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00253   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114  -0.00023   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690  -0.00107   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00049   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936  -0.00216   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561   0.00072   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00244   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00314   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750  -0.00170   0.00000   0.00000   0.00000   6.28750
    R1        2.91288   0.00281   0.00084   0.01247   0.00823   2.92111
    R2        2.07704  -0.00043   0.00138   0.00445   0.00409   2.08114
    R3        2.07410   0.00022   0.00134   0.00336   0.00340   2.07750
    R4        2.07398   0.00063   0.00054   0.00132   0.00129   2.07527
    R5        2.92265   0.00239   0.00133   0.01086   0.00780   2.93045
    R6        2.07555   0.00012  -0.00025   0.00117   0.00045   2.07600
    R7        2.07414  -0.00029  -0.00105  -0.00207  -0.00229   2.07186
    R8        2.86992   0.00165  -0.00016   0.00777   0.00445   2.87437
    R9        2.06982   0.00008   0.00048   0.00123   0.00122   2.07104
   R10        2.07801  -0.00029  -0.00070  -0.00157  -0.00164   2.07637
   R11        2.53292  -0.00036  -0.00355  -0.00660  -0.00763   2.52529
   R12        2.41412  -0.00228   0.00629   0.01255   0.01375   2.42787
   R13        2.20061   0.00711   0.00398   0.05047   0.03421   2.23482
   R14        3.95078   0.00354   0.00258   0.16107   0.09925   4.05004
   R15        2.92293   0.00144   0.00001   0.00958   0.00580   2.92873
   R16        2.07237  -0.00027   0.00131   0.00134   0.00195   2.07432
   R17        2.07273  -0.00050  -0.00028  -0.00082  -0.00066   2.07206
   R18        2.07600  -0.00003  -0.00171  -0.00304  -0.00350   2.07250
   R19        2.83402   0.00035   0.00075   0.00195   0.00182   2.83584
   R20        2.06930  -0.00032  -0.00041  -0.00218  -0.00171   2.06759
   R21        2.07869  -0.00023  -0.00057  -0.00189  -0.00171   2.07698
   R22        2.61561  -0.00039  -0.00042  -0.00093  -0.00108   2.61453
   R23        2.65279   0.00014  -0.00019  -0.00114  -0.00087   2.65192
   R24        2.66002  -0.00043  -0.00056  -0.00235  -0.00205   2.65797
   R25        2.04227   0.00002   0.00071   0.00169   0.00173   2.04400
   R26        2.58048   0.00065  -0.00025  -0.00175  -0.00131   2.57917
   R27        1.91284  -0.00003   0.00009   0.00024   0.00024   1.91308
   R28        2.54052  -0.00018  -0.00034  -0.00172  -0.00138   2.53914
   R29        2.03471   0.00000   0.00000  -0.00002  -0.00001   2.03469
   R30        3.91329  -0.00117   0.00033  -0.01659  -0.00975   3.90354
   R31        2.93163   0.00124   0.00024   0.00164   0.00123   2.93286
   R32        2.07455  -0.00055  -0.00015  -0.00007  -0.00025   2.07430
   R33        2.07067   0.00019  -0.00045  -0.00026  -0.00060   2.07006
   R34        2.06958   0.00000   0.00033   0.00157   0.00133   2.07091
   R35        2.84388   0.00088   0.00126   0.00536   0.00441   2.84829
   R36        2.07793  -0.00023  -0.00092  -0.00163  -0.00190   2.07603
   R37        2.07590  -0.00023  -0.00044  -0.00141  -0.00128   2.07462
   R38        2.61665   0.00003  -0.00163  -0.00335  -0.00370   2.61295
   R39        2.65147   0.00046  -0.00010   0.00153   0.00083   2.65229
   R40        2.65802  -0.00099  -0.00110  -0.00371  -0.00339   2.65463
   R41        2.03726  -0.00014   0.00048  -0.00045   0.00021   2.03747
   R42        2.58891   0.00060   0.00039   0.00086   0.00092   2.58983
   R43        1.91477  -0.00003   0.00004  -0.00032  -0.00015   1.91463
   R44        2.53552   0.00045  -0.00038  -0.00027  -0.00054   2.53498
   R45        2.03830   0.00006  -0.00025   0.00027  -0.00009   2.03821
   R46        3.91369  -0.00133   0.00001  -0.00965  -0.00584   3.90785
   R47        1.86587  -0.00034   0.00165   0.01179   0.00880   1.87466
   R48        2.38106   0.00148   0.00016   0.02586   0.01567   2.39674
   R49        3.68382  -0.00324  -0.00169   0.01167   0.00533   3.68915
   R50        2.06511   0.00120  -0.00080  -0.00027  -0.00094   2.06416
   R51        2.07363   0.00094   0.00030   0.00339   0.00247   2.07610
   R52        2.07400  -0.00083   0.00060   0.00425   0.00303   2.07704
   R53        2.92425  -0.00184  -0.00025  -0.00260  -0.00187   2.92239
   R54        2.07618  -0.00094  -0.00231  -0.00408  -0.00476   2.07142
   R55        2.07538   0.00082   0.00106   0.00592   0.00461   2.07999
   R56        2.95379   0.00070   0.00046   0.00005   0.00061   2.95440
   R57        2.07144   0.00055   0.00119   0.00377   0.00345   2.07490
   R58        2.06905   0.00042   0.00021   0.00297   0.00199   2.07104
   R59        2.86606   0.00063   0.00011  -0.00138  -0.00071   2.86534
   R60        2.41003   0.00349   0.00000   0.00746   0.00437   2.41440
   R61        2.55482  -0.00080   0.00157  -0.00323  -0.00037   2.55446
   R62        3.78117  -0.00089   0.00000   0.00551   0.00320   3.78437
   R63        1.94382   0.00050   0.00824   0.02839   0.02528   1.96910
   R64        1.91256   0.00029  -0.00061   0.00166   0.00039   1.91295
    A1        1.93269   0.00023   0.00028   0.00837   0.00530   1.93799
    A2        1.93063   0.00066   0.00078  -0.00031   0.00060   1.93123
    A3        1.94953  -0.00014   0.00062   0.00073   0.00111   1.95064
    A4        1.87080   0.00002  -0.00096  -0.00126  -0.00178   1.86902
    A5        1.88484  -0.00008  -0.00027  -0.00180  -0.00136   1.88348
    A6        1.89281  -0.00072  -0.00057  -0.00611  -0.00423   1.88857
    A7        1.98766   0.00022  -0.00044   0.01271   0.00712   1.99478
    A8        1.90697  -0.00009   0.00025  -0.00577  -0.00313   1.90384
    A9        1.92019   0.00010  -0.00026   0.00521   0.00283   1.92302
   A10        1.89098  -0.00009   0.00014  -0.01138  -0.00667   1.88431
   A11        1.88931  -0.00020   0.00007  -0.00011  -0.00002   1.88929
   A12        1.86455   0.00004   0.00029  -0.00169  -0.00074   1.86381
   A13        1.97545   0.00237  -0.00024   0.01729   0.00995   1.98540
   A14        1.94101  -0.00054   0.00042   0.00342   0.00251   1.94352
   A15        1.89133   0.00066   0.00079  -0.00267  -0.00077   1.89056
   A16        1.89696  -0.00099   0.00052   0.00012   0.00056   1.89752
   A17        1.86550  -0.00121  -0.00071  -0.01123  -0.00737   1.85813
   A18        1.89036  -0.00041  -0.00087  -0.00863  -0.00608   1.88428
   A19        2.00290   0.00356   0.00159   0.01615   0.01126   2.01416
   A20        2.14797  -0.00308  -0.00172  -0.01548  -0.01088   2.13709
   A21        2.13113  -0.00040   0.00020  -0.00083  -0.00040   2.13072
   A22        1.92100   0.00057   0.00058   0.01957   0.01222   1.93322
   A23        1.77050   0.00169  -0.00085   0.00093  -0.00043   1.77007
   A24        1.93339   0.00122   0.00105   0.00617   0.00483   1.93822
   A25        1.92148   0.00042   0.00018   0.00547   0.00339   1.92486
   A26        1.96257  -0.00121  -0.00082  -0.00319  -0.00277   1.95980
   A27        1.88912  -0.00074  -0.00112  -0.00718  -0.00539   1.88373
   A28        1.89241  -0.00030  -0.00023  -0.00376  -0.00240   1.89002
   A29        1.86208   0.00057   0.00090   0.00198   0.00200   1.86407
   A30        1.94742   0.00025   0.00003   0.00453   0.00244   1.94986
   A31        1.92369  -0.00085  -0.00047  -0.00304  -0.00230   1.92140
   A32        1.91024   0.00069   0.00015   0.00678   0.00441   1.91465
   A33        1.89240  -0.00004  -0.00010  -0.00331  -0.00201   1.89040
   A34        1.92770  -0.00006   0.00014  -0.00162  -0.00077   1.92694
   A35        1.86036  -0.00002   0.00025  -0.00387  -0.00210   1.85826
   A36        2.30683   0.00009   0.00013   0.00469   0.00288   2.30971
   A37        2.13948  -0.00017  -0.00063  -0.00454  -0.00332   2.13616
   A38        1.83512   0.00006   0.00049  -0.00011   0.00046   1.83558
   A39        1.90742  -0.00006  -0.00059  -0.00098  -0.00121   1.90621
   A40        2.24987   0.00070   0.00103   0.00044   0.00132   2.25119
   A41        2.12528  -0.00063  -0.00045   0.00057  -0.00009   2.12519
   A42        1.90195   0.00003  -0.00023   0.00100   0.00034   1.90229
   A43        2.18637   0.00013   0.00038   0.00025   0.00054   2.18691
   A44        2.19475  -0.00016  -0.00015  -0.00117  -0.00084   2.19391
   A45        1.91533  -0.00061  -0.00029  -0.00165  -0.00133   1.91400
   A46        2.16938   0.00002  -0.00027  -0.00053  -0.00057   2.16881
   A47        2.19845   0.00059   0.00056   0.00214   0.00186   2.20031
   A48        1.86429   0.00061   0.00065   0.00218   0.00200   1.86630
   A49        2.17700  -0.00191  -0.00010  -0.00049  -0.00053   2.17647
   A50        2.24179   0.00131  -0.00054  -0.00161  -0.00142   2.24037
   A51        1.93740   0.00065   0.00053   0.00313   0.00244   1.93984
   A52        1.94860  -0.00039  -0.00004  -0.00149  -0.00093   1.94766
   A53        1.92572   0.00001   0.00020  -0.00094  -0.00039   1.92533
   A54        1.89383  -0.00019  -0.00044   0.00004  -0.00038   1.89346
   A55        1.87730  -0.00009  -0.00033  -0.00007  -0.00037   1.87693
   A56        1.87851   0.00000   0.00003  -0.00073  -0.00044   1.87807
   A57        1.96753  -0.00039  -0.00006   0.00034   0.00000   1.96753
   A58        1.90493   0.00019  -0.00012   0.00382   0.00222   1.90715
   A59        1.91966  -0.00037  -0.00029  -0.00565  -0.00365   1.91601
   A60        1.90659   0.00031   0.00035   0.00334   0.00239   1.90898
   A61        1.90955   0.00028  -0.00009  -0.00284  -0.00176   1.90779
   A62        1.85194   0.00001   0.00024   0.00112   0.00090   1.85284
   A63        2.29673  -0.00100   0.00006   0.00016   0.00006   2.29679
   A64        2.15846   0.00137   0.00038   0.00084   0.00096   2.15942
   A65        1.82767  -0.00038  -0.00045  -0.00100  -0.00104   1.82663
   A66        1.91553   0.00037   0.00068   0.00174   0.00172   1.91725
   A67        2.23596   0.00020  -0.00003   0.00228   0.00134   2.23730
   A68        2.13169  -0.00058  -0.00064  -0.00403  -0.00306   2.12863
   A69        1.90504   0.00025   0.00041  -0.00023   0.00025   1.90529
   A70        2.18843   0.00004   0.00001   0.00081   0.00051   2.18894
   A71        2.18965  -0.00029  -0.00042  -0.00065  -0.00080   2.18885
   A72        1.91427  -0.00072  -0.00102  -0.00163  -0.00202   1.91224
   A73        2.17462   0.00030   0.00034  -0.00007   0.00031   2.17493
   A74        2.19429   0.00042   0.00068   0.00169   0.00170   2.19599
   A75        1.86188   0.00048   0.00040   0.00083   0.00093   1.86281
   A76        2.14964  -0.00041   0.00042   0.01629   0.01006   2.15970
   A77        2.23747  -0.00009  -0.00083  -0.01907  -0.01218   2.22530
   A78        1.69569  -0.00080  -0.00008   0.00752   0.00437   1.70005
   A79        1.97046  -0.00214  -0.00044  -0.02257  -0.01416   1.95630
   A80        1.92581   0.00023   0.00055  -0.02871  -0.01667   1.90914
   A81        2.15496   0.00014  -0.00048  -0.02858  -0.01747   2.13748
   A82        2.79688  -0.00151   0.00013   0.00606   0.00392   2.80080
   A83        1.89296  -0.00002   0.00182  -0.00178   0.00065   1.89361
   A84        1.87761  -0.00019  -0.00026   0.00372   0.00204   1.87965
   A85        1.94858   0.00049  -0.00019   0.00466   0.00262   1.95120
   A86        1.88006  -0.00029  -0.00068  -0.00260  -0.00225   1.87781
   A87        1.93584   0.00008  -0.00029   0.00352   0.00176   1.93761
   A88        1.92641  -0.00010  -0.00038  -0.00769  -0.00491   1.92150
   A89        1.92397  -0.00118   0.00017  -0.00178  -0.00096   1.92301
   A90        1.92165  -0.00244  -0.00102  -0.00636  -0.00499   1.91666
   A91        1.97800   0.00499   0.00030   0.00827   0.00560   1.98360
   A92        1.85445   0.00138   0.00087   0.00399   0.00331   1.85775
   A93        1.89902  -0.00316  -0.00120  -0.00590  -0.00483   1.89419
   A94        1.88219   0.00021   0.00093   0.00160   0.00182   1.88400
   A95        1.90554   0.00107   0.00061   0.01268   0.00835   1.91389
   A96        1.93097  -0.00283  -0.00078  -0.00599  -0.00450   1.92647
   A97        1.91090   0.00321  -0.00031  -0.01515  -0.00940   1.90150
   A98        1.88664   0.00034   0.00012   0.00037   0.00034   1.88699
   A99        1.92665  -0.00146  -0.00035   0.00240   0.00108   1.92773
   A100       1.90310  -0.00041   0.00070   0.00591   0.00423   1.90734
   A101       2.13771  -0.00307  -0.00024  -0.00839  -0.00576   2.13195
   A102       2.06312   0.00365   0.00045   0.01421   0.00893   2.07205
   A103       2.06400   0.00017   0.00008   0.00461   0.00276   2.06676
   A104       3.14159  -0.01036   0.00000  -0.00640  -0.00278   3.13882
   A105       2.07327  -0.00173  -0.00146  -0.02176  -0.01465   2.05861
   A106       2.11223   0.00047   0.00068  -0.00602  -0.00306   2.10917
   A107       2.05531   0.00185   0.00154   0.01351   0.00950   2.06482
   A108       1.76145  -0.00009   0.00013   0.00834   0.00527   1.76671
   A109       1.93307   0.00176   0.00019  -0.00582  -0.00315   1.92993
   A110       1.98959  -0.00325  -0.00006  -0.02545  -0.01596   1.97363
   A111       2.18664  -0.00095  -0.00064  -0.01155  -0.00776   2.17888
   A112       1.92737   0.00403   0.00023   0.03358   0.02059   1.94796
   A113       1.67703  -0.00198   0.00015  -0.00342  -0.00176   1.67527
    D1       -0.89190  -0.00017  -0.00057  -0.05114  -0.03131  -0.92321
    D2        1.22501  -0.00019  -0.00051  -0.06138  -0.03737   1.18764
    D3       -3.01640  -0.00014  -0.00016  -0.06381  -0.03847  -3.05487
    D4       -2.96338  -0.00076  -0.00006  -0.05470  -0.03286  -2.99624
    D5       -0.84647  -0.00078   0.00000  -0.06494  -0.03892  -0.88539
    D6        1.19530  -0.00073   0.00035  -0.06737  -0.04003   1.15528
    D7        1.20960  -0.00020  -0.00030  -0.04721  -0.02864   1.18096
    D8       -2.95667  -0.00023  -0.00024  -0.05745  -0.03471  -2.99138
    D9       -0.91490  -0.00017   0.00011  -0.05988  -0.03581  -0.95071
   D10       -1.18274   0.00020  -0.00024  -0.02607  -0.01583  -1.19857
   D11        0.95863   0.00024   0.00058  -0.01059  -0.00573   0.95291
   D12        3.03455  -0.00018   0.00025  -0.02082  -0.01218   3.02238
   D13        2.97466   0.00023  -0.00037  -0.01887  -0.01168   2.96298
   D14       -1.16715   0.00026   0.00045  -0.00339  -0.00157  -1.16872
   D15        0.90877  -0.00015   0.00012  -0.01362  -0.00802   0.90075
   D16        0.95877   0.00033  -0.00082  -0.01086  -0.00733   0.95144
   D17        3.10014   0.00037   0.00000   0.00462   0.00277   3.10291
   D18       -1.10712  -0.00005  -0.00033  -0.00560  -0.00368  -1.11080
   D19       -0.83371   0.00033   0.00091   0.01112   0.00764  -0.82607
   D20        2.35929  -0.00117  -0.00060   0.01450   0.00814   2.36743
   D21       -2.99934   0.00012   0.00015  -0.00547  -0.00309  -3.00243
   D22        0.19365  -0.00139  -0.00137  -0.00208  -0.00259   0.19106
   D23        1.24712   0.00175   0.00129   0.01056   0.00762   1.25474
   D24       -1.84307   0.00025  -0.00023   0.01394   0.00812  -1.83495
   D25       -3.06886  -0.00158  -0.00099  -0.01348  -0.00915  -3.07801
   D26        0.02189  -0.00018   0.00045  -0.01731  -0.01000   0.01189
   D27        3.01647   0.00175   0.00076   0.02187   0.01389   3.03036
   D28       -0.07002   0.00004  -0.00090   0.02506   0.01413  -0.05589
   D29       -0.36499   0.00107  -0.00025  -0.01554  -0.00968  -0.37467
   D30        0.36336   0.00101   0.00151  -0.03401  -0.01882   0.34455
   D31       -1.00890   0.00051   0.00023  -0.02422  -0.01428  -1.02318
   D32        1.09465   0.00005  -0.00019  -0.02747  -0.01675   1.07790
   D33        3.13530  -0.00006  -0.00007  -0.02992  -0.01804   3.11726
   D34       -3.09777   0.00037   0.00084  -0.02275  -0.01285  -3.11061
   D35       -0.99421  -0.00009   0.00041  -0.02599  -0.01532  -1.00953
   D36        1.04644  -0.00020   0.00053  -0.02845  -0.01661   1.02983
   D37        1.11171   0.00015   0.00011  -0.02686  -0.01585   1.09586
   D38       -3.06793  -0.00031  -0.00031  -0.03010  -0.01832  -3.08625
   D39       -1.02727  -0.00042  -0.00019  -0.03256  -0.01961  -1.04688
   D40        2.11582  -0.00122  -0.00026  -0.00269  -0.00205   2.11376
   D41       -0.95199  -0.00086  -0.00026  -0.00354  -0.00248  -0.95447
   D42       -0.00596  -0.00029   0.00038   0.00046   0.00061  -0.00535
   D43       -3.07377   0.00007   0.00038  -0.00039   0.00018  -3.07359
   D44       -2.03842  -0.00021   0.00005   0.00795   0.00472  -2.03370
   D45        1.17695   0.00015   0.00006   0.00710   0.00429   1.18125
   D46       -3.04731  -0.00038  -0.00069  -0.01188  -0.00761  -3.05493
   D47        0.13206  -0.00057  -0.00057  -0.01269  -0.00819   0.12387
   D48        0.02988  -0.00070  -0.00073  -0.01132  -0.00738   0.02250
   D49       -3.07393  -0.00089  -0.00062  -0.01214  -0.00796  -3.08189
   D50        3.07136   0.00000   0.00013   0.00793   0.00475   3.07612
   D51       -0.05463  -0.00003   0.00012   0.00266   0.00165  -0.05298
   D52       -0.01360   0.00027   0.00014   0.00704   0.00429  -0.00931
   D53       -3.13959   0.00024   0.00012   0.00176   0.00118  -3.13841
   D54       -0.03561   0.00087   0.00105   0.01154   0.00783  -0.02778
   D55        3.11999  -0.00014   0.00012   0.00620   0.00356   3.12355
   D56        3.07140   0.00108   0.00099   0.01229   0.00840   3.07980
   D57       -0.05618   0.00007   0.00006   0.00694   0.00412  -0.05206
   D58       -0.00846   0.00028   0.00052   0.00001   0.00052  -0.00794
   D59        3.12579   0.00009  -0.00015  -0.00618  -0.00376   3.12202
   D60        3.11744   0.00031   0.00054   0.00534   0.00366   3.12110
   D61       -0.03150   0.00012  -0.00013  -0.00085  -0.00063  -0.03212
   D62        0.02670  -0.00070  -0.00095  -0.00696  -0.00504   0.02166
   D63       -3.12959   0.00032   0.00003  -0.00134  -0.00054  -3.13014
   D64       -3.10740  -0.00050  -0.00025  -0.00063  -0.00064  -3.10804
   D65        0.01949   0.00053   0.00072   0.00499   0.00385   0.02334
   D66        2.87297  -0.00005   0.00047   0.01761   0.01118   2.88415
   D67        0.52357   0.00006   0.00105   0.02976   0.01909   0.54266
   D68       -1.34440   0.00318   0.00079   0.05086   0.03137  -1.31303
   D69       -0.25150  -0.00127  -0.00067   0.01104   0.00594  -0.24556
   D70       -2.60090  -0.00116  -0.00009   0.02319   0.01385  -2.58705
   D71        1.81431   0.00196  -0.00035   0.04430   0.02613   1.84044
   D72       -0.64407  -0.00052  -0.00031  -0.07576  -0.04578  -0.68985
   D73       -2.76596  -0.00080  -0.00063  -0.08293  -0.05039  -2.81635
   D74        1.49217  -0.00071  -0.00068  -0.08329  -0.05069   1.44148
   D75        1.47151  -0.00058  -0.00052  -0.07456  -0.04521   1.42630
   D76       -0.65039  -0.00085  -0.00084  -0.08173  -0.04982  -0.70021
   D77       -2.67545  -0.00076  -0.00090  -0.08208  -0.05012  -2.72557
   D78       -2.72350  -0.00083  -0.00037  -0.07707  -0.04663  -2.77013
   D79        1.43779  -0.00110  -0.00069  -0.08424  -0.05124   1.38655
   D80       -0.58727  -0.00101  -0.00074  -0.08459  -0.05153  -0.63881
   D81       -0.56847  -0.00025   0.00011  -0.02724  -0.01624  -0.58471
   D82        2.54106  -0.00048  -0.00020  -0.02771  -0.01685   2.52420
   D83        1.55248  -0.00005   0.00016  -0.01980  -0.01172   1.54076
   D84       -1.62118  -0.00027  -0.00015  -0.02027  -0.01233  -1.63351
   D85       -2.71037   0.00029   0.00059  -0.01817  -0.01029  -2.72066
   D86        0.39916   0.00007   0.00028  -0.01864  -0.01091   0.38825
   D87        3.08745   0.00013   0.00034  -0.00998  -0.00569   3.08176
   D88       -0.05396  -0.00022  -0.00047  -0.00226  -0.00182  -0.05579
   D89       -0.02656   0.00029   0.00060  -0.00959  -0.00519  -0.03174
   D90        3.11522  -0.00005  -0.00021  -0.00188  -0.00132   3.11390
   D91       -3.09451  -0.00013  -0.00029   0.00822   0.00468  -3.08983
   D92        0.03581   0.00001   0.00007   0.00189   0.00122   0.03703
   D93        0.02229  -0.00033  -0.00052   0.00786   0.00421   0.02650
   D94       -3.13058  -0.00019  -0.00016   0.00154   0.00076  -3.12982
   D95        0.02137  -0.00015  -0.00045   0.00792   0.00433   0.02570
   D96       -2.86240  -0.00011  -0.00026   0.01860   0.01096  -2.85144
   D97       -3.12039   0.00017   0.00030   0.00075   0.00075  -3.11964
   D98        0.27903   0.00022   0.00050   0.01143   0.00738   0.28641
   D99       -0.00986   0.00024   0.00026  -0.00326  -0.00171  -0.01157
   D100       3.12715   0.00001   0.00016  -0.00520  -0.00298   3.12418
   D101      -3.14016   0.00010  -0.00011   0.00306   0.00174  -3.13842
   D102      -0.00315  -0.00013  -0.00021   0.00112   0.00047  -0.00268
   D103      -0.00681  -0.00005   0.00012  -0.00273  -0.00152  -0.00834
   D104       2.85973  -0.00015   0.00018  -0.00693  -0.00399   2.85574
   D105       3.13943   0.00018   0.00022  -0.00076  -0.00023   3.13919
   D106      -0.27721   0.00007   0.00028  -0.00496  -0.00270  -0.27992
   D107       0.92316  -0.00140  -0.00007  -0.02832  -0.01732   0.90585
   D108       3.11115   0.00033  -0.00014  -0.03680  -0.02225   3.08890
   D109      -1.18730   0.00060  -0.00018  -0.01849  -0.01109  -1.19840
   D110      -1.90240  -0.00141  -0.00009  -0.02006  -0.01235  -1.91474
   D111       0.28560   0.00031  -0.00016  -0.02854  -0.01728   0.26831
   D112       2.27032   0.00059  -0.00020  -0.01023  -0.00612   2.26420
   D113      -0.39150  -0.00080  -0.00113   0.02227   0.01217  -0.37933
   D114       1.62748  -0.00170  -0.00069  -0.01416  -0.00920   1.61828
   D115       0.61052  -0.00049   0.00088   0.01781   0.01148   0.62200
   D116      -1.44366   0.00222   0.00122   0.04907   0.03066  -1.41300
   D117      -2.37243   0.00031  -0.00075  -0.03460  -0.02134  -2.39377
   D118       1.79724  -0.00059  -0.00059  -0.03094  -0.01923   1.77801
   D119      -0.30353  -0.00372  -0.00068  -0.06664  -0.04100  -0.34453
   D120      -0.49610  -0.00165  -0.00076  -0.05339  -0.03238  -0.52848
   D121      -2.60961  -0.00254  -0.00060  -0.04973  -0.03027  -2.63988
   D122       1.57281  -0.00568  -0.00069  -0.08544  -0.05204   1.52076
   D123       3.04981   0.00020  -0.00006   0.02151   0.01290   3.06270
   D124       1.00940   0.00067  -0.00061   0.02151   0.01242   1.02182
   D125      -1.10026  -0.00125  -0.00129   0.01838   0.00987  -1.09040
   D126      -1.12001   0.00057   0.00193   0.02488   0.01675  -1.10326
   D127       3.12277   0.00104   0.00138   0.02488   0.01627   3.13904
   D128       1.01310  -0.00088   0.00070   0.02175   0.01372   1.02683
   D129       0.96231   0.00019   0.00065   0.01892   0.01191   0.97422
   D130      -1.07809   0.00066   0.00010   0.01892   0.01143  -1.06666
   D131       3.09543  -0.00126  -0.00057   0.01578   0.00888   3.10431
   D132      -0.94495  -0.00049   0.00000   0.00357   0.00207  -0.94288
   D133      -3.01916   0.00014  -0.00006  -0.00114  -0.00081  -3.01997
   D134       1.16612   0.00037  -0.00024   0.00503   0.00272   1.16884
   D135       1.20199  -0.00090  -0.00047   0.00261   0.00110   1.20309
   D136      -0.87222  -0.00027  -0.00052  -0.00210  -0.00177  -0.87399
   D137      -2.97013  -0.00004  -0.00071   0.00407   0.00176  -2.96837
   D138      -3.07675  -0.00079   0.00043   0.00511   0.00346  -3.07329
   D139       1.13222  -0.00016   0.00037   0.00041   0.00058   1.13281
   D140      -0.96568   0.00007   0.00019   0.00658   0.00411  -0.96157
   D141       1.31634  -0.00003   0.00051   0.07359   0.04438   1.36072
   D142      -1.61686  -0.00426  -0.00108   0.01446   0.00743  -1.60943
   D143      -2.86863   0.00243   0.00085   0.08114   0.04939  -2.81924
   D144       0.48135  -0.00181  -0.00074   0.02200   0.01244   0.49379
   D145      -0.79851   0.00172   0.00122   0.08663   0.05306  -0.74544
   D146       2.55147  -0.00251  -0.00037   0.02749   0.01611   2.56759
   D147       2.59391  -0.00648  -6.28315  -0.11413  -0.06841   2.52550
   D148      -0.75617  -0.00185  -6.28152  -0.05388  -0.03087  -0.78703
   D149       2.79436   0.00154   0.00161  -0.09096  -0.05293   2.74143
   D150      -0.03176  -0.00090  -0.00142  -0.04171  -0.02645  -0.05821
   D151      -0.14779  -0.00210   0.00013  -0.14590  -0.08741  -0.23519
   D152      -2.97390  -0.00454  -0.00290  -0.09665  -0.06093  -3.03483
   D153       2.78552  -0.00301   6.28265  -0.06662  -0.04040   2.74512
   D154      -1.52933  -0.00247   6.28292  -0.04983  -0.03034  -1.55967
   D155       0.76180  -0.00285   6.28237  -0.04955  -0.03066   0.73114
         Item               Value     Threshold  Converged?
 Maximum Force            0.010061     0.000450     NO 
 RMS     Force            0.001444     0.000300     NO 
 Maximum Displacement     0.471205     0.001800     NO 
 RMS     Displacement     0.074356     0.001200     NO 
 Predicted change in Energy=-2.886545D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.334747    0.869242    0.840221
      2          6           0       -4.841145    0.921130   -0.619342
      3          6           0       -4.739296   -0.427355   -1.378272
      4          6           0       -3.310438   -0.861189   -1.667654
      5          8           0       -2.517440    0.083608   -2.181728
      6          8           0       -2.906402   -2.067385   -1.487404
      7          6           0       -1.364346    5.087199    1.436266
      8          6           0       -1.291891    4.580834   -0.026700
      9          6           0       -0.404913    3.377115   -0.154431
     10          6           0       -0.639441    2.090563   -0.606076
     11          7           0        0.925388    3.372696    0.292371
     12          6           0        1.447815    2.123680    0.119710
     13          7           0        0.516016    1.313009   -0.409408
     14          6           0        5.826307    1.009733    1.694483
     15          6           0        6.091966   -0.128103    0.672980
     16          6           0        4.852526   -0.533213   -0.082986
     17          6           0        3.522526   -0.579683    0.292292
     18          7           0        4.856075   -0.932612   -1.428487
     19          6           0        3.567578   -1.169246   -1.830967
     20          7           0        2.730140   -0.955837   -0.804980
     21          1           0       -4.822117    0.055003    1.399081
     22          1           0       -4.568497    1.806416    1.365266
     23          1           0       -3.249267    0.710036    0.889181
     24          1           0       -5.894407    1.233356   -0.623175
     25          1           0       -4.284731    1.676933   -1.186099
     26          1           0       -5.247496   -1.231218   -0.833625
     27          1           0       -5.233548   -0.313327   -2.352954
     28          1           0       -1.740037    4.303400    2.106659
     29          1           0       -2.042010    5.946207    1.508121
     30          1           0       -0.388670    5.420960    1.809708
     31          1           0       -2.291247    4.310576   -0.380751
     32          1           0       -0.937381    5.389282   -0.681480
     33          1           0       -1.525102    1.685444   -1.076632
     34          1           0        1.411888    4.166896    0.689152
     35          1           0        2.459951    1.850663    0.365381
     36          1           0        5.132640    1.755437    1.285047
     37          1           0        5.407503    0.622297    2.629610
     38          1           0        6.760820    1.527208    1.939127
     39          1           0        6.498768   -1.001519    1.200765
     40          1           0        6.865617    0.185783   -0.039902
     41          1           0        3.094935   -0.367817    1.259119
     42          1           0        5.678995   -1.018817   -2.013208
     43          1           0        3.282588   -1.474391   -2.825445
     44          8           0       -0.439191   -1.122902   -2.425998
     45          1           0       -0.926765   -1.978143   -2.303692
     46          1           0       -1.450989   -0.358256   -2.438666
     47          6           0       -2.769176   -1.478163    3.392836
     48          1           0       -3.179179   -1.484796    2.380419
     49          1           0       -3.128632   -2.372345    3.920286
     50          1           0       -3.176736   -0.599631    3.912588
     51          6           0       -1.223752   -1.421950    3.386116
     52          1           0       -0.844051   -1.335380    4.410751
     53          1           0       -0.885448   -0.521331    2.851382
     54          6           0       -0.553928   -2.662962    2.711245
     55          1           0       -0.926901   -3.583802    3.178708
     56          1           0        0.533368   -2.629355    2.844519
     57          6           0       -0.877380   -2.652233    1.229910
     58          8           0       -0.270281   -1.886380    0.406940
     59          7           0       -1.966944   -3.325741    0.798063
     60          1           0       -2.392354   -3.036682   -0.108161
     61          1           0       -2.529263   -3.869687    1.440446
     62         30           0        0.680998   -0.689930   -0.886890
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1752749      0.1049518      0.0892439
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2950.2296543168 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19624 LenP2D=   73602.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.64D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993    0.001293    0.001597    0.002988 Ang=   0.42 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.46942769     A.U. after   12 cycles
            NFock= 12  Conv=0.40D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19624 LenP2D=   73602.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001220137   -0.000420621    0.000299942
      3        6           0.001656168    0.001590501    0.002860293
      4        6           0.001259215   -0.005510740   -0.003970072
      5        8          -0.001531236   -0.001344109    0.001266007
      6        8          -0.004902807    0.009485460    0.001756755
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.001824267    0.000545824   -0.000027165
      9        6          -0.000525307    0.000510377   -0.000032869
     10        6          -0.001546400   -0.000174516    0.000559785
     11        7          -0.000139704    0.001299944    0.000450067
     12        6           0.000305544   -0.001153933    0.000976192
     13        7           0.001523274   -0.000005004   -0.002984403
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000677241   -0.001354572    0.000106253
     16        6           0.002632566   -0.001825172    0.000202648
     17        6          -0.002106581    0.002208125    0.000935684
     18        7          -0.000293988    0.001207485   -0.000209925
     19        6           0.000632555   -0.001253846   -0.000870728
     20        7          -0.001412012   -0.000107121    0.000220452
     21        1           0.000536183    0.001384506   -0.001227467
     22        1           0.001291453   -0.000338066   -0.000719308
     23        1           0.000344825   -0.000046653   -0.000200077
     24        1          -0.000146885   -0.000415434    0.000268666
     25        1           0.000060669    0.000675227   -0.000085958
     26        1           0.000236107    0.000087676   -0.000496769
     27        1          -0.000422602   -0.001037208   -0.000539384
     28        1           0.000643033    0.000588814   -0.000395461
     29        1          -0.000076397   -0.000377344   -0.000246793
     30        1           0.001312010   -0.000147518    0.000196240
     31        1          -0.000509186   -0.000050149    0.000153061
     32        1           0.000027361    0.000357893    0.000024504
     33        1           0.000296301   -0.000503807    0.001538350
     34        1          -0.000003624   -0.000096903   -0.000190027
     35        1          -0.000044316    0.000097888    0.000182737
     36        1           0.000993813    0.000207887   -0.000142704
     37        1          -0.001183909   -0.000205800   -0.000061075
     38        1          -0.000113805   -0.001233220    0.000851902
     39        1           0.001173918    0.000309933    0.000306155
     40        1          -0.000537710    0.000787301   -0.000721347
     41        1          -0.000024760   -0.000430724   -0.000158222
     42        1           0.000001384    0.000059517   -0.000127682
     43        1          -0.000010975    0.000171625   -0.000133393
     44        8          -0.002267309    0.002403058    0.002392761
     45        1           0.005860270    0.003348149   -0.003220202
     46        1           0.002160603   -0.007006852    0.000379074
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000726501    0.000348404   -0.000976444
     49        1          -0.000057537    0.000084124    0.000166491
     50        1           0.000263858   -0.001480145   -0.000841126
     51        6           0.000798283    0.001493369   -0.003135092
     52        1          -0.000393901   -0.001939351    0.000944012
     53        1          -0.000795734   -0.000002285    0.000972190
     54        6           0.001784612   -0.002904640    0.000370396
     55        1           0.000720712    0.000445812   -0.000120102
     56        1          -0.000366678    0.000680898   -0.000209946
     57        6          -0.017238164    0.001533659   -0.004211830
     58        8           0.014000508    0.002761347    0.007597483
     59        7          -0.002495315    0.005055957   -0.001256173
     60        1           0.004270450   -0.004898212    0.000394542
     61        1           0.001892417   -0.002240415    0.000344445
     62       30          -0.003605432   -0.003649032   -0.003333881
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.017238164 RMS     0.002458342

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008715366 RMS     0.001332369
 Search for a local minimum.
 Step number  33 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   32   33
 DE= -2.28D-03 DEPred=-2.89D-03 R= 7.91D-01
 TightC=F SS=  1.41D+00  RLast= 3.18D-01 DXNew= 5.0454D+00 9.5532D-01
 Trust test= 7.91D-01 RLast= 3.18D-01 DXMaxT set to 3.00D+00
 ITU=  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00000   0.00127   0.00235   0.00255   0.00325
     Eigenvalues ---    0.00347   0.00373   0.00408   0.00470   0.00801
     Eigenvalues ---    0.00846   0.00897   0.00973   0.01158   0.01365
     Eigenvalues ---    0.01635   0.01652   0.01710   0.01853   0.02040
     Eigenvalues ---    0.02089   0.02291   0.02327   0.02355   0.02401
     Eigenvalues ---    0.02435   0.02517   0.02560   0.02670   0.02725
     Eigenvalues ---    0.02751   0.02867   0.03228   0.03486   0.03668
     Eigenvalues ---    0.03738   0.03986   0.04278   0.04452   0.04626
     Eigenvalues ---    0.04707   0.04900   0.05049   0.05264   0.05318
     Eigenvalues ---    0.05335   0.05366   0.05400   0.05425   0.05466
     Eigenvalues ---    0.05536   0.05559   0.05577   0.05591   0.05643
     Eigenvalues ---    0.06017   0.06861   0.07538   0.07984   0.08485
     Eigenvalues ---    0.08572   0.08654   0.09211   0.09434   0.09460
     Eigenvalues ---    0.09499   0.11514   0.11756   0.12109   0.12159
     Eigenvalues ---    0.12486   0.12791   0.12841   0.12908   0.13405
     Eigenvalues ---    0.14738   0.15508   0.15625   0.15868   0.15961
     Eigenvalues ---    0.15976   0.15990   0.15995   0.15996   0.15998
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16001   0.16001
     Eigenvalues ---    0.16007   0.16052   0.16094   0.16138   0.16241
     Eigenvalues ---    0.16280   0.16521   0.16755   0.18519   0.19442
     Eigenvalues ---    0.20579   0.20702   0.21797   0.22223   0.22359
     Eigenvalues ---    0.22760   0.22912   0.22957   0.23562   0.23818
     Eigenvalues ---    0.24224   0.24595   0.24724   0.25087   0.27342
     Eigenvalues ---    0.27683   0.28334   0.28483   0.28769   0.29029
     Eigenvalues ---    0.29282   0.29809   0.31022   0.32442   0.32565
     Eigenvalues ---    0.33334   0.36203   0.36883   0.36998   0.37147
     Eigenvalues ---    0.37173   0.37218   0.37224   0.37225   0.37227
     Eigenvalues ---    0.37228   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37230   0.37231
     Eigenvalues ---    0.37232   0.37235   0.37237   0.37240   0.37261
     Eigenvalues ---    0.37299   0.37425   0.38055   0.39401   0.41817
     Eigenvalues ---    0.43491   0.43925   0.46696   0.47182   0.47665
     Eigenvalues ---    0.47696   0.47741   0.48587   0.50572   0.51159
     Eigenvalues ---    0.52504   0.58446   0.59706   0.59857   0.61596
     Eigenvalues ---    0.69892   0.75736   0.79597  12.156781000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.74999750D-03 EMin= 3.24143219D-08
 Quartic linear search produced a step of  0.10686.
 Iteration  1 RMS(Cart)=  0.07443822 RMS(Int)=  0.00228799
 Iteration  2 RMS(Cart)=  0.00320053 RMS(Int)=  0.00053764
 Iteration  3 RMS(Cart)=  0.00001573 RMS(Int)=  0.00053747
 Iteration  4 RMS(Cart)=  0.00000007 RMS(Int)=  0.00053747
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00237   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00152   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735  -0.00223   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00273   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114   0.00095   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690   0.00022   0.00000   0.00000   0.00000   3.25690
   X14       10.67113  -0.00002   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936  -0.00165   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561   0.00059   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00195   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00324   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750  -0.00270   0.00000   0.00000   0.00000   6.28750
    R1        2.92111   0.00007   0.00088   0.00511   0.00600   2.92712
    R2        2.08114  -0.00185   0.00044  -0.00129  -0.00081   2.08032
    R3        2.07750  -0.00094   0.00036  -0.00003   0.00039   2.07789
    R4        2.07527   0.00033   0.00014   0.00140   0.00143   2.07670
    R5        2.93045  -0.00015   0.00083   0.00209   0.00288   2.93333
    R6        2.07600   0.00001   0.00005  -0.00063  -0.00058   2.07542
    R7        2.07186   0.00055  -0.00024  -0.00122  -0.00147   2.07039
    R8        2.87437   0.00038   0.00048   0.00235   0.00271   2.87708
    R9        2.07104  -0.00040   0.00013  -0.00052  -0.00039   2.07065
   R10        2.07637   0.00051  -0.00018   0.00012  -0.00005   2.07632
   R11        2.52529  -0.00252  -0.00082  -0.01536  -0.01620   2.50908
   R12        2.42787  -0.00872   0.00147   0.00509   0.00647   2.43434
   R13        2.23482   0.00237   0.00366   0.05773   0.06139   2.29621
   R14        4.05004   0.00361   0.01061   0.17976   0.19025   4.24029
   R15        2.92873  -0.00081   0.00062   0.00867   0.00932   2.93805
   R16        2.07432  -0.00090   0.00021  -0.00141  -0.00129   2.07303
   R17        2.07206  -0.00027  -0.00007  -0.00203  -0.00201   2.07006
   R18        2.07250   0.00118  -0.00037  -0.00175  -0.00214   2.07036
   R19        2.83584  -0.00036   0.00019   0.00267   0.00277   2.83861
   R20        2.06759   0.00041  -0.00018  -0.00095  -0.00113   2.06646
   R21        2.07698   0.00027  -0.00018  -0.00211  -0.00230   2.07469
   R22        2.61453   0.00031  -0.00012   0.00049   0.00033   2.61485
   R23        2.65192   0.00034  -0.00009  -0.00108  -0.00118   2.65074
   R24        2.65797   0.00039  -0.00022   0.00017  -0.00011   2.65786
   R25        2.04400  -0.00082   0.00018   0.00006   0.00024   2.04424
   R26        2.57917   0.00131  -0.00014   0.00065   0.00048   2.57965
   R27        1.91308  -0.00016   0.00003  -0.00043  -0.00041   1.91268
   R28        2.53914   0.00055  -0.00015  -0.00148  -0.00163   2.53750
   R29        2.03469  -0.00002   0.00000  -0.00027  -0.00027   2.03442
   R30        3.90354  -0.00009  -0.00104  -0.01034  -0.01147   3.89208
   R31        2.93286   0.00039   0.00013   0.00120   0.00134   2.93420
   R32        2.07430  -0.00040  -0.00003  -0.00159  -0.00167   2.07263
   R33        2.07006   0.00054  -0.00006   0.00026   0.00028   2.07035
   R34        2.07091  -0.00041   0.00014  -0.00022  -0.00012   2.07078
   R35        2.84829  -0.00036   0.00047   0.00063   0.00112   2.84942
   R36        2.07603   0.00028  -0.00020  -0.00172  -0.00192   2.07411
   R37        2.07462   0.00027  -0.00014  -0.00066  -0.00080   2.07383
   R38        2.61295   0.00173  -0.00040  -0.00007  -0.00037   2.61258
   R39        2.65229   0.00039   0.00009   0.00100   0.00105   2.65335
   R40        2.65463   0.00004  -0.00036  -0.00428  -0.00460   2.65003
   R41        2.03747  -0.00020   0.00002   0.00027   0.00030   2.03776
   R42        2.58983   0.00050   0.00010   0.00130   0.00134   2.59117
   R43        1.91463   0.00007  -0.00002   0.00031   0.00029   1.91492
   R44        2.53498   0.00125  -0.00006   0.00226   0.00220   2.53718
   R45        2.03821   0.00009  -0.00001  -0.00053  -0.00054   2.03767
   R46        3.90785  -0.00095  -0.00062  -0.01339  -0.01399   3.89386
   R47        1.87466  -0.00479   0.00094   0.00487   0.00590   1.88057
   R48        2.39674  -0.00346   0.00167  -0.00382  -0.00217   2.39457
   R49        3.68915  -0.00136   0.00057   0.01007   0.01061   3.69976
   R50        2.06416   0.00117  -0.00010   0.00091   0.00077   2.06493
   R51        2.07610   0.00002   0.00026   0.00131   0.00154   2.07764
   R52        2.07704  -0.00167   0.00032  -0.00209  -0.00187   2.07516
   R53        2.92239  -0.00153  -0.00020  -0.00623  -0.00608   2.91630
   R54        2.07142   0.00071  -0.00051  -0.00298  -0.00349   2.06793
   R55        2.07999  -0.00070   0.00049   0.00143   0.00192   2.08191
   R56        2.95440   0.00083   0.00006   0.00110   0.00129   2.95569
   R57        2.07490  -0.00069   0.00037   0.00023   0.00060   2.07550
   R58        2.07104  -0.00039   0.00021  -0.00072  -0.00051   2.07054
   R59        2.86534   0.00038  -0.00008   0.00159   0.00151   2.86685
   R60        2.41440   0.00285   0.00047   0.00850   0.00904   2.42345
   R61        2.55446  -0.00172  -0.00004  -0.01356  -0.01360   2.54086
   R62        3.78437  -0.00158   0.00034  -0.00121  -0.00079   3.78358
   R63        1.96910  -0.00343   0.00270   0.01795   0.02065   1.98975
   R64        1.91295   0.00032   0.00004  -0.00044  -0.00040   1.91255
    A1        1.93799  -0.00053   0.00057   0.00415   0.00468   1.94266
    A2        1.93123   0.00020   0.00006   0.00028   0.00029   1.93152
    A3        1.95064  -0.00036   0.00012  -0.00224  -0.00208   1.94856
    A4        1.86902   0.00053  -0.00019   0.00497   0.00470   1.87371
    A5        1.88348   0.00044  -0.00015   0.00057   0.00047   1.88395
    A6        1.88857  -0.00023  -0.00045  -0.00770  -0.00813   1.88044
    A7        1.99478  -0.00146   0.00076   0.00540   0.00599   2.00078
    A8        1.90384   0.00018  -0.00033  -0.00480  -0.00502   1.89882
    A9        1.92302   0.00047   0.00030   0.00736   0.00759   1.93060
   A10        1.88431   0.00059  -0.00071  -0.01095  -0.01163   1.87268
   A11        1.88929   0.00046   0.00000   0.00323   0.00318   1.89247
   A12        1.86381  -0.00016  -0.00008  -0.00096  -0.00103   1.86278
   A13        1.98540   0.00220   0.00106   0.02347   0.02412   2.00952
   A14        1.94352  -0.00099   0.00027   0.00159   0.00188   1.94540
   A15        1.89056   0.00071  -0.00008  -0.00002   0.00003   1.89059
   A16        1.89752  -0.00091   0.00006  -0.00434  -0.00439   1.89314
   A17        1.85813  -0.00094  -0.00079  -0.01005  -0.01077   1.84736
   A18        1.88428  -0.00017  -0.00065  -0.01298  -0.01372   1.87056
   A19        2.01416   0.00375   0.00120   0.02372   0.02496   2.03913
   A20        2.13709  -0.00200  -0.00116  -0.02032  -0.02128   2.11580
   A21        2.13072  -0.00170  -0.00004  -0.00326  -0.00354   2.12719
   A22        1.93322   0.00042   0.00131   0.02263   0.02373   1.95695
   A23        1.77007   0.00216  -0.00005  -0.00944  -0.01010   1.75996
   A24        1.93822   0.00019   0.00052   0.00413   0.00468   1.94290
   A25        1.92486  -0.00018   0.00036   0.00618   0.00648   1.93134
   A26        1.95980  -0.00066  -0.00030  -0.00386  -0.00416   1.95564
   A27        1.88373   0.00011  -0.00058  -0.00639  -0.00698   1.87675
   A28        1.89002   0.00002  -0.00026  -0.00423  -0.00441   1.88561
   A29        1.86407   0.00057   0.00021   0.00385   0.00401   1.86808
   A30        1.94986  -0.00038   0.00026   0.00901   0.00900   1.95886
   A31        1.92140  -0.00050  -0.00025  -0.00225  -0.00245   1.91895
   A32        1.91465   0.00031   0.00047   0.00401   0.00458   1.91923
   A33        1.89040   0.00021  -0.00021  -0.00317  -0.00331   1.88708
   A34        1.92694   0.00033  -0.00008  -0.00226  -0.00232   1.92461
   A35        1.85826   0.00005  -0.00022  -0.00621  -0.00647   1.85179
   A36        2.30971  -0.00020   0.00031   0.00765   0.00799   2.31770
   A37        2.13616   0.00019  -0.00035  -0.00529  -0.00571   2.13045
   A38        1.83558   0.00000   0.00005  -0.00190  -0.00186   1.83372
   A39        1.90621   0.00033  -0.00013   0.00189   0.00165   1.90786
   A40        2.25119   0.00028   0.00014   0.00030   0.00050   2.25169
   A41        2.12519  -0.00060  -0.00001  -0.00230  -0.00225   2.12294
   A42        1.90229  -0.00008   0.00004   0.00131   0.00131   1.90360
   A43        2.18691   0.00006   0.00006  -0.00035  -0.00030   2.18661
   A44        2.19391   0.00002  -0.00009  -0.00083  -0.00093   2.19298
   A45        1.91400  -0.00013  -0.00014   0.00016  -0.00004   1.91396
   A46        2.16881  -0.00008  -0.00006  -0.00171  -0.00181   2.16700
   A47        2.20031   0.00022   0.00020   0.00136   0.00152   2.20184
   A48        1.86630  -0.00009   0.00021  -0.00088  -0.00069   1.86561
   A49        2.17647  -0.00073  -0.00006   0.00148   0.00150   2.17798
   A50        2.24037   0.00082  -0.00015  -0.00058  -0.00080   2.23957
   A51        1.93984   0.00013   0.00026   0.00358   0.00386   1.94371
   A52        1.94766  -0.00027  -0.00010  -0.00323  -0.00339   1.94427
   A53        1.92533  -0.00015  -0.00004  -0.00181  -0.00184   1.92349
   A54        1.89346   0.00005  -0.00004   0.00007   0.00001   1.89346
   A55        1.87693   0.00021  -0.00004   0.00263   0.00265   1.87958
   A56        1.87807   0.00006  -0.00005  -0.00114  -0.00123   1.87684
   A57        1.96753  -0.00059   0.00000  -0.00506  -0.00503   1.96250
   A58        1.90715  -0.00004   0.00024   0.00409   0.00440   1.91155
   A59        1.91601  -0.00005  -0.00039  -0.00422  -0.00471   1.91130
   A60        1.90898   0.00036   0.00026   0.00450   0.00474   1.91372
   A61        1.90779   0.00033  -0.00019  -0.00017  -0.00040   1.90739
   A62        1.85284   0.00002   0.00010   0.00128   0.00139   1.85423
   A63        2.29679  -0.00112   0.00001  -0.00441  -0.00427   2.29251
   A64        2.15942   0.00123   0.00010   0.00258   0.00254   2.16196
   A65        1.82663  -0.00011  -0.00011   0.00173   0.00162   1.82826
   A66        1.91725  -0.00013   0.00018   0.00006   0.00018   1.91744
   A67        2.23730   0.00023   0.00014   0.00419   0.00436   2.24165
   A68        2.12863  -0.00010  -0.00033  -0.00423  -0.00454   2.12409
   A69        1.90529   0.00023   0.00003  -0.00257  -0.00254   1.90276
   A70        2.18894  -0.00003   0.00005   0.00251   0.00256   2.19149
   A71        2.18885  -0.00019  -0.00009   0.00008  -0.00002   2.18884
   A72        1.91224  -0.00014  -0.00022   0.00026   0.00007   1.91231
   A73        2.17493   0.00005   0.00003  -0.00209  -0.00208   2.17285
   A74        2.19599   0.00009   0.00018   0.00179   0.00195   2.19794
   A75        1.86281   0.00017   0.00010   0.00059   0.00069   1.86350
   A76        2.15970  -0.00090   0.00107   0.00765   0.00884   2.16854
   A77        2.22530   0.00074  -0.00130  -0.00879  -0.01023   2.21506
   A78        1.70005  -0.00138   0.00047  -0.00409  -0.00386   1.69619
   A79        1.95630   0.00077  -0.00151  -0.02263  -0.02401   1.93229
   A80        1.90914   0.00009  -0.00178  -0.00999  -0.01253   1.89661
   A81        2.13748  -0.00143  -0.00187  -0.03667  -0.03854   2.09894
   A82        2.80080   0.00185   0.00042   0.02051   0.02055   2.82135
   A83        1.89361  -0.00007   0.00007  -0.00370  -0.00362   1.88999
   A84        1.87965  -0.00048   0.00022   0.00125   0.00158   1.88123
   A85        1.95120   0.00046   0.00028   0.00698   0.00716   1.95836
   A86        1.87781  -0.00030  -0.00024  -0.00553  -0.00567   1.87214
   A87        1.93761  -0.00011   0.00019   0.00575   0.00583   1.94343
   A88        1.92150   0.00045  -0.00052  -0.00533  -0.00589   1.91561
   A89        1.92301  -0.00114  -0.00010  -0.01482  -0.01485   1.90815
   A90        1.91666  -0.00206  -0.00053  -0.00223  -0.00302   1.91363
   A91        1.98360   0.00457   0.00060   0.02390   0.02461   2.00820
   A92        1.85775   0.00110   0.00035   0.00491   0.00526   1.86302
   A93        1.89419  -0.00251  -0.00052  -0.01610  -0.01652   1.87767
   A94        1.88400  -0.00014   0.00019   0.00348   0.00352   1.88752
   A95        1.91389   0.00059   0.00089   0.01473   0.01540   1.92929
   A96        1.92647  -0.00290  -0.00048  -0.02476  -0.02509   1.90138
   A97        1.90150   0.00397  -0.00100   0.01784   0.01658   1.91808
   A98        1.88699   0.00059   0.00004  -0.00108  -0.00094   1.88605
   A99        1.92773  -0.00156   0.00012   0.00514   0.00492   1.93265
   A100       1.90734  -0.00078   0.00045  -0.01235  -0.01181   1.89553
   A101       2.13195  -0.00468  -0.00062  -0.01793  -0.01965   2.11231
   A102       2.07205   0.00301   0.00095   0.01982   0.01942   2.09147
   A103       2.06676   0.00215   0.00030   0.01109   0.01006   2.07682
   A104       3.13882  -0.00719  -0.00030  -0.00562  -0.00596   3.13285
   A105       2.05861   0.00180  -0.00157   0.00818   0.00130   2.05992
   A106       2.10917  -0.00073  -0.00033   0.00918   0.00355   2.11272
   A107       2.06482   0.00096   0.00102   0.04064   0.03629   2.10111
   A108       1.76671   0.00025   0.00056   0.00346   0.00391   1.77063
   A109       1.92993  -0.00044  -0.00034  -0.00421  -0.00434   1.92558
   A110       1.97363  -0.00173  -0.00171  -0.01861  -0.02060   1.95303
   A111       2.17888   0.00034  -0.00083  -0.01079  -0.01180   2.16708
   A112       1.94796   0.00090   0.00220   0.01824   0.02094   1.96891
   A113       1.67527   0.00033  -0.00019   0.00886   0.00846   1.68373
    D1       -0.92321  -0.00012  -0.00335  -0.01783  -0.02125  -0.94446
    D2        1.18764  -0.00021  -0.00399  -0.03181  -0.03586   1.15178
    D3       -3.05487  -0.00003  -0.00411  -0.03157  -0.03573  -3.09061
    D4       -2.99624  -0.00057  -0.00351  -0.02688  -0.03034  -3.02658
    D5       -0.88539  -0.00066  -0.00416  -0.04086  -0.04496  -0.93035
    D6        1.15528  -0.00048  -0.00428  -0.04061  -0.04483   1.11045
    D7        1.18096  -0.00017  -0.00306  -0.01577  -0.01884   1.16212
    D8       -2.99138  -0.00027  -0.00371  -0.02975  -0.03345  -3.02483
    D9       -0.95071  -0.00008  -0.00383  -0.02950  -0.03332  -0.98403
   D10       -1.19857   0.00021  -0.00169  -0.01271  -0.01430  -1.21287
   D11        0.95291  -0.00010  -0.00061   0.00052  -0.00001   0.95290
   D12        3.02238  -0.00045  -0.00130  -0.01445  -0.01568   3.00670
   D13        2.96298   0.00051  -0.00125  -0.00214  -0.00335   2.95963
   D14       -1.16872   0.00019  -0.00017   0.01109   0.01094  -1.15778
   D15        0.90075  -0.00015  -0.00086  -0.00388  -0.00473   0.89602
   D16        0.95144   0.00015  -0.00078   0.00299   0.00224   0.95367
   D17        3.10291  -0.00016   0.00030   0.01622   0.01653   3.11944
   D18       -1.11080  -0.00050  -0.00039   0.00125   0.00086  -1.10995
   D19       -0.82607  -0.00051   0.00082   0.00695   0.00785  -0.81821
   D20        2.36743  -0.00166   0.00087   0.00391   0.00473   2.37216
   D21       -3.00243  -0.00010  -0.00033  -0.00862  -0.00880  -3.01123
   D22        0.19106  -0.00125  -0.00028  -0.01165  -0.01192   0.17914
   D23        1.25474   0.00103   0.00081   0.01391   0.01471   1.26945
   D24       -1.83495  -0.00011   0.00087   0.01088   0.01159  -1.82336
   D25       -3.07801  -0.00140  -0.00098  -0.01870  -0.01963  -3.09764
   D26        0.01189  -0.00027  -0.00107  -0.01625  -0.01706  -0.00517
   D27        3.03036   0.00107   0.00148  -0.00817  -0.00640   3.02397
   D28       -0.05589  -0.00030   0.00151  -0.01214  -0.01047  -0.06636
   D29       -0.37467   0.00014  -0.00103   0.04766   0.04764  -0.32703
   D30        0.34455   0.00108  -0.00201   0.05120   0.04935   0.39390
   D31       -1.02318   0.00042  -0.00153   0.00546   0.00392  -1.01926
   D32        1.07790   0.00009  -0.00179   0.00586   0.00400   1.08190
   D33        3.11726   0.00004  -0.00193  -0.00063  -0.00260   3.11466
   D34       -3.11061   0.00028  -0.00137   0.00676   0.00538  -3.10524
   D35       -1.00953  -0.00004  -0.00164   0.00716   0.00545  -1.00408
   D36        1.02983  -0.00009  -0.00177   0.00067  -0.00114   1.02869
   D37        1.09586   0.00012  -0.00169   0.00026  -0.00133   1.09453
   D38       -3.08625  -0.00021  -0.00196   0.00066  -0.00126  -3.08750
   D39       -1.04688  -0.00026  -0.00210  -0.00584  -0.00785  -1.05474
   D40        2.11376  -0.00080  -0.00022  -0.00237  -0.00266   2.11110
   D41       -0.95447  -0.00058  -0.00027  -0.01200  -0.01230  -0.96677
   D42       -0.00535  -0.00008   0.00006  -0.00312  -0.00306  -0.00841
   D43       -3.07359   0.00015   0.00002  -0.01276  -0.01270  -3.08629
   D44       -2.03370  -0.00044   0.00050   0.00741   0.00785  -2.02585
   D45        1.18125  -0.00021   0.00046  -0.00223  -0.00179   1.17946
   D46       -3.05493  -0.00028  -0.00081  -0.02580  -0.02652  -3.08145
   D47        0.12387  -0.00052  -0.00087  -0.02247  -0.02335   0.10052
   D48        0.02250  -0.00047  -0.00079  -0.01756  -0.01827   0.00424
   D49       -3.08189  -0.00071  -0.00085  -0.01423  -0.01510  -3.09698
   D50        3.07612  -0.00005   0.00051   0.01664   0.01701   3.09313
   D51       -0.05298  -0.00002   0.00018   0.00522   0.00532  -0.04766
   D52       -0.00931   0.00013   0.00046   0.00885   0.00925  -0.00006
   D53       -3.13841   0.00016   0.00013  -0.00257  -0.00243  -3.14085
   D54       -0.02778   0.00064   0.00084   0.02009   0.02085  -0.00693
   D55        3.12355  -0.00009   0.00038   0.01843   0.01866  -3.14097
   D56        3.07980   0.00088   0.00090   0.01710   0.01802   3.09782
   D57       -0.05206   0.00015   0.00044   0.01545   0.01583  -0.03622
   D58       -0.00794   0.00028   0.00006   0.00355   0.00360  -0.00435
   D59        3.12202   0.00012  -0.00040  -0.01272  -0.01304   3.10899
   D60        3.12110   0.00025   0.00039   0.01503   0.01534   3.13644
   D61       -0.03212   0.00009  -0.00007  -0.00124  -0.00129  -0.03341
   D62        0.02166  -0.00056  -0.00054  -0.01434  -0.01481   0.00685
   D63       -3.13014   0.00020  -0.00006  -0.01259  -0.01251   3.14054
   D64       -3.10804  -0.00040  -0.00007   0.00232   0.00226  -3.10578
   D65        0.02334   0.00036   0.00041   0.00407   0.00457   0.02791
   D66        2.88415   0.00088   0.00119   0.02500   0.02616   2.91031
   D67        0.54266   0.00056   0.00204   0.03867   0.04080   0.58346
   D68       -1.31303   0.00129   0.00335   0.03995   0.04351  -1.26952
   D69       -0.24556  -0.00001   0.00063   0.02298   0.02349  -0.22207
   D70       -2.58705  -0.00033   0.00148   0.03665   0.03813  -2.54893
   D71        1.84044   0.00040   0.00279   0.03793   0.04084   1.88128
   D72       -0.68985  -0.00063  -0.00489  -0.06139  -0.06620  -0.75605
   D73       -2.81635  -0.00067  -0.00538  -0.06663  -0.07198  -2.88833
   D74        1.44148  -0.00065  -0.00542  -0.06813  -0.07349   1.36799
   D75        1.42630  -0.00066  -0.00483  -0.06105  -0.06585   1.36044
   D76       -0.70021  -0.00070  -0.00532  -0.06629  -0.07163  -0.77184
   D77       -2.72557  -0.00068  -0.00536  -0.06778  -0.07314  -2.79871
   D78       -2.77013  -0.00087  -0.00498  -0.06579  -0.07080  -2.84093
   D79        1.38655  -0.00091  -0.00548  -0.07103  -0.07658   1.30997
   D80       -0.63881  -0.00089  -0.00551  -0.07252  -0.07808  -0.71689
   D81       -0.58471   0.00008  -0.00174  -0.00817  -0.01001  -0.59472
   D82        2.52420  -0.00014  -0.00180  -0.01313  -0.01506   2.50914
   D83        1.54076  -0.00011  -0.00125  -0.00316  -0.00442   1.53634
   D84       -1.63351  -0.00032  -0.00132  -0.00812  -0.00948  -1.64299
   D85       -2.72066   0.00031  -0.00110   0.00080  -0.00032  -2.72098
   D86        0.38825   0.00009  -0.00117  -0.00416  -0.00537   0.38288
   D87        3.08176   0.00050  -0.00061  -0.00267  -0.00335   3.07841
   D88       -0.05579  -0.00024  -0.00019  -0.00708  -0.00728  -0.06306
   D89       -0.03174   0.00066  -0.00055   0.00156   0.00095  -0.03079
   D90        3.11390  -0.00008  -0.00014  -0.00285  -0.00297   3.11092
   D91       -3.08983  -0.00046   0.00050  -0.00004   0.00054  -3.08929
   D92        0.03703  -0.00007   0.00013   0.00078   0.00095   0.03798
   D93        0.02650  -0.00065   0.00045  -0.00399  -0.00349   0.02302
   D94       -3.12982  -0.00026   0.00008  -0.00316  -0.00308  -3.13290
   D95        0.02570  -0.00043   0.00046   0.00137   0.00187   0.02757
   D96       -2.85144  -0.00062   0.00117   0.00506   0.00637  -2.84506
   D97       -3.11964   0.00025   0.00008   0.00547   0.00551  -3.11413
   D98        0.28641   0.00006   0.00079   0.00917   0.01001   0.29642
   D99       -0.01157   0.00041  -0.00018   0.00505   0.00484  -0.00673
   D100       3.12418   0.00019  -0.00032  -0.00200  -0.00235   3.12183
   D101      -3.13842   0.00002   0.00019   0.00420   0.00441  -3.13402
   D102      -0.00268  -0.00021   0.00005  -0.00285  -0.00278  -0.00546
   D103      -0.00834   0.00000  -0.00016  -0.00390  -0.00408  -0.01242
   D104       2.85574  -0.00013  -0.00043  -0.00442  -0.00486   2.85087
   D105       3.13919   0.00022  -0.00002   0.00327   0.00325  -3.14074
   D106      -0.27992   0.00009  -0.00029   0.00276   0.00247  -0.27745
   D107       0.90585  -0.00029  -0.00185  -0.00662  -0.00871   0.89714
   D108       3.08890  -0.00042  -0.00238  -0.01708  -0.01953   3.06937
   D109      -1.19840   0.00116  -0.00119   0.00471   0.00341  -1.19499
   D110      -1.91474  -0.00036  -0.00132  -0.00439  -0.00586  -1.92060
   D111       0.26831  -0.00049  -0.00185  -0.01484  -0.01669   0.25163
   D112       2.26420   0.00109  -0.00065   0.00694   0.00625   2.27045
   D113      -0.37933   0.00025   0.00130  -0.02992  -0.02800  -0.40733
   D114       1.61828  -0.00010  -0.00098  -0.05065  -0.05139   1.56689
   D115       0.62200   0.00073   0.00123  -0.00165   0.00026   0.62226
   D116      -1.41300   0.00048   0.00328   0.02850   0.03228  -1.38072
   D117      -2.39377   0.00042  -0.00228  -0.03220  -0.03442  -2.42819
   D118       1.77801   0.00021  -0.00206  -0.02376  -0.02582   1.75219
   D119      -0.34453  -0.00148  -0.00438  -0.05001  -0.05466  -0.39919
   D120      -0.52848  -0.00079  -0.00346  -0.05346  -0.05669  -0.58517
   D121      -2.63988  -0.00100  -0.00323  -0.04501  -0.04809  -2.68797
   D122       1.52076  -0.00269  -0.00556  -0.07126  -0.07693   1.44383
   D123       3.06270   0.00001   0.00138   0.01498   0.01639   3.07910
   D124       1.02182   0.00057   0.00133   0.01908   0.02045   1.04226
   D125      -1.09040  -0.00087   0.00105  -0.00012   0.00093  -1.08947
   D126      -1.10326   0.00017   0.00179   0.01911   0.02090  -1.08236
   D127       3.13904   0.00073   0.00174   0.02322   0.02495  -3.11919
   D128       1.02683  -0.00072   0.00147   0.00401   0.00543   1.03226
   D129       0.97422   0.00001   0.00127   0.01244   0.01372   0.98794
   D130      -1.06666   0.00057   0.00122   0.01655   0.01778  -1.04889
   D131       3.10431  -0.00087   0.00095  -0.00266  -0.00174   3.10257
   D132      -0.94288  -0.00079   0.00022   0.01347   0.01365  -0.92923
   D133      -3.01997  -0.00010  -0.00009   0.02084   0.02083  -2.99914
   D134       1.16884   0.00013   0.00029   0.03995   0.04039   1.20923
   D135       1.20309  -0.00099   0.00012  -0.00119  -0.00119   1.20191
   D136      -0.87399  -0.00031  -0.00019   0.00618   0.00600  -0.86800
   D137      -2.96837  -0.00007   0.00019   0.02529   0.02555  -2.94282
   D138      -3.07329  -0.00107   0.00037  -0.00189  -0.00168  -3.07497
   D139       1.13281  -0.00038   0.00006   0.00548   0.00550   1.13831
   D140      -0.96157  -0.00015   0.00044   0.02460   0.02506  -0.93651
   D141       1.36072  -0.00082   0.00474   0.00648   0.01098   1.37170
   D142      -1.60943  -0.00429   0.00079  -0.08362  -0.08255  -1.69198
   D143      -2.81924   0.00147   0.00528   0.03916   0.04422  -2.77501
   D144       0.49379  -0.00201   0.00133  -0.05095  -0.04931   0.44449
   D145      -0.74544   0.00077   0.00567   0.03330   0.03874  -0.70671
   D146       2.56759  -0.00270   0.00172  -0.05680  -0.05479   2.51279
   D147       2.52550   0.00011  -0.00731  -0.03222  -0.03874   2.48676
   D148      -0.78703   0.00366  -0.00330   0.05845   0.05493  -0.73210
   D149       2.74143   0.00599  -0.00566   0.21417   0.20946   2.95088
   D150      -0.05821  -0.00084  -0.00283   0.01678   0.01421  -0.04399
   D151      -0.23519   0.00333  -0.00934   0.13041   0.12081  -0.11438
   D152      -3.03483  -0.00350  -0.00651  -0.06698  -0.07443  -3.10926
   D153       2.74512   0.00100  -0.00432   0.00363  -0.00037   2.74475
   D154      -1.55967   0.00083  -0.00324   0.00809   0.00482  -1.55485
   D155       0.73114   0.00188  -0.00328   0.00971   0.00672   0.73786
         Item               Value     Threshold  Converged?
 Maximum Force            0.008712     0.000450     NO 
 RMS     Force            0.001304     0.000300     NO 
 Maximum Displacement     0.492294     0.001800     NO 
 RMS     Displacement     0.073774     0.001200     NO 
 Predicted change in Energy=-3.692515D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.353492    0.922635    0.844017
      2          6           0       -4.867620    0.893129   -0.616835
      3          6           0       -4.718919   -0.478827   -1.327545
      4          6           0       -3.287958   -0.891894   -1.643279
      5          8           0       -2.509618    0.025155   -2.205531
      6          8           0       -2.875497   -2.092363   -1.423713
      7          6           0       -1.359225    5.138316    1.325794
      8          6           0       -1.270401    4.581033   -0.122924
      9          6           0       -0.395859    3.362897   -0.210727
     10          6           0       -0.631724    2.064287   -0.626251
     11          7           0        0.933257    3.366490    0.237638
     12          6           0        1.457100    2.114580    0.090034
     13          7           0        0.528797    1.294652   -0.428671
     14          6           0        5.805483    1.026950    1.727688
     15          6           0        6.088772   -0.135044    0.737516
     16          6           0        4.858698   -0.550956   -0.028994
     17          6           0        3.525552   -0.590434    0.335034
     18          7           0        4.875278   -0.963998   -1.370856
     19          6           0        3.589052   -1.205767   -1.779918
     20          7           0        2.743119   -0.976412   -0.762856
     21          1           0       -4.819881    0.129410    1.448307
     22          1           0       -4.595087    1.883386    1.321141
     23          1           0       -3.263793    0.789082    0.892991
     24          1           0       -5.935619    1.149144   -0.621314
     25          1           0       -4.358673    1.652817   -1.220319
     26          1           0       -5.193109   -1.281852   -0.752272
     27          1           0       -5.235937   -0.424241   -2.295503
     28          1           0       -1.748548    4.383632    2.020265
     29          1           0       -2.031218    6.002430    1.366924
     30          1           0       -0.384502    5.471744    1.698697
     31          1           0       -2.267768    4.310172   -0.480258
     32          1           0       -0.904893    5.361543   -0.803029
     33          1           0       -1.521626    1.644025   -1.075328
     34          1           0        1.422162    4.170267    0.610936
     35          1           0        2.472591    1.851776    0.332335
     36          1           0        5.175737    1.798650    1.268513
     37          1           0        5.307756    0.666768    2.634791
     38          1           0        6.744778    1.501727    2.032837
     39          1           0        6.489585   -0.996151    1.287524
     40          1           0        6.871092    0.168572    0.030320
     41          1           0        3.085985   -0.371009    1.294954
     42          1           0        5.702392   -1.055986   -1.949008
     43          1           0        3.313122   -1.519188   -2.774068
     44          8           0       -0.369027   -1.139085   -2.465198
     45          1           0       -0.832130   -2.011999   -2.347359
     46          1           0       -1.404650   -0.408908   -2.464576
     47          6           0       -2.810389   -1.358102    3.469707
     48          1           0       -3.279530   -1.365490    2.482856
     49          1           0       -3.175794   -2.229380    4.031950
     50          1           0       -3.156365   -0.460243    3.998889
     51          6           0       -1.269601   -1.351269    3.382988
     52          1           0       -0.850389   -1.279510    4.391260
     53          1           0       -0.933468   -0.456522    2.835098
     54          6           0       -0.639025   -2.607759    2.697449
     55          1           0       -1.003185   -3.528998    3.171769
     56          1           0        0.449282   -2.570484    2.818752
     57          6           0       -0.961251   -2.603378    1.214998
     58          8           0       -0.310764   -1.857557    0.399370
     59          7           0       -2.000192   -3.321792    0.754200
     60          1           0       -2.307760   -3.164884   -0.240508
     61          1           0       -2.552299   -3.899001    1.375740
     62         30           0        0.704134   -0.705849   -0.886047
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1756132      0.1047551      0.0891125
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2949.1294966585 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19620 LenP2D=   73565.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.63D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999958    0.008416    0.003478    0.001277 Ang=   1.05 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.47018880     A.U. after   12 cycles
            NFock= 12  Conv=0.40D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19620 LenP2D=   73565.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001421763   -0.002865217    0.000804010
      3        6           0.001511933    0.002227639    0.000853542
      4        6           0.002007012   -0.014883082    0.000432451
      5        8           0.006449504    0.002094806    0.000113711
      6        8          -0.005695567    0.012759813   -0.006358783
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000440265   -0.000675875    0.001693963
      9        6          -0.000606790    0.001193326    0.002053297
     10        6          -0.002101723   -0.000053297   -0.001370131
     11        7           0.001007188    0.001078394    0.000212877
     12        6           0.001378320    0.000321349   -0.000193612
     13        7           0.000023575    0.000372511   -0.000783956
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.001435091    0.000549937   -0.000650575
     16        6           0.003632217   -0.001510468    0.000675805
     17        6          -0.002265328    0.002086602    0.001893170
     18        7          -0.001758550    0.000877564    0.000604533
     19        6           0.001130999   -0.000296385   -0.000591740
     20        7          -0.000488633   -0.001441767   -0.002364008
     21        1           0.000285215    0.001452155   -0.001683008
     22        1           0.000402507   -0.000558227   -0.000864342
     23        1           0.000047198   -0.000521524   -0.000239798
     24        1          -0.000359278    0.000366127    0.000279731
     25        1           0.001015539    0.001055022    0.000164539
     26        1           0.000851312    0.000208240    0.000485871
     27        1          -0.000890258    0.000066609   -0.000835693
     28        1           0.000542704   -0.000438228   -0.000826684
     29        1          -0.000078125    0.000473203   -0.001141626
     30        1           0.001882528    0.000503980    0.000567940
     31        1          -0.001191262   -0.000249159    0.000182562
     32        1           0.000789373    0.001177025    0.000251976
     33        1           0.000590596   -0.000046498    0.000846935
     34        1          -0.000013333    0.000050541    0.000064334
     35        1          -0.000000745   -0.000179704    0.000432349
     36        1           0.000756552    0.000335732   -0.000671639
     37        1          -0.001107586   -0.000104085    0.000055028
     38        1          -0.000156052   -0.000995977    0.000668493
     39        1           0.000950922   -0.000059903    0.000832847
     40        1          -0.000071502    0.000627735   -0.000904841
     41        1           0.000473828   -0.000130820   -0.000113913
     42        1          -0.000032438    0.000004619    0.000109033
     43        1          -0.000275613    0.000058547   -0.000281723
     44        8          -0.010537144    0.001145124    0.003496939
     45        1           0.006674640    0.006417863   -0.003614445
     46        1          -0.000254495   -0.007434789    0.000664992
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000288483    0.000035205   -0.001559713
     49        1           0.000661958    0.000164857   -0.000323824
     50        1          -0.000282375   -0.000545772   -0.000860690
     51        6           0.001410798    0.000501388   -0.001731968
     52        1           0.000651915   -0.000375129    0.002317613
     53        1          -0.000332727   -0.001109310    0.001041825
     54        6          -0.002457697    0.001562484    0.000335247
     55        1          -0.000392708    0.001361393    0.000121684
     56        1           0.000156572   -0.000493906   -0.001105741
     57        6          -0.006052728   -0.001228282   -0.004930888
     58        8           0.010506607    0.002932540    0.007598361
     59        7           0.002694228   -0.002084849   -0.008654906
     60        1          -0.001772891    0.001312181    0.015414413
     61        1           0.000080738   -0.000643743   -0.000403587
     62       30          -0.005400737   -0.003530998   -0.001613894
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015414413 RMS     0.002882261

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.014228996 RMS     0.002353971
 Search for a local minimum.
 Step number  34 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   33   34
 DE= -7.61D-04 DEPred=-3.69D-03 R= 2.06D-01
 Trust test= 2.06D-01 RLast= 4.94D-01 DXMaxT set to 3.00D+00
 ITU=  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00000   0.00123   0.00237   0.00257   0.00313
     Eigenvalues ---    0.00348   0.00373   0.00395   0.00469   0.00775
     Eigenvalues ---    0.00855   0.00880   0.00955   0.01206   0.01392
     Eigenvalues ---    0.01621   0.01677   0.01746   0.01868   0.01987
     Eigenvalues ---    0.02105   0.02317   0.02326   0.02355   0.02417
     Eigenvalues ---    0.02502   0.02526   0.02575   0.02717   0.02726
     Eigenvalues ---    0.02772   0.02980   0.03188   0.03506   0.03589
     Eigenvalues ---    0.03600   0.03963   0.04108   0.04424   0.04591
     Eigenvalues ---    0.04723   0.04945   0.05101   0.05168   0.05261
     Eigenvalues ---    0.05348   0.05393   0.05420   0.05445   0.05520
     Eigenvalues ---    0.05531   0.05542   0.05576   0.05593   0.05605
     Eigenvalues ---    0.05929   0.06888   0.07571   0.08517   0.08669
     Eigenvalues ---    0.08709   0.08785   0.09377   0.09442   0.09637
     Eigenvalues ---    0.09726   0.11500   0.11848   0.12238   0.12476
     Eigenvalues ---    0.12753   0.12850   0.12872   0.13254   0.14115
     Eigenvalues ---    0.14907   0.15454   0.15626   0.15828   0.15972
     Eigenvalues ---    0.15983   0.15990   0.15994   0.15996   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16006   0.16056   0.16131   0.16135   0.16218
     Eigenvalues ---    0.16263   0.16590   0.16879   0.18850   0.20180
     Eigenvalues ---    0.20553   0.21431   0.21783   0.22233   0.22368
     Eigenvalues ---    0.22786   0.22910   0.23328   0.23715   0.23922
     Eigenvalues ---    0.24219   0.24552   0.24754   0.25315   0.27622
     Eigenvalues ---    0.27843   0.28316   0.28552   0.28761   0.29043
     Eigenvalues ---    0.29500   0.30211   0.30981   0.32545   0.32606
     Eigenvalues ---    0.35139   0.36361   0.36905   0.37068   0.37168
     Eigenvalues ---    0.37172   0.37208   0.37220   0.37225   0.37226
     Eigenvalues ---    0.37228   0.37229   0.37229   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37231   0.37231
     Eigenvalues ---    0.37233   0.37235   0.37238   0.37247   0.37252
     Eigenvalues ---    0.37280   0.37342   0.38472   0.39764   0.43222
     Eigenvalues ---    0.43419   0.44270   0.46812   0.47166   0.47667
     Eigenvalues ---    0.47696   0.47730   0.48695   0.50583   0.51151
     Eigenvalues ---    0.53608   0.58469   0.59628   0.59887   0.61470
     Eigenvalues ---    0.69617   0.74734   0.79514  11.877061000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.10846190D-03 EMin= 2.61018919D-07
 Quartic linear search produced a step of -0.42371.
 Iteration  1 RMS(Cart)=  0.07379987 RMS(Int)=  0.00225655
 Iteration  2 RMS(Cart)=  0.00372063 RMS(Int)=  0.00025520
 Iteration  3 RMS(Cart)=  0.00001047 RMS(Int)=  0.00025433
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00025433
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00012   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106  -0.00023   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735  -0.00264   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00052   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114   0.00382   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690   0.00323   0.00000   0.00000   0.00000   3.25690
   X14       10.67113  -0.00123   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936  -0.00115   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561  -0.00030   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904   0.00099   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321   0.00048   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750   0.00031   0.00000   0.00000   0.00000   6.28750
    R1        2.92712   0.00001  -0.00254   0.00061  -0.00190   2.92522
    R2        2.08032  -0.00202   0.00035  -0.00317  -0.00272   2.07760
    R3        2.07789  -0.00098  -0.00017  -0.00128  -0.00160   2.07629
    R4        2.07670   0.00009  -0.00061   0.00158   0.00100   2.07770
    R5        2.93333  -0.00013  -0.00122   0.00555   0.00448   2.93781
    R6        2.07542   0.00043   0.00025   0.00012   0.00036   2.07578
    R7        2.07039   0.00119   0.00062   0.00089   0.00151   2.07190
    R8        2.87708  -0.00054  -0.00115   0.00342   0.00232   2.87940
    R9        2.07065  -0.00033   0.00017  -0.00071  -0.00055   2.07010
   R10        2.07632   0.00114   0.00002   0.00149   0.00151   2.07783
   R11        2.50908  -0.00001   0.00687  -0.00933  -0.00263   2.50645
   R12        2.43434  -0.01331  -0.00274  -0.00212  -0.00474   2.42960
   R13        2.29621  -0.00566  -0.02601   0.03858   0.01244   2.30865
   R14        4.24029   0.00111  -0.08061   0.16082   0.08039   4.32068
   R15        2.93805  -0.00555  -0.00395  -0.00656  -0.01068   2.92737
   R16        2.07303  -0.00036   0.00055  -0.00089  -0.00038   2.07265
   R17        2.07006   0.00035   0.00085  -0.00069   0.00022   2.07028
   R18        2.07036   0.00201   0.00091   0.00096   0.00195   2.07231
   R19        2.83861  -0.00323  -0.00117  -0.00123  -0.00247   2.83614
   R20        2.06646   0.00105   0.00048   0.00098   0.00146   2.06792
   R21        2.07469   0.00103   0.00097   0.00065   0.00162   2.07631
   R22        2.61485  -0.00082  -0.00014  -0.00016  -0.00043   2.61442
   R23        2.65074   0.00104   0.00050   0.00040   0.00094   2.65168
   R24        2.65786  -0.00047   0.00005  -0.00106  -0.00108   2.65678
   R25        2.04424  -0.00087  -0.00010  -0.00118  -0.00128   2.04296
   R26        2.57965   0.00035  -0.00020   0.00165   0.00149   2.58114
   R27        1.91268   0.00006   0.00017  -0.00011   0.00006   1.91274
   R28        2.53750   0.00131   0.00069   0.00106   0.00174   2.53924
   R29        2.03442   0.00016   0.00012   0.00032   0.00044   2.03486
   R30        3.89208  -0.00075   0.00486  -0.00296   0.00180   3.89387
   R31        2.93420   0.00036  -0.00057   0.00033  -0.00018   2.93403
   R32        2.07263   0.00010   0.00071  -0.00046   0.00023   2.07286
   R33        2.07035   0.00063  -0.00012   0.00086   0.00072   2.07107
   R34        2.07078  -0.00030   0.00005  -0.00013  -0.00008   2.07071
   R35        2.84942   0.00028  -0.00048   0.00343   0.00296   2.85238
   R36        2.07411   0.00076   0.00081   0.00045   0.00127   2.07538
   R37        2.07383   0.00068   0.00034   0.00066   0.00100   2.07483
   R38        2.61258   0.00234   0.00016   0.00212   0.00223   2.61481
   R39        2.65335   0.00010  -0.00045   0.00069   0.00026   2.65361
   R40        2.65003   0.00230   0.00195   0.00052   0.00246   2.65249
   R41        2.03776  -0.00033  -0.00013  -0.00077  -0.00090   2.03687
   R42        2.59117   0.00009  -0.00057   0.00127   0.00073   2.59190
   R43        1.91492  -0.00009  -0.00012  -0.00012  -0.00024   1.91468
   R44        2.53718   0.00020  -0.00093   0.00089  -0.00003   2.53715
   R45        2.03767   0.00031   0.00023   0.00048   0.00071   2.03837
   R46        3.89386   0.00037   0.00593  -0.00616  -0.00025   3.89361
   R47        1.88057  -0.00796  -0.00250  -0.01421  -0.01679   1.86378
   R48        2.39457  -0.00855   0.00092  -0.00350  -0.00264   2.39193
   R49        3.69976   0.00283  -0.00449   0.00553   0.00097   3.70073
   R50        2.06493   0.00155  -0.00032   0.00110   0.00080   2.06573
   R51        2.07764  -0.00052  -0.00065  -0.00058  -0.00129   2.07635
   R52        2.07516  -0.00078   0.00079  -0.00294  -0.00207   2.07309
   R53        2.91630   0.00089   0.00258  -0.00395  -0.00144   2.91487
   R54        2.06793   0.00240   0.00148   0.00057   0.00205   2.06998
   R55        2.08191  -0.00149  -0.00081  -0.00175  -0.00257   2.07934
   R56        2.95569  -0.00243  -0.00055  -0.00488  -0.00550   2.95019
   R57        2.07550  -0.00100  -0.00025  -0.00094  -0.00120   2.07430
   R58        2.07054  -0.00004   0.00021  -0.00130  -0.00109   2.06945
   R59        2.86685  -0.00239  -0.00064  -0.00058  -0.00120   2.86565
   R60        2.42345   0.00463  -0.00383   0.00594   0.00214   2.42559
   R61        2.54086  -0.00270   0.00576   0.00171   0.00747   2.54833
   R62        3.78358   0.00148   0.00034  -0.01131  -0.01094   3.77264
   R63        1.98975  -0.01386  -0.00875  -0.00446  -0.01321   1.97654
   R64        1.91255   0.00013   0.00017   0.00006   0.00023   1.91278
    A1        1.94266  -0.00127  -0.00198  -0.00143  -0.00348   1.93918
    A2        1.93152  -0.00021  -0.00012   0.00088   0.00084   1.93236
    A3        1.94856  -0.00003   0.00088  -0.00249  -0.00163   1.94692
    A4        1.87371   0.00071  -0.00199   0.00378   0.00183   1.87555
    A5        1.88395   0.00056  -0.00020   0.00244   0.00215   1.88611
    A6        1.88044   0.00033   0.00345  -0.00296   0.00057   1.88101
    A7        2.00078  -0.00021  -0.00254   0.00537   0.00320   2.00398
    A8        1.89882  -0.00019   0.00213  -0.00215  -0.00016   1.89867
    A9        1.93060  -0.00044  -0.00321  -0.00564  -0.00898   1.92162
   A10        1.87268   0.00063   0.00493   0.00235   0.00717   1.87985
   A11        1.89247   0.00019  -0.00135   0.00038  -0.00103   1.89144
   A12        1.86278   0.00007   0.00044  -0.00044   0.00003   1.86281
   A13        2.00952  -0.00140  -0.01022   0.01051   0.00036   2.00988
   A14        1.94540  -0.00017  -0.00080  -0.00026  -0.00095   1.94445
   A15        1.89059   0.00079  -0.00001   0.00322   0.00306   1.89366
   A16        1.89314   0.00017   0.00186  -0.00900  -0.00711   1.88603
   A17        1.84736   0.00076   0.00456   0.00004   0.00463   1.85199
   A18        1.87056  -0.00001   0.00582  -0.00545   0.00041   1.87096
   A19        2.03913  -0.00119  -0.01058   0.00692  -0.00411   2.03502
   A20        2.11580   0.00235   0.00902  -0.00115   0.00790   2.12370
   A21        2.12719  -0.00110   0.00150  -0.00387  -0.00274   2.12444
   A22        1.95695  -0.00112  -0.01005   0.01135   0.00119   1.95814
   A23        1.75996   0.00040   0.00428  -0.00144   0.00276   1.76272
   A24        1.94290  -0.00093  -0.00198   0.00115  -0.00075   1.94215
   A25        1.93134  -0.00133  -0.00274   0.00032  -0.00240   1.92894
   A26        1.95564   0.00000   0.00176  -0.00270  -0.00093   1.95471
   A27        1.87675   0.00129   0.00296   0.00114   0.00409   1.88084
   A28        1.88561   0.00048   0.00187  -0.00378  -0.00194   1.88367
   A29        1.86808   0.00063  -0.00170   0.00404   0.00225   1.87033
   A30        1.95886  -0.00421  -0.00381  -0.00209  -0.00600   1.95287
   A31        1.91895   0.00059   0.00104  -0.00692  -0.00595   1.91300
   A32        1.91923   0.00079  -0.00194   0.00312   0.00128   1.92050
   A33        1.88708   0.00155   0.00140  -0.00244  -0.00107   1.88602
   A34        1.92461   0.00164   0.00098   0.00542   0.00645   1.93107
   A35        1.85179  -0.00011   0.00274   0.00303   0.00576   1.85756
   A36        2.31770  -0.00157  -0.00339  -0.00422  -0.00775   2.30995
   A37        2.13045   0.00037   0.00242   0.00361   0.00617   2.13662
   A38        1.83372   0.00119   0.00079   0.00077   0.00158   1.83530
   A39        1.90786  -0.00075  -0.00070   0.00007  -0.00057   1.90729
   A40        2.25169   0.00061  -0.00021   0.00179   0.00154   2.25323
   A41        2.12294   0.00016   0.00095  -0.00172  -0.00080   2.12213
   A42        1.90360  -0.00073  -0.00056  -0.00085  -0.00142   1.90219
   A43        2.18661   0.00034   0.00013   0.00103   0.00117   2.18778
   A44        2.19298   0.00040   0.00040  -0.00018   0.00023   2.19321
   A45        1.91396  -0.00062   0.00002  -0.00036  -0.00039   1.91357
   A46        2.16700   0.00032   0.00076  -0.00083  -0.00001   2.16699
   A47        2.20184   0.00031  -0.00065   0.00107   0.00047   2.20231
   A48        1.86561   0.00092   0.00029   0.00047   0.00082   1.86643
   A49        2.17798  -0.00153  -0.00064  -0.00102  -0.00200   2.17598
   A50        2.23957   0.00060   0.00034   0.00058   0.00119   2.24076
   A51        1.94371  -0.00060  -0.00164  -0.00030  -0.00195   1.94176
   A52        1.94427   0.00008   0.00144  -0.00180  -0.00038   1.94389
   A53        1.92349  -0.00006   0.00078  -0.00090  -0.00014   1.92336
   A54        1.89346   0.00027   0.00000   0.00116   0.00117   1.89463
   A55        1.87958   0.00035  -0.00112   0.00257   0.00146   1.88104
   A56        1.87684  -0.00001   0.00052  -0.00057  -0.00003   1.87682
   A57        1.96250   0.00110   0.00213   0.00118   0.00330   1.96580
   A58        1.91155  -0.00046  -0.00186  -0.00320  -0.00506   1.90649
   A59        1.91130  -0.00063   0.00200  -0.00385  -0.00185   1.90945
   A60        1.91372  -0.00017  -0.00201   0.00254   0.00053   1.91425
   A61        1.90739  -0.00019   0.00017   0.00199   0.00217   1.90956
   A62        1.85423   0.00029  -0.00059   0.00136   0.00076   1.85499
   A63        2.29251   0.00073   0.00181  -0.00139   0.00038   2.29290
   A64        2.16196   0.00022  -0.00107   0.00446   0.00346   2.16541
   A65        1.82826  -0.00096  -0.00069  -0.00335  -0.00409   1.82416
   A66        1.91744  -0.00036  -0.00008   0.00228   0.00216   1.91960
   A67        2.24165  -0.00018  -0.00185  -0.00063  -0.00251   2.23915
   A68        2.12409   0.00053   0.00192  -0.00165   0.00025   2.12434
   A69        1.90276   0.00155   0.00107   0.00357   0.00460   1.90736
   A70        2.19149  -0.00084  -0.00108  -0.00163  -0.00271   2.18878
   A71        2.18884  -0.00070   0.00001  -0.00182  -0.00181   2.18703
   A72        1.91231  -0.00032  -0.00003  -0.00205  -0.00211   1.91020
   A73        2.17285   0.00036   0.00088   0.00152   0.00242   2.17527
   A74        2.19794  -0.00005  -0.00083   0.00047  -0.00033   2.19761
   A75        1.86350   0.00009  -0.00029   0.00020  -0.00012   1.86338
   A76        2.16854  -0.00188  -0.00375  -0.00040  -0.00427   2.16427
   A77        2.21506   0.00158   0.00434  -0.00327   0.00114   2.21620
   A78        1.69619  -0.00177   0.00164   0.00957   0.01102   1.70721
   A79        1.93229   0.01423   0.01017   0.02539   0.03494   1.96723
   A80        1.89661  -0.00371   0.00531   0.00002   0.00507   1.90168
   A81        2.09894  -0.00053   0.01633  -0.03064  -0.01499   2.08395
   A82        2.82135   0.00500  -0.00871   0.02070   0.01202   2.83337
   A83        1.88999   0.00042   0.00153   0.00246   0.00404   1.89402
   A84        1.88123  -0.00026  -0.00067  -0.00539  -0.00612   1.87511
   A85        1.95836  -0.00058  -0.00303   0.00158  -0.00144   1.95693
   A86        1.87214   0.00012   0.00240  -0.00257  -0.00018   1.87196
   A87        1.94343  -0.00077  -0.00247  -0.00048  -0.00289   1.94055
   A88        1.91561   0.00112   0.00250   0.00401   0.00649   1.92209
   A89        1.90815   0.00257   0.00629   0.00175   0.00802   1.91617
   A90        1.91363   0.00102   0.00128  -0.00129   0.00015   1.91379
   A91        2.00820  -0.00619  -0.01043  -0.00607  -0.01666   1.99155
   A92        1.86302  -0.00092  -0.00223   0.00308   0.00081   1.86383
   A93        1.87767   0.00172   0.00700  -0.00389   0.00312   1.88079
   A94        1.88752   0.00212  -0.00149   0.00709   0.00565   1.89317
   A95        1.92929  -0.00030  -0.00652  -0.00621  -0.01272   1.91657
   A96        1.90138   0.00272   0.01063  -0.00108   0.00952   1.91090
   A97        1.91808  -0.00408  -0.00703   0.01105   0.00411   1.92219
   A98        1.88605  -0.00036   0.00040   0.00271   0.00311   1.88916
   A99        1.93265   0.00086  -0.00208  -0.00489  -0.00685   1.92580
   A100       1.89553   0.00132   0.00500  -0.00163   0.00324   1.89877
   A101       2.11231   0.00032   0.00832  -0.00237   0.00653   2.11883
   A102       2.09147  -0.00888  -0.00823   0.00044  -0.00733   2.08415
   A103       2.07682   0.00849  -0.00426   0.00539   0.00158   2.07841
   A104       3.13285  -0.00243   0.00253  -0.00144   0.00062   3.13347
   A105       2.05992   0.00060  -0.00055   0.00825   0.00995   2.06986
   A106       2.11272  -0.00023  -0.00150  -0.00503  -0.00428   2.10844
   A107       2.10111  -0.00107  -0.01538   0.00634  -0.00675   2.09436
   A108       1.77063   0.00156  -0.00166  -0.00136  -0.00300   1.76762
   A109       1.92558  -0.00462   0.00184  -0.02063  -0.01909   1.90649
   A110       1.95303  -0.00149   0.00873  -0.00494   0.00405   1.95708
   A111       2.16708  -0.00165   0.00500  -0.00518  -0.00009   2.16699
   A112       1.96891  -0.00375  -0.00887   0.00439  -0.00476   1.96415
   A113       1.68373   0.00945  -0.00358   0.02658   0.02302   1.70675
    D1       -0.94446  -0.00046   0.00900  -0.05562  -0.04656  -0.99102
    D2        1.15178   0.00007   0.01520  -0.05063  -0.03533   1.11645
    D3       -3.09061  -0.00021   0.01514  -0.05568  -0.04049  -3.13110
    D4       -3.02658  -0.00039   0.01286  -0.06002  -0.04715  -3.07373
    D5       -0.93035   0.00015   0.01905  -0.05503  -0.03591  -0.96626
    D6        1.11045  -0.00014   0.01899  -0.06007  -0.04107   1.06938
    D7        1.16212  -0.00065   0.00798  -0.05521  -0.04735   1.11478
    D8       -3.02483  -0.00012   0.01417  -0.05022  -0.03611  -3.06094
    D9       -0.98403  -0.00040   0.01412  -0.05527  -0.04127  -1.02530
   D10       -1.21287   0.00065   0.00606  -0.00124   0.00484  -1.20803
   D11        0.95290  -0.00037   0.00000  -0.00537  -0.00531   0.94759
   D12        3.00670   0.00001   0.00664  -0.01018  -0.00347   3.00323
   D13        2.95963   0.00057   0.00142  -0.00362  -0.00226   2.95738
   D14       -1.15778  -0.00045  -0.00464  -0.00775  -0.01240  -1.17018
   D15        0.89602  -0.00007   0.00200  -0.01256  -0.01056   0.88546
   D16        0.95367   0.00007  -0.00095  -0.00451  -0.00546   0.94822
   D17        3.11944  -0.00095  -0.00700  -0.00863  -0.01560   3.10384
   D18       -1.10995  -0.00057  -0.00036  -0.01344  -0.01376  -1.12371
   D19       -0.81821  -0.00042  -0.00333   0.02545   0.02226  -0.79595
   D20        2.37216  -0.00161  -0.00201  -0.01766  -0.01949   2.35268
   D21       -3.01123   0.00071   0.00373   0.02529   0.02904  -2.98220
   D22        0.17914  -0.00048   0.00505  -0.01782  -0.01271   0.16643
   D23        1.26945   0.00026  -0.00623   0.03575   0.02959   1.29904
   D24       -1.82336  -0.00092  -0.00491  -0.00737  -0.01216  -1.83552
   D25       -3.09764  -0.00276   0.00832  -0.03892  -0.03103  -3.12867
   D26       -0.00517  -0.00146   0.00723   0.00458   0.01106   0.00589
   D27        3.02397   0.00393   0.00271   0.06141   0.06381   3.08777
   D28       -0.06636   0.00268   0.00444   0.01579   0.01993  -0.04643
   D29       -0.32703  -0.00608  -0.02019  -0.07671  -0.09764  -0.42467
   D30        0.39390  -0.00401  -0.02091  -0.04398  -0.06452   0.32937
   D31       -1.01926   0.00014  -0.00166  -0.00234  -0.00399  -1.02325
   D32        1.08190  -0.00027  -0.00169  -0.01157  -0.01327   1.06863
   D33        3.11466   0.00040   0.00110  -0.01012  -0.00902   3.10565
   D34       -3.10524   0.00000  -0.00228  -0.00474  -0.00706  -3.11229
   D35       -1.00408  -0.00041  -0.00231  -0.01397  -0.01633  -1.02041
   D36        1.02869   0.00026   0.00048  -0.01252  -0.01208   1.01661
   D37        1.09453   0.00010   0.00056  -0.00828  -0.00767   1.08686
   D38       -3.08750  -0.00031   0.00053  -0.01751  -0.01694  -3.10445
   D39       -1.05474   0.00036   0.00333  -0.01606  -0.01269  -1.06742
   D40        2.11110  -0.00035   0.00113  -0.02452  -0.02348   2.08763
   D41       -0.96677  -0.00019   0.00521  -0.02854  -0.02340  -0.99017
   D42       -0.00841   0.00053   0.00130  -0.01286  -0.01159  -0.02000
   D43       -3.08629   0.00069   0.00538  -0.01688  -0.01151  -3.09780
   D44       -2.02585  -0.00111  -0.00333  -0.01803  -0.02139  -2.04724
   D45        1.17946  -0.00094   0.00076  -0.02205  -0.02131   1.15815
   D46       -3.08145   0.00036   0.01124  -0.01308  -0.00182  -3.08327
   D47        0.10052  -0.00009   0.00990  -0.01702  -0.00712   0.09339
   D48        0.00424   0.00021   0.00774  -0.00944  -0.00170   0.00254
   D49       -3.09698  -0.00024   0.00640  -0.01338  -0.00700  -3.10398
   D50        3.09313  -0.00039  -0.00721   0.00588  -0.00131   3.09181
   D51       -0.04766  -0.00014  -0.00226   0.00421   0.00196  -0.04570
   D52       -0.00006  -0.00017  -0.00392   0.00303  -0.00089  -0.00094
   D53       -3.14085   0.00008   0.00103   0.00136   0.00239  -3.13846
   D54       -0.00693  -0.00018  -0.00883   0.01254   0.00369  -0.00324
   D55       -3.14097  -0.00015  -0.00791   0.01033   0.00240  -3.13858
   D56        3.09782   0.00025  -0.00764   0.01623   0.00858   3.10640
   D57       -0.03622   0.00028  -0.00671   0.01401   0.00729  -0.02893
   D58       -0.00435   0.00007  -0.00152   0.00481   0.00327  -0.00107
   D59        3.10899   0.00030   0.00552   0.00064   0.00615   3.11514
   D60        3.13644  -0.00018  -0.00650   0.00649  -0.00001   3.13643
   D61       -0.03341   0.00005   0.00055   0.00232   0.00286  -0.03055
   D62        0.00685   0.00007   0.00628  -0.01052  -0.00423   0.00262
   D63        3.14054   0.00002   0.00530  -0.00821  -0.00289   3.13764
   D64       -3.10578  -0.00017  -0.00096  -0.00620  -0.00717  -3.11295
   D65        0.02791  -0.00021  -0.00193  -0.00390  -0.00583   0.02207
   D66        2.91031   0.00028  -0.01108   0.02048   0.00953   2.91985
   D67        0.58346   0.00414  -0.01729   0.04079   0.02330   0.60676
   D68       -1.26952  -0.00392  -0.01844   0.02252   0.00408  -1.26544
   D69       -0.22207   0.00032  -0.00995   0.01779   0.00796  -0.21411
   D70       -2.54893   0.00417  -0.01616   0.03810   0.02174  -2.52719
   D71        1.88128  -0.00388  -0.01730   0.01983   0.00251   1.88379
   D72       -0.75605  -0.00059   0.02805  -0.10787  -0.07983  -0.83588
   D73       -2.88833  -0.00080   0.03050  -0.10964  -0.07914  -2.96748
   D74        1.36799  -0.00053   0.03114  -0.10727  -0.07615   1.29184
   D75        1.36044  -0.00061   0.02790  -0.10786  -0.07995   1.28050
   D76       -0.77184  -0.00082   0.03035  -0.10962  -0.07926  -0.85110
   D77       -2.79871  -0.00055   0.03099  -0.10725  -0.07626  -2.87497
   D78       -2.84093  -0.00061   0.03000  -0.11031  -0.08031  -2.92124
   D79        1.30997  -0.00082   0.03245  -0.11208  -0.07963   1.23035
   D80       -0.71689  -0.00055   0.03309  -0.10971  -0.07663  -0.79352
   D81       -0.59472  -0.00028   0.00424  -0.01042  -0.00617  -0.60089
   D82        2.50914  -0.00068   0.00638  -0.02190  -0.01552   2.49362
   D83        1.53634  -0.00023   0.00187  -0.01190  -0.01002   1.52632
   D84       -1.64299  -0.00063   0.00402  -0.02338  -0.01937  -1.66236
   D85       -2.72098  -0.00009   0.00013  -0.00771  -0.00757  -2.72855
   D86        0.38288  -0.00049   0.00228  -0.01919  -0.01691   0.36596
   D87        3.07841  -0.00037   0.00142   0.00991   0.01131   3.08972
   D88       -0.06306  -0.00024   0.00308  -0.00713  -0.00404  -0.06711
   D89       -0.03079  -0.00004  -0.00040   0.01964   0.01919  -0.01160
   D90        3.11092   0.00009   0.00126   0.00260   0.00384   3.11477
   D91       -3.08929   0.00043  -0.00023  -0.00849  -0.00871  -3.09800
   D92        0.03798   0.00014  -0.00040   0.00034  -0.00007   0.03791
   D93        0.02302   0.00015   0.00148  -0.01741  -0.01591   0.00711
   D94       -3.13290  -0.00015   0.00131  -0.00858  -0.00727  -3.14017
   D95        0.02757  -0.00005  -0.00079  -0.01478  -0.01558   0.01199
   D96       -2.84506   0.00037  -0.00270  -0.00164  -0.00438  -2.84944
   D97       -3.11413  -0.00017  -0.00233   0.00090  -0.00142  -3.11555
   D98        0.29642   0.00025  -0.00424   0.01405   0.00979   0.30621
   D99       -0.00673  -0.00019  -0.00205   0.00886   0.00682   0.00010
   D100       3.12183  -0.00045   0.00099   0.00403   0.00500   3.12683
   D101      -3.13402   0.00010  -0.00187   0.00005  -0.00180  -3.13581
   D102      -0.00546  -0.00015   0.00118  -0.00478  -0.00362  -0.00908
   D103      -0.01242   0.00014   0.00173   0.00345   0.00518  -0.00724
   D104       2.85087  -0.00100   0.00206  -0.00955  -0.00756   2.84331
   D105      -3.14074   0.00039  -0.00138   0.00837   0.00701  -3.13373
   D106      -0.27745  -0.00075  -0.00104  -0.00464  -0.00573  -0.28319
   D107       0.89714   0.00000   0.00369  -0.01170  -0.00790   0.88924
   D108       3.06937  -0.00616   0.00828  -0.04563  -0.03740   3.03197
   D109      -1.19499   0.00260  -0.00144  -0.00713  -0.00865  -1.20364
   D110      -1.92060   0.00090   0.00248   0.00346   0.00607  -1.91453
   D111       0.25163  -0.00525   0.00707  -0.03046  -0.02343   0.22820
   D112       2.27045   0.00351  -0.00265   0.00804   0.00533   2.27578
   D113      -0.40733   0.00344   0.01186   0.03301   0.04458  -0.36275
   D114       1.56689   0.00274   0.02178   0.04506   0.06685   1.63374
   D115       0.62226   0.00508  -0.00011   0.06060   0.05993   0.68219
   D116      -1.38072  -0.00866  -0.01368   0.02866   0.01495  -1.36577
   D117      -2.42819  -0.00300   0.01458  -0.04283  -0.02793  -2.45612
   D118       1.75219   0.00073   0.01094  -0.01579  -0.00463   1.74756
   D119      -0.39919  -0.00165   0.02316  -0.04222  -0.01884  -0.41803
   D120      -0.58517  -0.00038   0.02402  -0.02011   0.00419  -0.58098
   D121      -2.68797   0.00336   0.02038   0.00692   0.02749  -2.66048
   D122       1.44383   0.00097   0.03260  -0.01951   0.01328   1.45711
   D123       3.07910   0.00057  -0.00695   0.01410   0.00713   3.08623
   D124       1.04226  -0.00038  -0.00866   0.01013   0.00141   1.04367
   D125      -1.08947   0.00047  -0.00039   0.00615   0.00568  -1.08378
   D126      -1.08236   0.00014  -0.00885   0.01807   0.00926  -1.07311
   D127      -3.11919  -0.00081  -0.01057   0.01409   0.00353  -3.11566
   D128       1.03226   0.00004  -0.00230   0.01012   0.00781   1.04007
   D129       0.98794   0.00052  -0.00581   0.01715   0.01139   0.99934
   D130      -1.04889  -0.00043  -0.00753   0.01317   0.00567  -1.04322
   D131       3.10257   0.00042   0.00074   0.00920   0.00995   3.11251
   D132      -0.92923  -0.00042  -0.00578  -0.02863  -0.03438  -0.96361
   D133      -2.99914  -0.00146  -0.00883  -0.02759  -0.03638  -3.03551
   D134       1.20923  -0.00229  -0.01711  -0.03149  -0.04865   1.16058
   D135       1.20191   0.00006   0.00050  -0.03335  -0.03282   1.16909
   D136      -0.86800  -0.00099  -0.00254  -0.03231  -0.03482  -0.90281
   D137      -2.94282  -0.00182  -0.01083  -0.03621  -0.04709  -2.98991
   D138      -3.07497   0.00092   0.00071  -0.02819  -0.02740  -3.10237
   D139       1.13831  -0.00013  -0.00233  -0.02714  -0.02940   1.10891
   D140      -0.93651  -0.00096  -0.01062  -0.03104  -0.04167  -0.97818
   D141       1.37170   0.00147  -0.00465   0.02036   0.01594   1.38764
   D142      -1.69198   0.00206   0.03498  -0.03197   0.00298  -1.68900
   D143      -2.77501  -0.00111  -0.01874   0.01674  -0.00184  -2.77685
   D144       0.44449  -0.00052   0.02089  -0.03558  -0.01479   0.42970
   D145      -0.70671  -0.00024  -0.01641   0.01617  -0.00010  -0.70681
   D146       2.51279   0.00035   0.02322  -0.03616  -0.01305   2.49974
   D147       2.48676   0.00044   0.01642  -0.01952  -0.00344   2.48332
   D148      -0.73210  -0.00091  -0.02328   0.03216   0.00908  -0.72302
   D149       2.95088  -0.00658  -0.08875   0.03225  -0.05689   2.89400
   D150      -0.04399  -0.00104  -0.00602  -0.04210  -0.04821  -0.09220
   D151      -0.11438  -0.00565  -0.05119  -0.01867  -0.06977  -0.18416
   D152      -3.10926  -0.00011   0.03154  -0.09303  -0.06110   3.11283
   D153       2.74475  -0.00004   0.00016  -0.00162  -0.00159   2.74316
   D154      -1.55485  -0.00138  -0.00204  -0.00372  -0.00575  -1.56060
   D155       0.73786   0.00092  -0.00285   0.00989   0.00702   0.74488
         Item               Value     Threshold  Converged?
 Maximum Force            0.014129     0.000450     NO 
 RMS     Force            0.002372     0.000300     NO 
 Maximum Displacement     0.536842     0.001800     NO 
 RMS     Displacement     0.074986     0.001200     NO 
 Predicted change in Energy=-3.466258D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.339057    0.823033    0.902888
      2          6           0       -4.846837    0.947744   -0.554091
      3          6           0       -4.761854   -0.360875   -1.389043
      4          6           0       -3.350171   -0.816710   -1.736983
      5          8           0       -2.518587    0.114850   -2.184073
      6          8           0       -2.986462   -2.043434   -1.611026
      7          6           0       -1.396368    5.068837    1.435286
      8          6           0       -1.309658    4.552457   -0.022634
      9          6           0       -0.419449    3.349699   -0.138250
     10          6           0       -0.654510    2.053327   -0.560404
     11          7           0        0.920052    3.362249    0.279567
     12          6           0        1.450513    2.115212    0.108878
     13          7           0        0.517037    1.293017   -0.399226
     14          6           0        5.826147    1.047661    1.686905
     15          6           0        6.098217   -0.106186    0.684285
     16          6           0        4.861737   -0.517312   -0.077570
     17          6           0        3.530724   -0.566798    0.297366
     18          7           0        4.861693   -0.903337   -1.427698
     19          6           0        3.574265   -1.159040   -1.825652
     20          7           0        2.738968   -0.956117   -0.794306
     21          1           0       -4.880010    0.033893    1.444504
     22          1           0       -4.493022    1.763355    1.449961
     23          1           0       -3.265933    0.586323    0.937704
     24          1           0       -5.898325    1.265019   -0.536295
     25          1           0       -4.289699    1.730991   -1.081555
     26          1           0       -5.272198   -1.189711   -0.886458
     27          1           0       -5.274543   -0.196876   -2.347816
     28          1           0       -1.775650    4.292314    2.110659
     29          1           0       -2.073998    5.927314    1.498963
     30          1           0       -0.420910    5.397825    1.813203
     31          1           0       -2.307567    4.270821   -0.372408
     32          1           0       -0.962952    5.356223   -0.686693
     33          1           0       -1.551891    1.627304   -0.986978
     34          1           0        1.410219    4.166284    0.650739
     35          1           0        2.472254    1.857290    0.330287
     36          1           0        5.261704    1.860625    1.213928
     37          1           0        5.264484    0.694704    2.559307
     38          1           0        6.772302    1.464431    2.049956
     39          1           0        6.501861   -0.970590    1.228356
     40          1           0        6.877680    0.202745   -0.024583
     41          1           0        3.101422   -0.364396    1.265108
     42          1           0        5.682373   -0.976548   -2.017364
     43          1           0        3.288865   -1.461374   -2.820966
     44          8           0       -0.389286   -1.079085   -2.470777
     45          1           0       -0.849469   -1.949852   -2.418578
     46          1           0       -1.416670   -0.340005   -2.451273
     47          6           0       -2.738937   -1.486122    3.468934
     48          1           0       -3.180742   -1.455495    2.469526
     49          1           0       -3.104545   -2.384751    3.984746
     50          1           0       -3.116474   -0.617178    4.021998
     51          6           0       -1.197380   -1.457693    3.423720
     52          1           0       -0.796880   -1.432710    4.442959
     53          1           0       -0.858685   -0.536403    2.926467
     54          6           0       -0.558320   -2.678993    2.690724
     55          1           0       -0.913885   -3.613032    3.144626
     56          1           0        0.530953   -2.639440    2.796446
     57          6           0       -0.907518   -2.643529    1.215468
     58          8           0       -0.279551   -1.878942    0.397784
     59          7           0       -1.947118   -3.373755    0.763249
     60          1           0       -2.319570   -3.175294   -0.193769
     61          1           0       -2.445007   -4.003795    1.379452
     62         30           0        0.696397   -0.701327   -0.885316
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1745729      0.1041000      0.0890923
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2942.3124027142 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19610 LenP2D=   73505.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.62D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999922   -0.011667   -0.003887   -0.002266 Ang=  -1.43 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.47217980     A.U. after   12 cycles
            NFock= 12  Conv=0.68D-08     -V/T= 1.9698
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19610 LenP2D=   73505.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000031333   -0.001941237   -0.000246964
      3        6           0.000441650    0.001639585    0.000015982
      4        6           0.001551453   -0.013952849    0.004989067
      5        8           0.010217469    0.003605671   -0.003202308
      6        8          -0.002692155    0.006514558    0.002626295
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000721750   -0.001130109    0.000526953
      9        6          -0.000432950    0.000692048    0.000745949
     10        6          -0.001225594    0.000287080   -0.000630951
     11        7           0.000428569    0.000495455    0.000091015
     12        6           0.000959833    0.000529113   -0.000603591
     13        7           0.000696215    0.000000700    0.000566629
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.001099024    0.000256532   -0.000466898
     16        6           0.001496355    0.000635180   -0.000091461
     17        6          -0.001560968   -0.000215667    0.002049103
     18        7          -0.000281670   -0.000498832   -0.000009811
     19        6           0.001562429    0.000156516    0.000470537
     20        7          -0.000089900    0.000121062   -0.001416069
     21        1           0.000272423    0.000527889   -0.000760400
     22        1           0.000122909   -0.000096063   -0.000581828
     23        1          -0.000433208   -0.000216562   -0.000406602
     24        1          -0.000290386   -0.000096589   -0.000015827
     25        1           0.000548241    0.000664883   -0.000262517
     26        1           0.000241490    0.000023338    0.000498553
     27        1          -0.000804275    0.000371834   -0.000125583
     28        1           0.000246096   -0.000276467   -0.000623168
     29        1          -0.000050414    0.000345250   -0.000460590
     30        1           0.001162352    0.000579060    0.000499888
     31        1          -0.000426018    0.000071484   -0.000467872
     32        1           0.000510892    0.000317002    0.000275122
     33        1           0.000289155    0.000097088   -0.000058751
     34        1           0.000017045    0.000060235   -0.000045969
     35        1          -0.000076885   -0.000016980    0.000123189
     36        1           0.000647705    0.000266809   -0.000439871
     37        1          -0.000885186   -0.000073215   -0.000050200
     38        1          -0.000135223   -0.000919519    0.000408659
     39        1           0.000647458   -0.000029957    0.000265517
     40        1          -0.000278468    0.000404698   -0.000753947
     41        1           0.000101465   -0.000181739    0.000129575
     42        1           0.000121969   -0.000135959   -0.000043744
     43        1           0.000011958    0.000103813   -0.000039656
     44        8          -0.007483368    0.007122392    0.004157985
     45        1           0.002978553    0.000320634   -0.003566656
     46        1          -0.002036090   -0.006346827    0.001053368
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000297036   -0.000303274   -0.001073803
     49        1           0.000144533   -0.000150140   -0.000394747
     50        1          -0.000029777   -0.000075732   -0.000095761
     51        6           0.000640380    0.001232873   -0.002014340
     52        1           0.000172894   -0.000639375    0.001424954
     53        1           0.000004106   -0.000544632    0.000631808
     54        6          -0.001405367   -0.000382161   -0.000197738
     55        1           0.000218976    0.000462596    0.000307676
     56        1           0.000311315   -0.000282050   -0.000857139
     57        6          -0.002707004   -0.000310894   -0.008430504
     58        8           0.005018279    0.000446121    0.010443232
     59        7          -0.001272518    0.004736595   -0.010145587
     60        1           0.001850242   -0.001907411    0.009852375
     61        1          -0.001231651    0.000518381   -0.000810890
     62       30          -0.005021585   -0.001753399   -0.003549366
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.013952849 RMS     0.002476822

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010112749 RMS     0.001849393
 Search for a local minimum.
 Step number  35 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   34   35
 DE= -1.99D-03 DEPred=-3.47D-03 R= 5.74D-01
 TightC=F SS=  1.41D+00  RLast= 3.96D-01 DXNew= 5.0454D+00 1.1875D+00
 Trust test= 5.74D-01 RLast= 3.96D-01 DXMaxT set to 3.00D+00
 ITU=  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00000   0.00110   0.00237   0.00256   0.00308
     Eigenvalues ---    0.00347   0.00365   0.00397   0.00476   0.00778
     Eigenvalues ---    0.00851   0.00882   0.00943   0.01205   0.01490
     Eigenvalues ---    0.01634   0.01675   0.01827   0.01906   0.01988
     Eigenvalues ---    0.02113   0.02318   0.02328   0.02355   0.02423
     Eigenvalues ---    0.02508   0.02533   0.02588   0.02721   0.02729
     Eigenvalues ---    0.02755   0.02967   0.03235   0.03504   0.03613
     Eigenvalues ---    0.03885   0.04046   0.04295   0.04573   0.04604
     Eigenvalues ---    0.04684   0.04963   0.04984   0.05256   0.05284
     Eigenvalues ---    0.05364   0.05386   0.05418   0.05439   0.05511
     Eigenvalues ---    0.05534   0.05545   0.05594   0.05608   0.05637
     Eigenvalues ---    0.05895   0.06922   0.07572   0.08255   0.08542
     Eigenvalues ---    0.08664   0.08813   0.09315   0.09424   0.09498
     Eigenvalues ---    0.09718   0.11500   0.11827   0.12144   0.12494
     Eigenvalues ---    0.12752   0.12813   0.12893   0.13202   0.14237
     Eigenvalues ---    0.15151   0.15448   0.15600   0.15853   0.15972
     Eigenvalues ---    0.15983   0.15987   0.15995   0.15996   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16001   0.16003
     Eigenvalues ---    0.16005   0.16049   0.16128   0.16153   0.16201
     Eigenvalues ---    0.16298   0.16557   0.17481   0.18977   0.19655
     Eigenvalues ---    0.20585   0.21167   0.22066   0.22137   0.22665
     Eigenvalues ---    0.22753   0.22912   0.23369   0.23664   0.24053
     Eigenvalues ---    0.24257   0.24450   0.24757   0.25198   0.27590
     Eigenvalues ---    0.28270   0.28431   0.28520   0.28757   0.29039
     Eigenvalues ---    0.29449   0.30639   0.31778   0.32537   0.32644
     Eigenvalues ---    0.34895   0.36786   0.36928   0.37104   0.37172
     Eigenvalues ---    0.37201   0.37218   0.37220   0.37226   0.37227
     Eigenvalues ---    0.37228   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37231   0.37232
     Eigenvalues ---    0.37233   0.37233   0.37238   0.37249   0.37269
     Eigenvalues ---    0.37343   0.37598   0.38985   0.40650   0.42788
     Eigenvalues ---    0.43799   0.44772   0.47055   0.47245   0.47639
     Eigenvalues ---    0.47694   0.47884   0.49109   0.50620   0.51106
     Eigenvalues ---    0.52381   0.58486   0.59582   0.59892   0.61482
     Eigenvalues ---    0.68346   0.76460   0.81839  11.894501000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.00672270D-03 EMin= 2.35423677D-07
 Quartic linear search produced a step of -0.23958.
 Iteration  1 RMS(Cart)=  0.00841197 RMS(Int)=  0.02074050
 Iteration  2 RMS(Cart)=  0.00042703 RMS(Int)=  0.02062349
 Iteration  3 RMS(Cart)=  0.00042027 RMS(Int)=  0.02050833
 Iteration  4 RMS(Cart)=  0.00041369 RMS(Int)=  0.02039498
 Iteration  5 RMS(Cart)=  0.00040728 RMS(Int)=  0.02028338
 Iteration  6 RMS(Cart)=  0.00040104 RMS(Int)=  0.02017349
 Iteration  7 RMS(Cart)=  0.00039496 RMS(Int)=  0.02006526
 Iteration  8 RMS(Cart)=  0.00038904 RMS(Int)=  0.01995866
 Iteration  9 RMS(Cart)=  0.00038327 RMS(Int)=  0.01985364
 Iteration 10 RMS(Cart)=  0.00037764 RMS(Int)=  0.01975016
 Iteration 11 RMS(Cart)=  0.00037215 RMS(Int)=  0.01964818
 Iteration 12 RMS(Cart)=  0.00036679 RMS(Int)=  0.01954767
 Iteration 13 RMS(Cart)=  0.00036157 RMS(Int)=  0.01944859
 Iteration 14 RMS(Cart)=  0.00035647 RMS(Int)=  0.01935091
 Iteration 15 RMS(Cart)=  0.00035149 RMS(Int)=  0.01925459
 Iteration 16 RMS(Cart)=  0.00034663 RMS(Int)=  0.01915960
 Iteration 17 RMS(Cart)=  0.00034189 RMS(Int)=  0.01906591
 Iteration 18 RMS(Cart)=  0.00033725 RMS(Int)=  0.01897349
 Iteration 19 RMS(Cart)=  0.00033272 RMS(Int)=  0.01888231
 Iteration 20 RMS(Cart)=  0.00032829 RMS(Int)=  0.01879235
 Iteration 21 RMS(Cart)=  0.00032396 RMS(Int)=  0.01870357
 Iteration 22 RMS(Cart)=  0.00031973 RMS(Int)=  0.01861594
 Iteration 23 RMS(Cart)=  0.00031559 RMS(Int)=  0.01852946
 Iteration 24 RMS(Cart)=  0.00031154 RMS(Int)=  0.01844408
 Iteration 25 RMS(Cart)=  0.00030758 RMS(Int)=  0.01835979
 Iteration 26 RMS(Cart)=  0.00030371 RMS(Int)=  0.01827655
 Iteration 27 RMS(Cart)=  0.00029992 RMS(Int)=  0.01819436
 Iteration 28 RMS(Cart)=  0.00029620 RMS(Int)=  0.01811319
 Iteration 29 RMS(Cart)=  0.00029257 RMS(Int)=  0.01803301
 Iteration 30 RMS(Cart)=  0.00028901 RMS(Int)=  0.01795380
 Iteration 31 RMS(Cart)=  0.00028552 RMS(Int)=  0.01787555
 Iteration 32 RMS(Cart)=  0.00028210 RMS(Int)=  0.01779824
 Iteration 33 RMS(Cart)=  0.00027876 RMS(Int)=  0.01772184
 Iteration 34 RMS(Cart)=  0.00027548 RMS(Int)=  0.01764635
 Iteration 35 RMS(Cart)=  0.00027226 RMS(Int)=  0.01757173
 Iteration 36 RMS(Cart)=  0.00026911 RMS(Int)=  0.01749798
 Iteration 37 RMS(Cart)=  0.00026602 RMS(Int)=  0.01742507
 Iteration 38 RMS(Cart)=  0.00026299 RMS(Int)=  0.01735299
 Iteration 39 RMS(Cart)=  0.00026002 RMS(Int)=  0.01728173
 Iteration 40 RMS(Cart)=  0.00025710 RMS(Int)=  0.01721126
 Iteration 41 RMS(Cart)=  0.00025424 RMS(Int)=  0.01714158
 Iteration 42 RMS(Cart)=  0.00025143 RMS(Int)=  0.01707267
 Iteration 43 RMS(Cart)=  0.00024867 RMS(Int)=  0.01700452
 Iteration 44 RMS(Cart)=  0.00024598 RMS(Int)=  0.01693710
 Iteration 45 RMS(Cart)=  0.00024331 RMS(Int)=  0.01687041
 Iteration 46 RMS(Cart)=  0.00024072 RMS(Int)=  0.01680444
 Iteration 47 RMS(Cart)=  0.00023815 RMS(Int)=  0.01673916
 Iteration 48 RMS(Cart)=  0.00023565 RMS(Int)=  0.01667458
 Iteration 49 RMS(Cart)=  0.00023317 RMS(Int)=  0.01661067
 Iteration 50 RMS(Cart)=  0.00023076 RMS(Int)=  0.01654742
 Iteration 51 RMS(Cart)=  0.00022837 RMS(Int)=  0.01648483
 Iteration 52 RMS(Cart)=  0.00022603 RMS(Int)=  0.01642288
 Iteration 53 RMS(Cart)=  0.00022373 RMS(Int)=  0.01636156
 Iteration 54 RMS(Cart)=  0.00022147 RMS(Int)=  0.01630085
 Iteration 55 RMS(Cart)=  0.00021924 RMS(Int)=  0.01624076
 Iteration 56 RMS(Cart)=  0.00021707 RMS(Int)=  0.01618127
 Iteration 57 RMS(Cart)=  0.00021491 RMS(Int)=  0.01612236
 Iteration 58 RMS(Cart)=  0.00021281 RMS(Int)=  0.01606403
 Iteration 59 RMS(Cart)=  0.00021072 RMS(Int)=  0.01600627
 Iteration 60 RMS(Cart)=  0.00020869 RMS(Int)=  0.01594907
 Iteration 61 RMS(Cart)=  0.00020667 RMS(Int)=  0.01589242
 Iteration 62 RMS(Cart)=  0.00020470 RMS(Int)=  0.01583632
 Iteration 63 RMS(Cart)=  0.00020275 RMS(Int)=  0.01578074
 Iteration 64 RMS(Cart)=  0.00020084 RMS(Int)=  0.01572569
 Iteration 65 RMS(Cart)=  0.00019895 RMS(Int)=  0.01567116
 Iteration 66 RMS(Cart)=  0.00019711 RMS(Int)=  0.01561713
 Iteration 67 RMS(Cart)=  0.00019528 RMS(Int)=  0.01556361
 Iteration 68 RMS(Cart)=  0.00019349 RMS(Int)=  0.01551057
 Iteration 69 RMS(Cart)=  0.00019171 RMS(Int)=  0.01545802
 Iteration 70 RMS(Cart)=  0.00018998 RMS(Int)=  0.01540595
 Iteration 71 RMS(Cart)=  0.00018826 RMS(Int)=  0.01535435
 Iteration 72 RMS(Cart)=  0.00018657 RMS(Int)=  0.01530321
 Iteration 73 RMS(Cart)=  0.00018490 RMS(Int)=  0.01525252
 Iteration 74 RMS(Cart)=  0.00018327 RMS(Int)=  0.01520229
 Iteration 75 RMS(Cart)=  0.00018165 RMS(Int)=  0.01515249
 Iteration 76 RMS(Cart)=  0.00018007 RMS(Int)=  0.01510313
 Iteration 77 RMS(Cart)=  0.00017850 RMS(Int)=  0.01505421
 Iteration 78 RMS(Cart)=  0.00017696 RMS(Int)=  0.01500570
 Iteration 79 RMS(Cart)=  0.00017543 RMS(Int)=  0.01495761
 Iteration 80 RMS(Cart)=  0.00017394 RMS(Int)=  0.01490993
 Iteration 81 RMS(Cart)=  0.00017245 RMS(Int)=  0.01486266
 Iteration 82 RMS(Cart)=  0.00017101 RMS(Int)=  0.01481578
 Iteration 83 RMS(Cart)=  0.00016957 RMS(Int)=  0.01476930
 Iteration 84 RMS(Cart)=  0.00016815 RMS(Int)=  0.01472321
 Iteration 85 RMS(Cart)=  0.00016675 RMS(Int)=  0.01467750
 Iteration 86 RMS(Cart)=  0.00016538 RMS(Int)=  0.01463216
 Iteration 87 RMS(Cart)=  0.00016402 RMS(Int)=  0.01458720
 Iteration 88 RMS(Cart)=  0.00016269 RMS(Int)=  0.01454260
 Iteration 89 RMS(Cart)=  0.00016137 RMS(Int)=  0.01449837
 Iteration 90 RMS(Cart)=  0.00016006 RMS(Int)=  0.01445449
 Iteration 91 RMS(Cart)=  0.00015878 RMS(Int)=  0.01441097
 Iteration 92 RMS(Cart)=  0.00015751 RMS(Int)=  0.01436779
 Iteration 93 RMS(Cart)=  0.00015627 RMS(Int)=  0.01432495
 Iteration 94 RMS(Cart)=  0.00015503 RMS(Int)=  0.01428245
 Iteration 95 RMS(Cart)=  0.00015381 RMS(Int)=  0.01424029
 Iteration 96 RMS(Cart)=  0.00015262 RMS(Int)=  0.01419845
 Iteration 97 RMS(Cart)=  0.00015143 RMS(Int)=  0.01415694
 Iteration 98 RMS(Cart)=  0.00015026 RMS(Int)=  0.01411575
 Iteration 99 RMS(Cart)=  0.00014911 RMS(Int)=  0.01407488
 Iteration100 RMS(Cart)=  0.00014797 RMS(Int)=  0.01403431
 New curvilinear step not converged.
 ITry= 1 IFail=1 DXMaxC= 1.82D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00752013 RMS(Int)=  0.01848882
 Iteration  2 RMS(Cart)=  0.00223185 RMS(Int)=  0.01787901
 Iteration  3 RMS(Cart)=  0.00239525 RMS(Int)=  0.01722453
 Iteration  4 RMS(Cart)=  0.00260490 RMS(Int)=  0.01651272
 Iteration  5 RMS(Cart)=  0.00287637 RMS(Int)=  0.01572669
 Iteration  6 RMS(Cart)=  0.00323242 RMS(Int)=  0.01484329
 Iteration  7 RMS(Cart)=  0.00370749 RMS(Int)=  0.01382998
 Iteration  8 RMS(Cart)=  0.00435696 RMS(Int)=  0.01263905
 Iteration  9 RMS(Cart)=  0.00527311 RMS(Int)=  0.01119754
 Iteration 10 RMS(Cart)=  0.00662156 RMS(Int)=  0.00938721
 Iteration 11 RMS(Cart)=  0.00871992 RMS(Int)=  0.00700340
 Iteration 12 RMS(Cart)=  0.01211728 RMS(Int)=  0.00370331
 Iteration 13 RMS(Cart)=  0.01329154 RMS(Int)=  0.00058049
 Iteration 14 RMS(Cart)=  0.00021844 RMS(Int)=  0.00011536
 Iteration 15 RMS(Cart)=  0.00000701 RMS(Int)=  0.00011532
 New curvilinear step failed, DQL= 1.12D-08 SP=-1.74D-01.
 ITry= 2 IFail=1 DXMaxC= 4.07D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02981731 RMS(Int)=  0.00996092
 Iteration  2 RMS(Cart)=  0.03490720 RMS(Int)=  0.00200495
 Iteration  3 RMS(Cart)=  0.00161643 RMS(Int)=  0.00010375
 Iteration  4 RMS(Cart)=  0.00013212 RMS(Int)=  0.00009235
 New curvilinear step failed, DQL= 1.55D-07 SP=-1.61D-01.
 ITry= 3 IFail=1 DXMaxC= 3.60D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04489222 RMS(Int)=  0.00443339
 Iteration  2 RMS(Cart)=  0.01009616 RMS(Int)=  0.00078376
 Iteration  3 RMS(Cart)=  0.00256773 RMS(Int)=  0.00008190
 Iteration  4 RMS(Cart)=  0.00005076 RMS(Int)=  0.00007259
 Iteration  5 RMS(Cart)=  0.00000016 RMS(Int)=  0.00007259
 ITry= 4 IFail=0 DXMaxC= 3.12D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00110   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00072   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735   0.00033   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00093   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114   0.00120   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690  -0.00001   0.00000   0.00000   0.00000   3.25690
   X14       10.67113  -0.00019   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00048   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561   0.00017   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00114   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00128   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750  -0.00127   0.00000   0.00000   0.00000   6.28750
    R1        2.92522  -0.00222   0.00045  -0.01008  -0.00671   2.91851
    R2        2.07760  -0.00085   0.00065  -0.00432  -0.00230   2.07529
    R3        2.07629  -0.00041   0.00038  -0.00359  -0.00205   2.07424
    R4        2.07770  -0.00040  -0.00024  -0.00070  -0.00082   2.07688
    R5        2.93781  -0.00297  -0.00107  -0.00518  -0.00478   2.93303
    R6        2.07578   0.00025  -0.00009   0.00048   0.00025   2.07603
    R7        2.07190   0.00089  -0.00036   0.00448   0.00277   2.07467
    R8        2.87940   0.00054  -0.00056  -0.00157  -0.00177   2.87763
    R9        2.07010   0.00005   0.00013  -0.00059  -0.00029   2.06982
   R10        2.07783   0.00052  -0.00036   0.00291   0.00167   2.07950
   R11        2.50645   0.00781   0.00063   0.01566   0.01159   2.51804
   R12        2.42960  -0.00848   0.00114  -0.02162  -0.01399   2.41561
   R13        2.30865  -0.00667  -0.00298  -0.19051  -0.13641   2.17224
   R14        4.32068  -0.00106  -0.01926  -0.02633  -0.03774   4.28293
   R15        2.92737  -0.00075   0.00256  -0.01993  -0.01127   2.91610
   R16        2.07265  -0.00024   0.00009  -0.00026  -0.00009   2.07256
   R17        2.07028   0.00028  -0.00005   0.00152   0.00095   2.07124
   R18        2.07231   0.00137  -0.00047   0.00742   0.00472   2.07703
   R19        2.83614  -0.00095   0.00059  -0.00662  -0.00398   2.83216
   R20        2.06792   0.00055  -0.00035   0.00366   0.00221   2.07013
   R21        2.07631   0.00028  -0.00039   0.00363   0.00215   2.07846
   R22        2.61442  -0.00040   0.00010   0.00054   0.00053   2.61495
   R23        2.65168   0.00072  -0.00023   0.00213   0.00127   2.65294
   R24        2.65678   0.00053   0.00026   0.00040   0.00057   2.65735
   R25        2.04296  -0.00024   0.00031  -0.00287  -0.00170   2.04126
   R26        2.58114   0.00068  -0.00036   0.00235   0.00130   2.58244
   R27        1.91274   0.00003  -0.00002   0.00023   0.00014   1.91288
   R28        2.53924   0.00083  -0.00042   0.00366   0.00216   2.54140
   R29        2.03486  -0.00004  -0.00011   0.00021   0.00004   2.03490
   R30        3.89387   0.00076  -0.00043   0.01439   0.00970   3.90358
   R31        2.93403  -0.00099   0.00004  -0.00233  -0.00165   2.93238
   R32        2.07286   0.00008  -0.00006   0.00149   0.00097   2.07383
   R33        2.07107   0.00049  -0.00017   0.00198   0.00122   2.07228
   R34        2.07071  -0.00027   0.00002  -0.00077  -0.00047   2.07024
   R35        2.85238  -0.00154  -0.00071  -0.00024  -0.00093   2.85145
   R36        2.07538   0.00036  -0.00030   0.00327   0.00198   2.07736
   R37        2.07483   0.00035  -0.00024   0.00245   0.00147   2.07630
   R38        2.61481   0.00102  -0.00054   0.00643   0.00396   2.61877
   R39        2.65361  -0.00030  -0.00006  -0.00132  -0.00100   2.65261
   R40        2.65249   0.00059  -0.00059   0.00800   0.00497   2.65746
   R41        2.03687   0.00004   0.00021  -0.00077  -0.00032   2.03654
   R42        2.59190  -0.00062  -0.00017  -0.00129  -0.00110   2.59081
   R43        1.91468   0.00013   0.00006  -0.00010  -0.00001   1.91466
   R44        2.53715   0.00077   0.00001  -0.00006  -0.00003   2.53711
   R45        2.03837   0.00001  -0.00017   0.00105   0.00057   2.03894
   R46        3.89361   0.00051   0.00006   0.01641   0.01152   3.90513
   R47        1.86378  -0.00166   0.00402  -0.01529  -0.00675   1.85703
   R48        2.39193  -0.00873   0.00063   0.00164   0.00172   2.39365
   R49        3.70073  -0.00370  -0.00023  -0.01714  -0.01220   3.68853
   R50        2.06573   0.00108  -0.00019   0.00282   0.00185   2.06757
   R51        2.07635  -0.00009   0.00031  -0.00269  -0.00161   2.07474
   R52        2.07309  -0.00010   0.00050  -0.00211  -0.00104   2.07205
   R53        2.91487  -0.00095   0.00034   0.00414   0.00331   2.91818
   R54        2.06998   0.00143  -0.00049   0.00822   0.00526   2.07524
   R55        2.07934  -0.00071   0.00062  -0.00566  -0.00335   2.07600
   R56        2.95019  -0.00027   0.00132  -0.00500  -0.00213   2.94806
   R57        2.07430  -0.00037   0.00029  -0.00290  -0.00174   2.07256
   R58        2.06945   0.00017   0.00026  -0.00123  -0.00060   2.06885
   R59        2.86565  -0.00087   0.00029  -0.00334  -0.00198   2.86366
   R60        2.42559  -0.00697  -0.00051  -0.00388  -0.00317   2.42242
   R61        2.54833  -0.00075  -0.00179   0.01329   0.00751   2.55584
   R62        3.77264  -0.00392   0.00262  -0.03830  -0.02413   3.74852
   R63        1.97654  -0.01011   0.00316  -0.03558  -0.02174   1.95480
   R64        1.91278  -0.00011  -0.00005   0.00044   0.00026   1.91304
    A1        1.93918  -0.00050   0.00083  -0.00573  -0.00318   1.93600
    A2        1.93236  -0.00032  -0.00020  -0.00111  -0.00099   1.93137
    A3        1.94692  -0.00034   0.00039  -0.00165  -0.00068   1.94624
    A4        1.87555   0.00050  -0.00044   0.00154   0.00053   1.87608
    A5        1.88611   0.00031  -0.00052   0.00203   0.00092   1.88703
    A6        1.88101   0.00042  -0.00014   0.00542   0.00366   1.88467
    A7        2.00398  -0.00151  -0.00077  -0.00695  -0.00579   1.99819
    A8        1.89867   0.00014   0.00004   0.00081   0.00074   1.89941
    A9        1.92162   0.00069   0.00215  -0.00694  -0.00273   1.91890
   A10        1.87985   0.00047  -0.00172   0.01235   0.00697   1.88682
   A11        1.89144   0.00044   0.00025   0.00073   0.00078   1.89222
   A12        1.86281  -0.00016  -0.00001   0.00093   0.00062   1.86342
   A13        2.00988   0.00168  -0.00009  -0.00729  -0.00552   2.00436
   A14        1.94445  -0.00061   0.00023  -0.00703  -0.00462   1.93983
   A15        1.89366  -0.00087  -0.00073   0.00431   0.00236   1.89601
   A16        1.88603  -0.00044   0.00170  -0.00622  -0.00263   1.88340
   A17        1.85199  -0.00016  -0.00111   0.01260   0.00785   1.85984
   A18        1.87096   0.00035  -0.00010   0.00558   0.00377   1.87474
   A19        2.03502  -0.00104   0.00098  -0.01824  -0.01181   2.02321
   A20        2.12370  -0.00097  -0.00189   0.01880   0.01141   2.13511
   A21        2.12444   0.00200   0.00066  -0.00061   0.00021   2.12465
   A22        1.95814  -0.00005  -0.00029   0.00857   0.00554   1.96368
   A23        1.76272  -0.00346  -0.00066  -0.02950  -0.02159   1.74113
   A24        1.94215  -0.00080   0.00018  -0.00773  -0.00528   1.93687
   A25        1.92894  -0.00053   0.00058  -0.00974  -0.00626   1.92268
   A26        1.95471   0.00025   0.00022   0.00342   0.00258   1.95729
   A27        1.88084   0.00070  -0.00098   0.01226   0.00763   1.88847
   A28        1.88367   0.00035   0.00047   0.00237   0.00214   1.88581
   A29        1.87033   0.00010  -0.00054   0.00034  -0.00026   1.87008
   A30        1.95287  -0.00085   0.00144  -0.01760  -0.01080   1.94206
   A31        1.91300   0.00016   0.00142  -0.00063   0.00098   1.91398
   A32        1.92050   0.00019  -0.00031  -0.00380  -0.00300   1.91750
   A33        1.88602   0.00034   0.00026   0.00550   0.00408   1.89010
   A34        1.93107   0.00024  -0.00155   0.00834   0.00422   1.93529
   A35        1.85756  -0.00003  -0.00138   0.00971   0.00541   1.86297
   A36        2.30995  -0.00104   0.00186  -0.01082  -0.00570   2.30425
   A37        2.13662   0.00077  -0.00148   0.00675   0.00324   2.13986
   A38        1.83530   0.00027  -0.00038   0.00363   0.00214   1.83743
   A39        1.90729   0.00007   0.00014  -0.00200  -0.00127   1.90602
   A40        2.25323   0.00003  -0.00037   0.00365   0.00217   2.25541
   A41        2.12213  -0.00008   0.00019  -0.00120  -0.00066   2.12147
   A42        1.90219  -0.00012   0.00034  -0.00302  -0.00177   1.90042
   A43        2.18778   0.00003  -0.00028   0.00169   0.00088   2.18866
   A44        2.19321   0.00008  -0.00006   0.00129   0.00083   2.19404
   A45        1.91357  -0.00028   0.00009   0.00041   0.00039   1.91396
   A46        2.16699   0.00014   0.00000   0.00002  -0.00001   2.16698
   A47        2.20231   0.00016  -0.00011  -0.00010  -0.00021   2.20210
   A48        1.86643   0.00007  -0.00020   0.00095   0.00044   1.86686
   A49        2.17598  -0.00183   0.00048  -0.00206  -0.00091   2.17507
   A50        2.24076   0.00177  -0.00029   0.00110   0.00046   2.24122
   A51        1.94176  -0.00031   0.00047  -0.00541  -0.00329   1.93847
   A52        1.94389  -0.00001   0.00009   0.00229   0.00171   1.94560
   A53        1.92336  -0.00033   0.00003  -0.00109  -0.00074   1.92262
   A54        1.89463   0.00021  -0.00028   0.00262   0.00157   1.89620
   A55        1.88104   0.00034  -0.00035   0.00177   0.00086   1.88190
   A56        1.87682   0.00013   0.00001   0.00004   0.00000   1.87681
   A57        1.96580  -0.00027  -0.00079   0.00758   0.00441   1.97021
   A58        1.90649  -0.00024   0.00121  -0.00730  -0.00386   1.90263
   A59        1.90945   0.00036   0.00044  -0.00014   0.00036   1.90981
   A60        1.91425   0.00004  -0.00013  -0.00183  -0.00138   1.91288
   A61        1.90956   0.00008  -0.00052   0.00177   0.00074   1.91030
   A62        1.85499   0.00005  -0.00018  -0.00055  -0.00058   1.85441
   A63        2.29290  -0.00051  -0.00009   0.00675   0.00459   2.29749
   A64        2.16541   0.00001  -0.00083  -0.00264  -0.00267   2.16274
   A65        1.82416   0.00051   0.00098  -0.00401  -0.00179   1.82237
   A66        1.91960  -0.00068  -0.00052  -0.00024  -0.00069   1.91891
   A67        2.23915   0.00022   0.00060  -0.00407  -0.00224   2.23690
   A68        2.12434   0.00046  -0.00006   0.00410   0.00282   2.12716
   A69        1.90736  -0.00009  -0.00110   0.00617   0.00321   1.91057
   A70        2.18878   0.00005   0.00065  -0.00432  -0.00237   2.18642
   A71        2.18703   0.00004   0.00043  -0.00182  -0.00083   2.18619
   A72        1.91020   0.00041   0.00051  -0.00086  -0.00010   1.91010
   A73        2.17527  -0.00023  -0.00058   0.00312   0.00160   2.17688
   A74        2.19761  -0.00018   0.00008  -0.00220  -0.00147   2.19614
   A75        1.86338  -0.00016   0.00003  -0.00090  -0.00058   1.86279
   A76        2.16427  -0.00083   0.00102  -0.00005   0.00100   2.16527
   A77        2.21620   0.00114  -0.00027  -0.00012  -0.00038   2.21582
   A78        1.70721   0.00088  -0.00264   0.00373  -0.00029   1.70692
   A79        1.96723  -0.00565  -0.00837   0.03506   0.01627   1.98350
   A80        1.90168   0.00163  -0.00121   0.01112   0.00686   1.90854
   A81        2.08395   0.00092   0.00359  -0.02243  -0.01255   2.07140
   A82        2.83337  -0.00082  -0.00288   0.01892   0.01025   2.84362
   A83        1.89402  -0.00011  -0.00097   0.00392   0.00173   1.89575
   A84        1.87511   0.00010   0.00147  -0.00439  -0.00160   1.87351
   A85        1.95693  -0.00018   0.00034  -0.00863  -0.00576   1.95116
   A86        1.87196   0.00014   0.00004   0.00386   0.00281   1.87477
   A87        1.94055  -0.00021   0.00069  -0.00913  -0.00572   1.93483
   A88        1.92209   0.00027  -0.00155   0.01496   0.00894   1.93103
   A89        1.91617   0.00016  -0.00192   0.01537   0.00877   1.92495
   A90        1.91379  -0.00033  -0.00004   0.00350   0.00241   1.91619
   A91        1.99155   0.00037   0.00399  -0.03772  -0.02229   1.96925
   A92        1.86383   0.00011  -0.00019  -0.00045  -0.00054   1.86329
   A93        1.88079  -0.00039  -0.00075   0.00964   0.00600   1.88679
   A94        1.89317   0.00006  -0.00135   0.01187   0.00689   1.90006
   A95        1.91657   0.00070   0.00305  -0.02256  -0.01284   1.90374
   A96        1.91090  -0.00080  -0.00228   0.02650   0.01624   1.92714
   A97        1.92219   0.00077  -0.00098  -0.00237  -0.00251   1.91968
   A98        1.88916   0.00006  -0.00075   0.00285   0.00133   1.89049
   A99        1.92580  -0.00030   0.00164  -0.00851  -0.00443   1.92137
   A100       1.89877  -0.00046  -0.00078   0.00480   0.00248   1.90125
   A101       2.11883  -0.00015  -0.00156   0.01979   0.01226   2.13109
   A102       2.08415   0.00358   0.00176  -0.01461  -0.00848   2.07567
   A103       2.07841  -0.00352  -0.00038  -0.00597  -0.00457   2.07384
   A104       3.13347  -0.00946  -0.00015   0.00888   0.00611   3.13958
   A105       2.06986  -0.00029  -0.00238   0.01579   0.00862   2.07849
   A106       2.10844   0.00122   0.00102   0.00216   0.00249   2.11093
   A107       2.09436  -0.00115   0.00162  -0.02217  -0.01395   2.08041
   A108       1.76762  -0.00121   0.00072  -0.01054  -0.00665   1.76097
   A109       1.90649   0.00400   0.00457  -0.00483   0.00135   1.90784
   A110       1.95708  -0.00181  -0.00097   0.01929   0.01237   1.96945
   A111       2.16699  -0.00012   0.00002   0.00218   0.00143   2.16842
   A112       1.96415   0.00495   0.00114   0.01749   0.01338   1.97753
   A113       1.70675  -0.00586  -0.00551  -0.01955  -0.01907   1.68768
    D1       -0.99102   0.00009   0.01116  -0.05526  -0.02762  -1.01864
    D2        1.11645  -0.00021   0.00846  -0.04339  -0.02198   1.09447
    D3       -3.13110   0.00007   0.00970  -0.04571  -0.02234   3.12975
    D4       -3.07373  -0.00001   0.01130  -0.05273  -0.02559  -3.09932
    D5       -0.96626  -0.00030   0.00860  -0.04087  -0.01994  -0.98620
    D6        1.06938  -0.00003   0.00984  -0.04319  -0.02030   1.04907
    D7        1.11478  -0.00009   0.01134  -0.05774  -0.02909   1.08568
    D8       -3.06094  -0.00038   0.00865  -0.04587  -0.02345  -3.08439
    D9       -1.02530  -0.00010   0.00989  -0.04819  -0.02381  -1.04911
   D10       -1.20803  -0.00047  -0.00116  -0.00951  -0.00771  -1.21574
   D11        0.94759  -0.00025   0.00127  -0.02942  -0.01925   0.92834
   D12        3.00323  -0.00072   0.00083  -0.02403  -0.01588   2.98735
   D13        2.95738  -0.00001   0.00054  -0.01509  -0.00997   2.94741
   D14       -1.17018   0.00021   0.00297  -0.03499  -0.02151  -1.19170
   D15        0.88546  -0.00026   0.00253  -0.02961  -0.01815   0.86731
   D16        0.94822  -0.00029   0.00131  -0.02292  -0.01472   0.93349
   D17        3.10384  -0.00007   0.00374  -0.04283  -0.02626   3.07757
   D18       -1.12371  -0.00054   0.00330  -0.03744  -0.02290  -1.14660
   D19       -0.79595  -0.00060  -0.00533  -0.04245  -0.03496  -0.83091
   D20        2.35268   0.00094   0.00467  -0.03550  -0.02021   2.33246
   D21       -2.98220  -0.00067  -0.00696  -0.02279  -0.02280  -3.00500
   D22        0.16643   0.00088   0.00305  -0.01584  -0.00805   0.15837
   D23        1.29904  -0.00079  -0.00709  -0.03250  -0.02978   1.26926
   D24       -1.83552   0.00075   0.00291  -0.02555  -0.01504  -1.85055
   D25       -3.12867   0.00212   0.00743  -0.00202   0.00590  -3.12277
   D26        0.00589   0.00056  -0.00265  -0.00889  -0.00870  -0.00282
   D27        3.08777  -0.00311  -0.01529  -0.02191  -0.03067   3.05710
   D28       -0.04643  -0.00147  -0.00478  -0.01454  -0.01503  -0.06145
   D29       -0.42467   0.00258   0.02339   0.00093   0.02425  -0.40042
   D30        0.32937   0.00272   0.01546   0.06236   0.05857   0.38794
   D31       -1.02325  -0.00002   0.00096  -0.03784  -0.02550  -1.04875
   D32        1.06863  -0.00003   0.00318  -0.04265  -0.02664   1.04199
   D33        3.10565   0.00014   0.00216  -0.03346  -0.02126   3.08439
   D34       -3.11229  -0.00003   0.00169  -0.04175  -0.02752  -3.13982
   D35       -1.02041  -0.00004   0.00391  -0.04656  -0.02867  -1.04908
   D36        1.01661   0.00013   0.00289  -0.03737  -0.02329   0.99332
   D37        1.08686   0.00004   0.00184  -0.03786  -0.02468   1.06219
   D38       -3.10445   0.00002   0.00406  -0.04267  -0.02582  -3.13027
   D39       -1.06742   0.00019   0.00304  -0.03347  -0.02044  -1.08786
   D40        2.08763  -0.00037   0.00562  -0.02140  -0.00935   2.07828
   D41       -0.99017  -0.00032   0.00561  -0.01104  -0.00212  -0.99229
   D42       -0.02000  -0.00027   0.00278  -0.01336  -0.00657  -0.02657
   D43       -3.09780  -0.00022   0.00276  -0.00301   0.00065  -3.09714
   D44       -2.04724  -0.00056   0.00512  -0.03278  -0.01782  -2.06507
   D45        1.15815  -0.00050   0.00511  -0.02243  -0.01060   1.14754
   D46       -3.08327   0.00061   0.00044   0.02102   0.01515  -3.06812
   D47        0.09339  -0.00003   0.00171   0.00613   0.00598   0.09937
   D48        0.00254   0.00059   0.00041   0.01216   0.00893   0.01147
   D49       -3.10398  -0.00006   0.00168  -0.00273  -0.00024  -3.10423
   D50        3.09181  -0.00036   0.00031  -0.01717  -0.01173   3.08008
   D51       -0.04570  -0.00019  -0.00047  -0.00520  -0.00413  -0.04983
   D52       -0.00094  -0.00027   0.00021  -0.00871  -0.00590  -0.00684
   D53       -3.13846  -0.00010  -0.00057   0.00325   0.00171  -3.13675
   D54       -0.00324  -0.00070  -0.00088  -0.01130  -0.00880  -0.01204
   D55       -3.13858  -0.00090  -0.00057  -0.00989  -0.00752   3.13709
   D56        3.10640  -0.00011  -0.00206   0.00238  -0.00039   3.10601
   D57       -0.02893  -0.00031  -0.00175   0.00380   0.00089  -0.02805
   D58       -0.00107  -0.00017  -0.00078   0.00192   0.00056  -0.00051
   D59        3.11514   0.00032  -0.00147   0.01510   0.00911   3.12425
   D60        3.13643  -0.00034   0.00000  -0.01009  -0.00707   3.12935
   D61       -0.03055   0.00015  -0.00069   0.00309   0.00148  -0.02907
   D62        0.00262   0.00053   0.00101   0.00565   0.00498   0.00759
   D63        3.13764   0.00072   0.00069   0.00415   0.00363   3.14127
   D64       -3.11295   0.00002   0.00172  -0.00787  -0.00379  -3.11675
   D65        0.02207   0.00021   0.00140  -0.00936  -0.00514   0.01693
   D66        2.91985  -0.00067  -0.00228  -0.00485  -0.00570   2.91415
   D67        0.60676  -0.00210  -0.00558   0.00227  -0.00387   0.60289
   D68       -1.26544   0.00360  -0.00098   0.01856   0.01199  -1.25345
   D69       -0.21411  -0.00090  -0.00191  -0.00312  -0.00414  -0.21825
   D70       -2.52719  -0.00233  -0.00521   0.00400  -0.00231  -2.52950
   D71        1.88379   0.00337  -0.00060   0.02029   0.01355   1.89734
   D72       -0.83588  -0.00069   0.01913  -0.08459  -0.04010  -0.87598
   D73       -2.96748  -0.00039   0.01896  -0.08216  -0.03856  -3.00603
   D74        1.29184  -0.00051   0.01824  -0.07732  -0.03591   1.25593
   D75        1.28050  -0.00065   0.01915  -0.08341  -0.03920   1.24129
   D76       -0.85110  -0.00035   0.01899  -0.08098  -0.03766  -0.88876
   D77       -2.87497  -0.00047   0.01827  -0.07614  -0.03501  -2.90998
   D78       -2.92124  -0.00071   0.01924  -0.08261  -0.03860  -2.95983
   D79        1.23035  -0.00041   0.01908  -0.08018  -0.03705   1.19330
   D80       -0.79352  -0.00053   0.01836  -0.07534  -0.03440  -0.82792
   D81       -0.60089   0.00023   0.00148  -0.01503  -0.00905  -0.60994
   D82        2.49362   0.00067   0.00372  -0.01192  -0.00464   2.48899
   D83        1.52632  -0.00024   0.00240  -0.02053  -0.01197   1.51434
   D84       -1.66236   0.00020   0.00464  -0.01741  -0.00756  -1.66992
   D85       -2.72855  -0.00011   0.00181  -0.02122  -0.01303  -2.74158
   D86        0.36596   0.00033   0.00405  -0.01810  -0.00862   0.35734
   D87        3.08972   0.00051  -0.00271   0.01375   0.00691   3.09662
   D88       -0.06711  -0.00001   0.00097  -0.00162  -0.00016  -0.06727
   D89       -0.01160   0.00014  -0.00460   0.01112   0.00318  -0.00842
   D90        3.11477  -0.00038  -0.00092  -0.00426  -0.00389   3.11088
   D91       -3.09800  -0.00042   0.00209  -0.00915  -0.00429  -3.10228
   D92        0.03791  -0.00020   0.00002  -0.00303  -0.00208   0.03582
   D93        0.00711  -0.00010   0.00381  -0.00648  -0.00072   0.00639
   D94       -3.14017   0.00012   0.00174  -0.00036   0.00148  -3.13869
   D95        0.01199  -0.00013   0.00373  -0.01179  -0.00451   0.00748
   D96       -2.84944  -0.00089   0.00105  -0.00801  -0.00454  -2.85398
   D97       -3.11555   0.00035   0.00034   0.00248   0.00208  -3.11347
   D98        0.30621  -0.00041  -0.00234   0.00625   0.00205   0.30826
   D99        0.00010   0.00003  -0.00164  -0.00064  -0.00209  -0.00199
   D100       3.12683   0.00015  -0.00120   0.00357   0.00130   3.12813
   D101      -3.13581  -0.00019   0.00043  -0.00674  -0.00429  -3.14010
   D102      -0.00908  -0.00008   0.00087  -0.00253  -0.00090  -0.00998
   D103      -0.00724   0.00005  -0.00124   0.00745   0.00397  -0.00327
   D104       2.84331   0.00042   0.00181   0.00353   0.00429   2.84760
   D105      -3.13373  -0.00006  -0.00168   0.00312   0.00050  -3.13323
   D106      -0.28319   0.00030   0.00137  -0.00080   0.00082  -0.28236
   D107       0.88924  -0.00066   0.00189  -0.00239   0.00013   0.88937
   D108       3.03197   0.00367   0.00896  -0.01747  -0.00325   3.02872
   D109      -1.20364  -0.00013   0.00207  -0.02710  -0.01686  -1.22050
   D110      -1.91453  -0.00127  -0.00145   0.00228   0.00006  -1.91447
   D111       0.22820   0.00306   0.00561  -0.01279  -0.00333   0.22487
   D112       2.27578  -0.00074  -0.00128  -0.02242  -0.01693   2.25884
   D113      -0.36275  -0.00241  -0.01068  -0.05089  -0.04655  -0.40930
   D114       1.63374  -0.00202  -0.01602  -0.02438  -0.03319   1.60054
   D115       0.68219  -0.00138  -0.01436   0.05293   0.02278   0.70497
   D116      -1.36577   0.00394  -0.00358   0.00868   0.00250  -1.36326
   D117      -2.45612  -0.00122   0.00669  -0.04996  -0.02825  -2.48436
   D118       1.74756  -0.00328   0.00111  -0.03182  -0.02111   1.72645
   D119      -0.41803  -0.00460   0.00451  -0.03915  -0.02283  -0.44087
   D120      -0.58098  -0.00206  -0.00100  -0.02221  -0.01657  -0.59755
   D121      -2.66048  -0.00412  -0.00659  -0.00407  -0.00944  -2.66992
   D122       1.45711  -0.00544  -0.00318  -0.01140  -0.01116   1.44595
   D123       3.08623   0.00026  -0.00171   0.00147  -0.00068   3.08555
   D124       1.04367   0.00022  -0.00034  -0.00902  -0.00663   1.03704
   D125      -1.08378   0.00013  -0.00136  -0.00070  -0.00189  -1.08567
   D126      -1.07311  -0.00015  -0.00222  -0.00613  -0.00653  -1.07964
   D127      -3.11566  -0.00019  -0.00085  -0.01662  -0.01249  -3.12815
   D128       1.04007  -0.00028  -0.00187  -0.00829  -0.00775   1.03232
   D129       0.99934   0.00006  -0.00273   0.00253  -0.00091   0.99843
   D130      -1.04322   0.00003  -0.00136  -0.00796  -0.00686  -1.05008
   D131       3.11251  -0.00006  -0.00238   0.00037  -0.00212   3.11039
   D132      -0.96361  -0.00071   0.00824  -0.03494  -0.01622  -0.97983
   D133      -3.03551  -0.00072   0.00872  -0.04089  -0.01982  -3.05533
   D134       1.16058  -0.00012   0.01166  -0.06183  -0.03154   1.12904
   D135       1.16909  -0.00054   0.00786  -0.03313  -0.01538   1.15371
   D136      -0.90281  -0.00055   0.00834  -0.03909  -0.01898  -0.92180
   D137      -2.98991   0.00004   0.01128  -0.06003  -0.03070  -3.02061
   D138      -3.10237  -0.00058   0.00656  -0.02256  -0.00927  -3.11164
   D139       1.10891  -0.00059   0.00704  -0.02852  -0.01287   1.09604
   D140      -0.97818   0.00001   0.00998  -0.04946  -0.02460  -1.00278
   D141       1.38764  -0.00283  -0.00382   0.01996   0.01016   1.39779
   D142      -1.68900  -0.00113  -0.00071   0.03434   0.02333  -1.66567
   D143      -2.77685  -0.00165   0.00044  -0.01542  -0.01031  -2.78716
   D144       0.42970   0.00005   0.00354  -0.00103   0.00286   0.43256
   D145      -0.70681  -0.00203   0.00002  -0.01404  -0.00981  -0.71661
   D146       2.49974  -0.00033   0.00313   0.00035   0.00337   2.50311
   D147       2.48332  -0.00641   0.00082  -0.04499  -0.03070   2.45262
   D148      -0.72302  -0.00785  -0.00218  -0.05965  -0.04401  -0.76703
   D149       2.89400  -0.00182   0.01363  -0.05345  -0.02371   2.87028
   D150      -0.09220  -0.00006   0.01155  -0.02056  -0.00278  -0.09498
   D151      -0.18416  -0.00028   0.01672  -0.04038  -0.01161  -0.19577
   D152       3.11283   0.00148   0.01464  -0.00749   0.00932   3.12215
   D153       2.74316  -0.00466   0.00038  -0.05365  -0.03728   2.70588
   D154      -1.56060  -0.00422   0.00138  -0.04380  -0.02918  -1.58978
   D155       0.74488  -0.00560  -0.00168  -0.04471  -0.03309   0.71179
         Item               Value     Threshold  Converged?
 Maximum Force            0.010113     0.000450     NO 
 RMS     Force            0.001875     0.000300     NO 
 Maximum Displacement     0.312176     0.001800     NO 
 RMS     Displacement     0.057499     0.001200     NO 
 Predicted change in Energy=-2.876601D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.307044    0.841560    0.904016
      2          6           0       -4.785077    0.989408   -0.557089
      3          6           0       -4.726039   -0.319643   -1.388890
      4          6           0       -3.320906   -0.806869   -1.716089
      5          8           0       -2.481645    0.112380   -2.191641
      6          8           0       -2.968828   -2.026903   -1.569189
      7          6           0       -1.337406    5.064876    1.464871
      8          6           0       -1.262292    4.580644    0.001607
      9          6           0       -0.381467    3.374993   -0.127603
     10          6           0       -0.634581    2.084777   -0.558993
     11          7           0        0.959127    3.369395    0.289107
     12          6           0        1.471050    2.114276    0.115556
     13          7           0        0.524509    1.305939   -0.393633
     14          6           0        5.860219    0.997118    1.678020
     15          6           0        6.097793   -0.166432    0.679209
     16          6           0        4.850658   -0.555426   -0.075898
     17          6           0        3.517641   -0.586127    0.301656
     18          7           0        4.840689   -0.942584   -1.425113
     19          6           0        3.550487   -1.181904   -1.822274
     20          7           0        2.718593   -0.970079   -0.789991
     21          1           0       -4.902272    0.088187    1.437095
     22          1           0       -4.415238    1.790603    1.444784
     23          1           0       -3.251105    0.540948    0.954105
     24          1           0       -5.823987    1.346564   -0.555811
     25          1           0       -4.187938    1.754073   -1.070930
     26          1           0       -5.255446   -1.133806   -0.882383
     27          1           0       -5.230458   -0.147523   -2.351634
     28          1           0       -1.744991    4.282742    2.116793
     29          1           0       -1.986648    5.944851    1.538728
     30          1           0       -0.352242    5.355249    1.856271
     31          1           0       -2.264739    4.313428   -0.350155
     32          1           0       -0.906984    5.396835   -0.644390
     33          1           0       -1.536497    1.672181   -0.986916
     34          1           0        1.459183    4.164441    0.666605
     35          1           0        2.486996    1.838928    0.342670
     36          1           0        5.347967    1.836632    1.191036
     37          1           0        5.261826    0.672388    2.537683
     38          1           0        6.817430    1.365903    2.062616
     39          1           0        6.482801   -1.037176    1.228770
     40          1           0        6.883341    0.118910   -0.034024
     41          1           0        3.095249   -0.379766    1.271408
     42          1           0        5.659825   -1.028696   -2.015170
     43          1           0        3.259245   -1.482447   -2.816764
     44          8           0       -0.416485   -1.059632   -2.458159
     45          1           0       -0.874420   -1.928645   -2.429718
     46          1           0       -1.446016   -0.322034   -2.436812
     47          6           0       -2.718498   -1.496698    3.450826
     48          1           0       -3.131453   -1.384313    2.443890
     49          1           0       -3.129609   -2.411140    3.898236
     50          1           0       -3.076960   -0.649536    4.047561
     51          6           0       -1.174882   -1.537728    3.436139
     52          1           0       -0.785613   -1.593306    4.461499
     53          1           0       -0.782295   -0.609891    2.998135
     54          6           0       -0.609229   -2.751868    2.636361
     55          1           0       -1.023269   -3.678758    3.051458
     56          1           0        0.481266   -2.792483    2.724315
     57          6           0       -0.980101   -2.625979    1.172462
     58          8           0       -0.331345   -1.867423    0.368129
     59          7           0       -2.083137   -3.264450    0.719805
     60          1           0       -2.478201   -2.996592   -0.197927
     61          1           0       -2.610066   -3.884143    1.322427
     62         30           0        0.672244   -0.696380   -0.879370
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1750104      0.1048286      0.0893820
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2950.3581612493 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19623 LenP2D=   73588.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.62D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999980   -0.003575   -0.000029    0.005185 Ang=  -0.72 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.47325886     A.U. after   12 cycles
            NFock= 12  Conv=0.50D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19623 LenP2D=   73588.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000662148    0.000372711   -0.001081339
      3        6          -0.000130502    0.000339376    0.000586236
      4        6           0.000068250   -0.002612965    0.000197233
      5        8          -0.009210849    0.007127815    0.001146751
      6        8          -0.003484386    0.003807827    0.000883500
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000488954   -0.000331198   -0.001449578
      9        6          -0.000261844   -0.000430692   -0.001354269
     10        6           0.000395643    0.000249558    0.001148360
     11        7          -0.000792069   -0.000327001   -0.000169539
     12        6          -0.000395154   -0.000137574   -0.000653222
     13        7           0.001837906    0.000293780    0.000228635
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000208389   -0.000806526    0.000330729
     16        6          -0.000981707    0.000738222   -0.000320493
     17        6          -0.000163256   -0.001005965    0.000535668
     18        7           0.000990965   -0.000464394   -0.000713444
     19        6           0.000768249   -0.000247540    0.000962730
     20        7           0.000256622    0.001329605    0.000433233
     21        1           0.000132770   -0.000141818   -0.000060189
     22        1           0.000321435    0.000222523   -0.000008927
     23        1          -0.000226988    0.000219853   -0.000110553
     24        1          -0.000081041   -0.000396575   -0.000359942
     25        1          -0.000370005    0.000007423   -0.000325952
     26        1          -0.000386375   -0.000147810    0.000137799
     27        1           0.000209378   -0.000181281    0.000363697
     28        1           0.000203008    0.000384809    0.000095013
     29        1          -0.000154268   -0.000184128    0.000644813
     30        1          -0.000385757    0.000078176   -0.000165724
     31        1           0.000541985    0.000382534   -0.000487391
     32        1           0.000016018   -0.000614171    0.000054560
     33        1           0.000120935    0.000087737   -0.000144778
     34        1           0.000026838   -0.000012110   -0.000197218
     35        1          -0.000041163    0.000028866   -0.000135426
     36        1           0.000576785    0.000086885    0.000027515
     37        1          -0.000608856    0.000007188   -0.000389195
     38        1          -0.000032833   -0.000761118    0.000403164
     39        1           0.000485682    0.000270844   -0.000222368
     40        1          -0.000648930    0.000353269   -0.000430665
     41        1          -0.000317961   -0.000190692    0.000100647
     42        1           0.000102773   -0.000076977   -0.000134847
     43        1           0.000180517    0.000183281    0.000143937
     44        8           0.004742338    0.002298938    0.002029789
     45        1           0.003544047   -0.002494715   -0.002565553
     46        1           0.004487516   -0.005667360   -0.001435809
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000280137   -0.000486312    0.000122068
     49        1          -0.000541569   -0.000362433   -0.000157118
     50        1           0.000241680    0.000077193    0.000462874
     51        6          -0.000096012    0.000586622   -0.001013077
     52        1          -0.000842484   -0.000815582   -0.000408921
     53        1           0.000387088    0.000337970    0.000144180
     54        6           0.000203166   -0.000578177   -0.000126058
     55        1           0.000745351   -0.000527109    0.000123018
     56        1           0.000443036    0.000415463   -0.000086264
     57        6          -0.010244987   -0.003880752   -0.009660002
     58        8           0.006448637    0.000484671    0.012471932
     59        7           0.003639111    0.001998846    0.004562056
     60        1           0.001439614   -0.000789438   -0.002983466
     61        1           0.000379332    0.000338468    0.000671828
     62       30          -0.003138910   -0.001087387   -0.005177737
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012471932 RMS     0.002094628

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010659462 RMS     0.001172931
 Search for a local minimum.
 Step number  36 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   34   35   36
 DE= -1.08D-03 DEPred=-2.88D-03 R= 3.75D-01
 Trust test= 3.75D-01 RLast= 2.89D-01 DXMaxT set to 3.00D+00
 ITU=  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00000   0.00151   0.00235   0.00264   0.00290
     Eigenvalues ---    0.00347   0.00370   0.00405   0.00504   0.00795
     Eigenvalues ---    0.00872   0.00883   0.00985   0.01212   0.01502
     Eigenvalues ---    0.01637   0.01683   0.01847   0.01864   0.01992
     Eigenvalues ---    0.02177   0.02327   0.02330   0.02355   0.02427
     Eigenvalues ---    0.02502   0.02535   0.02594   0.02720   0.02723
     Eigenvalues ---    0.02844   0.03016   0.03238   0.03517   0.03666
     Eigenvalues ---    0.03962   0.04040   0.04324   0.04613   0.04663
     Eigenvalues ---    0.04876   0.04973   0.05155   0.05311   0.05369
     Eigenvalues ---    0.05381   0.05431   0.05444   0.05496   0.05522
     Eigenvalues ---    0.05558   0.05576   0.05606   0.05645   0.05895
     Eigenvalues ---    0.06868   0.07059   0.07823   0.08331   0.08573
     Eigenvalues ---    0.08714   0.08813   0.09215   0.09456   0.09630
     Eigenvalues ---    0.10041   0.11475   0.11979   0.12015   0.12460
     Eigenvalues ---    0.12712   0.12753   0.12891   0.13148   0.14216
     Eigenvalues ---    0.14905   0.15491   0.15617   0.15843   0.15968
     Eigenvalues ---    0.15979   0.15990   0.15995   0.15996   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16003   0.16005
     Eigenvalues ---    0.16011   0.16044   0.16122   0.16171   0.16186
     Eigenvalues ---    0.16349   0.16511   0.17582   0.18575   0.20092
     Eigenvalues ---    0.20685   0.21479   0.22038   0.22205   0.22741
     Eigenvalues ---    0.22916   0.22953   0.23455   0.23765   0.24064
     Eigenvalues ---    0.24375   0.24498   0.24753   0.25999   0.27550
     Eigenvalues ---    0.28269   0.28424   0.28558   0.29028   0.29198
     Eigenvalues ---    0.29445   0.30549   0.32373   0.32557   0.33510
     Eigenvalues ---    0.34812   0.36832   0.36913   0.37091   0.37178
     Eigenvalues ---    0.37197   0.37217   0.37223   0.37225   0.37227
     Eigenvalues ---    0.37228   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37231   0.37231   0.37232
     Eigenvalues ---    0.37233   0.37235   0.37243   0.37268   0.37279
     Eigenvalues ---    0.37420   0.37591   0.38779   0.40387   0.41535
     Eigenvalues ---    0.43716   0.43963   0.47048   0.47212   0.47657
     Eigenvalues ---    0.47695   0.47838   0.49453   0.50593   0.51030
     Eigenvalues ---    0.51530   0.58476   0.59568   0.59926   0.61484
     Eigenvalues ---    0.67677   0.75980   0.80910  11.818881000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.29050639D-03 EMin= 1.69781802D-08
 Quartic linear search produced a step of -0.32420.
 Iteration  1 RMS(Cart)=  0.04094817 RMS(Int)=  0.00169374
 Iteration  2 RMS(Cart)=  0.00186208 RMS(Int)=  0.00006748
 Iteration  3 RMS(Cart)=  0.00000583 RMS(Int)=  0.00006721
 Iteration  4 RMS(Cart)=  0.00000049 RMS(Int)=  0.00006721
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00017   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00111   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735  -0.00117   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00085   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114  -0.00053   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690  -0.00242   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00052   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936  -0.00057   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561   0.00091   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00048   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00266   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750  -0.00084   0.00000   0.00000   0.00000   6.28750
    R1        2.91851   0.00107   0.00218  -0.00494  -0.00272   2.91579
    R2        2.07529   0.00000   0.00075  -0.00284  -0.00213   2.07316
    R3        2.07424   0.00014   0.00066  -0.00198  -0.00132   2.07293
    R4        2.07688  -0.00029   0.00027  -0.00024   0.00004   2.07692
    R5        2.93303  -0.00114   0.00155  -0.00808  -0.00653   2.92650
    R6        2.07603  -0.00004  -0.00008  -0.00022  -0.00030   2.07573
    R7        2.07467  -0.00008  -0.00090   0.00150   0.00060   2.07527
    R8        2.87763  -0.00018   0.00057  -0.00177  -0.00118   2.87646
    R9        2.06982   0.00037   0.00009   0.00025   0.00035   2.07016
   R10        2.07950  -0.00045  -0.00054   0.00109   0.00054   2.08005
   R11        2.51804   0.00033  -0.00376   0.00027  -0.00343   2.51461
   R12        2.41561  -0.00250   0.00454  -0.01015  -0.00567   2.40994
   R13        2.17224   0.01066   0.04422   0.05131   0.09563   2.26787
   R14        4.28293   0.00397   0.01224   0.14362   0.15578   4.43871
   R15        2.91610   0.00320   0.00365  -0.00248   0.00115   2.91726
   R16        2.07256  -0.00032   0.00003   0.00006   0.00008   2.07264
   R17        2.07124  -0.00002  -0.00031   0.00059   0.00030   2.07153
   R18        2.07703  -0.00039  -0.00153   0.00244   0.00090   2.07793
   R19        2.83216   0.00037   0.00129  -0.00064   0.00063   2.83279
   R20        2.07013  -0.00038  -0.00072   0.00160   0.00088   2.07101
   R21        2.07846  -0.00049  -0.00070   0.00078   0.00008   2.07854
   R22        2.61495  -0.00088  -0.00017   0.00080   0.00062   2.61557
   R23        2.65294  -0.00044  -0.00041   0.00066   0.00025   2.65319
   R24        2.65735   0.00000  -0.00019   0.00148   0.00129   2.65864
   R25        2.04126  -0.00006   0.00055  -0.00083  -0.00028   2.04098
   R26        2.58244   0.00020  -0.00042   0.00174   0.00130   2.58374
   R27        1.91288  -0.00008  -0.00005   0.00001  -0.00004   1.91285
   R28        2.54140  -0.00098  -0.00070   0.00174   0.00104   2.54244
   R29        2.03490  -0.00008  -0.00001   0.00002   0.00000   2.03490
   R30        3.90358  -0.00011  -0.00315   0.00828   0.00511   3.90869
   R31        2.93238  -0.00054   0.00054  -0.00463  -0.00408   2.92830
   R32        2.07383  -0.00019  -0.00031   0.00060   0.00029   2.07412
   R33        2.07228   0.00008  -0.00039   0.00129   0.00091   2.07320
   R34        2.07024  -0.00009   0.00015  -0.00030  -0.00017   2.07007
   R35        2.85145  -0.00150   0.00030  -0.00393  -0.00360   2.84785
   R36        2.07736  -0.00018  -0.00064   0.00103   0.00039   2.07775
   R37        2.07630  -0.00014  -0.00048   0.00113   0.00066   2.07695
   R38        2.61877  -0.00045  -0.00128   0.00248   0.00122   2.61999
   R39        2.65261  -0.00014   0.00032  -0.00028   0.00004   2.65265
   R40        2.65746  -0.00137  -0.00161   0.00173   0.00015   2.65761
   R41        2.03654   0.00020   0.00011   0.00027   0.00037   2.03692
   R42        2.59081  -0.00054   0.00036  -0.00098  -0.00063   2.59017
   R43        1.91466   0.00016   0.00000   0.00052   0.00053   1.91519
   R44        2.53711   0.00061   0.00001   0.00198   0.00199   2.53910
   R45        2.03894  -0.00022  -0.00018  -0.00009  -0.00028   2.03866
   R46        3.90513  -0.00014  -0.00373   0.00160  -0.00211   3.90302
   R47        1.85703   0.00139   0.00219  -0.00585  -0.00359   1.85344
   R48        2.39365   0.00390  -0.00056   0.00125   0.00076   2.39441
   R49        3.68853  -0.00077   0.00396   0.01202   0.01597   3.70449
   R50        2.06757  -0.00010  -0.00060   0.00156   0.00092   2.06849
   R51        2.07474   0.00047   0.00052  -0.00122  -0.00067   2.07407
   R52        2.07205   0.00023   0.00034  -0.00026   0.00007   2.07212
   R53        2.91818   0.00011  -0.00107   0.00077  -0.00027   2.91790
   R54        2.07524  -0.00056  -0.00171   0.00371   0.00200   2.07724
   R55        2.07600   0.00039   0.00109  -0.00282  -0.00173   2.07426
   R56        2.94806   0.00177   0.00069   0.00044   0.00114   2.94920
   R57        2.07256   0.00018   0.00056  -0.00158  -0.00102   2.07154
   R58        2.06885   0.00040   0.00019  -0.00061  -0.00042   2.06843
   R59        2.86366  -0.00013   0.00064  -0.00101  -0.00040   2.86327
   R60        2.42242  -0.00141   0.00103   0.00212   0.00312   2.42554
   R61        2.55584  -0.00596  -0.00243  -0.01318  -0.01561   2.54022
   R62        3.74852   0.00183   0.00782   0.00080   0.00859   3.75711
   R63        1.95480   0.00197   0.00705  -0.00469   0.00236   1.95716
   R64        1.91304  -0.00007  -0.00008   0.00027   0.00019   1.91323
    A1        1.93600   0.00009   0.00103  -0.00037   0.00068   1.93668
    A2        1.93137   0.00002   0.00032  -0.00298  -0.00268   1.92869
    A3        1.94624  -0.00022   0.00022  -0.00210  -0.00191   1.94433
    A4        1.87608   0.00016  -0.00017   0.00274   0.00260   1.87868
    A5        1.88703   0.00004  -0.00030   0.00210   0.00182   1.88885
    A6        1.88467  -0.00008  -0.00119   0.00092  -0.00029   1.88438
    A7        1.99819  -0.00094   0.00188  -0.00300  -0.00114   1.99705
    A8        1.89941   0.00054  -0.00024   0.00248   0.00221   1.90162
    A9        1.91890   0.00054   0.00088  -0.00164  -0.00072   1.91818
   A10        1.88682  -0.00016  -0.00226   0.00148  -0.00078   1.88605
   A11        1.89222   0.00023  -0.00025   0.00086   0.00062   1.89284
   A12        1.86342  -0.00018  -0.00020   0.00005  -0.00015   1.86328
   A13        2.00436  -0.00001   0.00179  -0.00192  -0.00005   2.00431
   A14        1.93983  -0.00019   0.00150  -0.00070   0.00076   1.94059
   A15        1.89601   0.00015  -0.00076  -0.00086  -0.00163   1.89439
   A16        1.88340   0.00014   0.00085  -0.00134  -0.00048   1.88291
   A17        1.85984  -0.00004  -0.00254   0.00422   0.00163   1.86147
   A18        1.87474  -0.00004  -0.00122   0.00101  -0.00021   1.87453
   A19        2.02321   0.00119   0.00383  -0.00393   0.00000   2.02321
   A20        2.13511  -0.00130  -0.00370   0.00088  -0.00285   2.13226
   A21        2.12465   0.00011  -0.00007   0.00308   0.00295   2.12760
   A22        1.96368  -0.00310  -0.00180  -0.00060  -0.00234   1.96135
   A23        1.74113   0.00384   0.00700  -0.00150   0.00530   1.74643
   A24        1.93687   0.00027   0.00171  -0.00231  -0.00059   1.93629
   A25        1.92268   0.00083   0.00203  -0.00054   0.00148   1.92416
   A26        1.95729  -0.00014  -0.00084   0.00056  -0.00027   1.95702
   A27        1.88847  -0.00055  -0.00247   0.00313   0.00065   1.88912
   A28        1.88581  -0.00015  -0.00069  -0.00087  -0.00156   1.88425
   A29        1.87008  -0.00033   0.00008   0.00022   0.00029   1.87037
   A30        1.94206   0.00060   0.00350   0.00183   0.00530   1.94736
   A31        1.91398  -0.00012  -0.00032  -0.00009  -0.00040   1.91358
   A32        1.91750   0.00035   0.00097  -0.00104  -0.00005   1.91745
   A33        1.89010  -0.00028  -0.00132  -0.00012  -0.00143   1.88867
   A34        1.93529  -0.00044  -0.00137  -0.00095  -0.00230   1.93299
   A35        1.86297  -0.00015  -0.00175   0.00033  -0.00143   1.86154
   A36        2.30425   0.00032   0.00185  -0.00272  -0.00089   2.30337
   A37        2.13986   0.00018  -0.00105   0.00359   0.00250   2.14236
   A38        1.83743  -0.00051  -0.00069  -0.00036  -0.00105   1.83639
   A39        1.90602   0.00053   0.00041   0.00109   0.00151   1.90753
   A40        2.25541  -0.00027  -0.00070  -0.00129  -0.00200   2.25341
   A41        2.12147  -0.00026   0.00021   0.00018   0.00039   2.12186
   A42        1.90042   0.00036   0.00057   0.00006   0.00064   1.90105
   A43        2.18866  -0.00018  -0.00029   0.00025  -0.00003   2.18863
   A44        2.19404  -0.00018  -0.00027  -0.00029  -0.00056   2.19348
   A45        1.91396  -0.00022  -0.00013   0.00036   0.00024   1.91420
   A46        2.16698   0.00015   0.00000  -0.00017  -0.00017   2.16681
   A47        2.20210   0.00008   0.00007  -0.00014  -0.00007   2.20203
   A48        1.86686  -0.00016  -0.00014  -0.00123  -0.00138   1.86549
   A49        2.17507  -0.00127   0.00029   0.00201   0.00228   2.17736
   A50        2.24122   0.00143  -0.00015  -0.00088  -0.00109   2.24013
   A51        1.93847   0.00020   0.00107  -0.00202  -0.00096   1.93751
   A52        1.94560  -0.00026  -0.00055  -0.00116  -0.00173   1.94387
   A53        1.92262  -0.00034   0.00024  -0.00275  -0.00250   1.92012
   A54        1.89620   0.00003  -0.00051   0.00232   0.00180   1.89800
   A55        1.88190   0.00018  -0.00028   0.00337   0.00311   1.88501
   A56        1.87681   0.00020   0.00000   0.00053   0.00053   1.87734
   A57        1.97021  -0.00132  -0.00143  -0.00397  -0.00534   1.96487
   A58        1.90263   0.00055   0.00125   0.00017   0.00141   1.90404
   A59        1.90981   0.00028  -0.00012  -0.00067  -0.00082   1.90900
   A60        1.91288   0.00031   0.00045   0.00166   0.00209   1.91497
   A61        1.91030   0.00036  -0.00024   0.00132   0.00105   1.91136
   A62        1.85441  -0.00011   0.00019   0.00184   0.00203   1.85644
   A63        2.29749  -0.00111  -0.00149   0.00030  -0.00114   2.29635
   A64        2.16274  -0.00007   0.00087  -0.00214  -0.00131   2.16143
   A65        1.82237   0.00118   0.00058   0.00195   0.00252   1.82489
   A66        1.91891  -0.00052   0.00022  -0.00212  -0.00190   1.91700
   A67        2.23690   0.00054   0.00073   0.00096   0.00169   2.23860
   A68        2.12716  -0.00001  -0.00091   0.00112   0.00021   2.12737
   A69        1.91057  -0.00123  -0.00104  -0.00094  -0.00198   1.90859
   A70        2.18642   0.00068   0.00077   0.00007   0.00083   2.18725
   A71        2.18619   0.00054   0.00027   0.00087   0.00114   2.18733
   A72        1.91010   0.00048   0.00003   0.00126   0.00130   1.91140
   A73        2.17688  -0.00039  -0.00052  -0.00027  -0.00079   2.17608
   A74        2.19614  -0.00009   0.00048  -0.00099  -0.00052   2.19562
   A75        1.86279   0.00009   0.00019  -0.00017   0.00000   1.86280
   A76        2.16527  -0.00091  -0.00032   0.00451   0.00422   2.16950
   A77        2.21582   0.00087   0.00012  -0.00528  -0.00520   2.21063
   A78        1.70692  -0.00080   0.00009   0.00414   0.00441   1.71133
   A79        1.98350   0.00063  -0.00528   0.01767   0.01253   1.99603
   A80        1.90854   0.00045  -0.00222   0.00157  -0.00107   1.90747
   A81        2.07140  -0.00174   0.00407  -0.04280  -0.03835   2.03305
   A82        2.84362   0.00164  -0.00332   0.01499   0.01142   2.85504
   A83        1.89575  -0.00059  -0.00056  -0.00315  -0.00369   1.89206
   A84        1.87351   0.00026   0.00052   0.00119   0.00173   1.87524
   A85        1.95116   0.00046   0.00187  -0.00225  -0.00037   1.95080
   A86        1.87477  -0.00001  -0.00091   0.00240   0.00147   1.87624
   A87        1.93483   0.00048   0.00185  -0.00130   0.00053   1.93536
   A88        1.93103  -0.00063  -0.00290   0.00327   0.00036   1.93139
   A89        1.92495  -0.00165  -0.00284  -0.00175  -0.00458   1.92037
   A90        1.91619  -0.00157  -0.00078   0.00343   0.00263   1.91882
   A91        1.96925   0.00531   0.00723  -0.00429   0.00294   1.97219
   A92        1.86329   0.00101   0.00017  -0.00035  -0.00015   1.86314
   A93        1.88679  -0.00189  -0.00194   0.00179  -0.00016   1.88662
   A94        1.90006  -0.00143  -0.00223   0.00137  -0.00086   1.89920
   A95        1.90374   0.00126   0.00416  -0.00383   0.00038   1.90412
   A96        1.92714  -0.00165  -0.00527   0.00434  -0.00091   1.92623
   A97        1.91968   0.00104   0.00081   0.00272   0.00345   1.92313
   A98        1.89049  -0.00001  -0.00043   0.00033  -0.00013   1.89036
   A99        1.92137  -0.00056   0.00144  -0.00148   0.00000   1.92137
   A100       1.90125  -0.00011  -0.00080  -0.00211  -0.00285   1.89839
   A101       2.13109  -0.00353  -0.00397  -0.00321  -0.00716   2.12394
   A102       2.07567   0.00173   0.00275  -0.00223   0.00051   2.07618
   A103       2.07384   0.00180   0.00148   0.00490   0.00638   2.08022
   A104       3.13958  -0.00742  -0.00198   0.00155  -0.00035   3.13923
   A105       2.07849  -0.00021  -0.00279   0.00296   0.00018   2.07866
   A106       2.11093  -0.00053  -0.00081  -0.00356  -0.00436   2.10657
   A107       2.08041   0.00103   0.00452   0.00052   0.00506   2.08547
   A108       1.76097   0.00048   0.00216  -0.00087   0.00116   1.76213
   A109       1.90784  -0.00094  -0.00044  -0.01295  -0.01345   1.89439
   A110       1.96945  -0.00109  -0.00401   0.00245  -0.00155   1.96790
   A111       2.16842   0.00036  -0.00046  -0.00875  -0.00931   2.15911
   A112       1.97753  -0.00037  -0.00434   0.01343   0.00922   1.98675
   A113       1.68768   0.00126   0.00618   0.00663   0.01278   1.70046
    D1       -1.01864   0.00026   0.00896  -0.05082  -0.04185  -1.06049
    D2        1.09447  -0.00018   0.00713  -0.04911  -0.04199   1.05249
    D3        3.12975   0.00021   0.00724  -0.04854  -0.04129   3.08846
    D4       -3.09932  -0.00001   0.00829  -0.05208  -0.04379   3.14008
    D5       -0.98620  -0.00045   0.00646  -0.05037  -0.04393  -1.03013
    D6        1.04907  -0.00006   0.00658  -0.04979  -0.04323   1.00584
    D7        1.08568   0.00022   0.00943  -0.04982  -0.04036   1.04532
    D8       -3.08439  -0.00022   0.00760  -0.04811  -0.04050  -3.12489
    D9       -1.04911   0.00018   0.00772  -0.04754  -0.03981  -1.08892
   D10       -1.21574  -0.00004   0.00250  -0.01015  -0.00768  -1.22342
   D11        0.92834  -0.00001   0.00624  -0.01397  -0.00775   0.92058
   D12        2.98735  -0.00008   0.00515  -0.01368  -0.00857   2.97878
   D13        2.94741   0.00001   0.00323  -0.01243  -0.00919   2.93821
   D14       -1.19170   0.00004   0.00697  -0.01624  -0.00927  -1.20097
   D15        0.86731  -0.00003   0.00588  -0.01595  -0.01008   0.85723
   D16        0.93349   0.00019   0.00477  -0.01371  -0.00894   0.92456
   D17        3.07757   0.00022   0.00851  -0.01752  -0.00901   3.06856
   D18       -1.14660   0.00014   0.00742  -0.01724  -0.00982  -1.15643
   D19       -0.83091  -0.00010   0.01133   0.01592   0.02719  -0.80372
   D20        2.33246  -0.00018   0.00655   0.01421   0.02074   2.35320
   D21       -3.00500   0.00005   0.00739   0.01925   0.02661  -2.97839
   D22        0.15837  -0.00004   0.00261   0.01755   0.02015   0.17853
   D23        1.26926   0.00005   0.00966   0.01664   0.02627   1.29553
   D24       -1.85055  -0.00003   0.00487   0.01494   0.01982  -1.83074
   D25       -3.12277  -0.00053  -0.00191  -0.01099  -0.01292  -3.13570
   D26       -0.00282  -0.00046   0.00282  -0.00933  -0.00657  -0.00938
   D27        3.05710  -0.00012   0.00994  -0.00327   0.00664   3.06375
   D28       -0.06145  -0.00023   0.00487  -0.00498  -0.00015  -0.06161
   D29       -0.40042   0.00025  -0.00786  -0.02476  -0.03232  -0.43274
   D30        0.38794   0.00089  -0.01899   0.04141   0.02281   0.41076
   D31       -1.04875   0.00020   0.00827  -0.01003  -0.00178  -1.05053
   D32        1.04199   0.00015   0.00864  -0.00908  -0.00046   1.04153
   D33        3.08439   0.00010   0.00689  -0.00934  -0.00246   3.08193
   D34       -3.13982   0.00017   0.00892  -0.01210  -0.00318   3.14019
   D35       -1.04908   0.00012   0.00929  -0.01115  -0.00186  -1.05094
   D36        0.99332   0.00007   0.00755  -0.01142  -0.00386   0.98946
   D37        1.06219   0.00011   0.00800  -0.01238  -0.00437   1.05782
   D38       -3.13027   0.00006   0.00837  -0.01142  -0.00305  -3.13331
   D39       -1.08786   0.00001   0.00663  -0.01169  -0.00505  -1.09291
   D40        2.07828  -0.00068   0.00303  -0.00564  -0.00261   2.07568
   D41       -0.99229  -0.00049   0.00069  -0.01680  -0.01611  -1.00841
   D42       -0.02657  -0.00071   0.00213  -0.00657  -0.00444  -0.03101
   D43       -3.09714  -0.00052  -0.00021  -0.01774  -0.01795  -3.11509
   D44       -2.06507  -0.00012   0.00578  -0.00636  -0.00058  -2.06565
   D45        1.14754   0.00008   0.00344  -0.01752  -0.01409   1.13346
   D46       -3.06812   0.00042  -0.00491  -0.00558  -0.01046  -3.07857
   D47        0.09937   0.00006  -0.00194  -0.00464  -0.00656   0.09281
   D48        0.01147   0.00026  -0.00289   0.00432   0.00143   0.01290
   D49       -3.10423  -0.00009   0.00008   0.00525   0.00532  -3.09890
   D50        3.08008  -0.00020   0.00380   0.00690   0.01072   3.09080
   D51       -0.04983  -0.00022   0.00134   0.00472   0.00607  -0.04376
   D52       -0.00684  -0.00007   0.00191  -0.00156   0.00035  -0.00649
   D53       -3.13675  -0.00009  -0.00055  -0.00374  -0.00430  -3.14105
   D54       -0.01204  -0.00037   0.00285  -0.00554  -0.00269  -0.01474
   D55        3.13709  -0.00064   0.00244   0.00764   0.01008  -3.13602
   D56        3.10601  -0.00005   0.00013  -0.00642  -0.00629   3.09972
   D57       -0.02805  -0.00032  -0.00029   0.00676   0.00649  -0.02156
   D58       -0.00051  -0.00016  -0.00018  -0.00189  -0.00207  -0.00258
   D59        3.12425   0.00009  -0.00295   0.00063  -0.00231   3.12193
   D60        3.12935  -0.00014   0.00229   0.00030   0.00259   3.13195
   D61       -0.02907   0.00011  -0.00048   0.00283   0.00235  -0.02672
   D62        0.00759   0.00032  -0.00161   0.00451   0.00289   0.01049
   D63        3.14127   0.00059  -0.00118  -0.00932  -0.01047   3.13080
   D64       -3.11675   0.00006   0.00123   0.00192   0.00314  -3.11361
   D65        0.01693   0.00033   0.00167  -0.01191  -0.01022   0.00671
   D66        2.91415   0.00068   0.00185   0.00732   0.00916   2.92330
   D67        0.60289   0.00047   0.00126   0.02599   0.02722   0.63011
   D68       -1.25345   0.00001  -0.00389   0.02391   0.02007  -1.23339
   D69       -0.21825   0.00035   0.00134   0.02341   0.02473  -0.19351
   D70       -2.52950   0.00015   0.00075   0.04207   0.04280  -2.48670
   D71        1.89734  -0.00032  -0.00439   0.04000   0.03565   1.93299
   D72       -0.87598  -0.00035   0.01300  -0.14341  -0.13039  -1.00637
   D73       -3.00603  -0.00025   0.01250  -0.14299  -0.13048  -3.13651
   D74        1.25593  -0.00058   0.01164  -0.14491  -0.13324   1.12269
   D75        1.24129  -0.00036   0.01271  -0.14264  -0.12995   1.11135
   D76       -0.88876  -0.00026   0.01221  -0.14223  -0.13004  -1.01880
   D77       -2.90998  -0.00058   0.01135  -0.14415  -0.13280  -3.04278
   D78       -2.95983  -0.00049   0.01251  -0.14454  -0.13203  -3.09186
   D79        1.19330  -0.00039   0.01201  -0.14412  -0.13212   1.06118
   D80       -0.82792  -0.00072   0.01115  -0.14604  -0.13488  -0.96280
   D81       -0.60994  -0.00023   0.00293  -0.02500  -0.02208  -0.63202
   D82        2.48899  -0.00006   0.00150  -0.02080  -0.01931   2.46968
   D83        1.51434  -0.00020   0.00388  -0.02629  -0.02241   1.49193
   D84       -1.66992  -0.00003   0.00245  -0.02209  -0.01964  -1.68956
   D85       -2.74158   0.00004   0.00422  -0.02238  -0.01816  -2.75974
   D86        0.35734   0.00021   0.00279  -0.01818  -0.01539   0.34195
   D87        3.09662  -0.00032  -0.00224   0.00019  -0.00204   3.09458
   D88       -0.06727  -0.00007   0.00005  -0.00177  -0.00172  -0.06899
   D89       -0.00842  -0.00045  -0.00103  -0.00334  -0.00437  -0.01278
   D90        3.11088  -0.00020   0.00126  -0.00530  -0.00405   3.10683
   D91       -3.10228   0.00021   0.00139  -0.00052   0.00086  -3.10142
   D92        0.03582   0.00003   0.00068  -0.00036   0.00031   0.03613
   D93        0.00639   0.00030   0.00023   0.00271   0.00295   0.00934
   D94       -3.13869   0.00012  -0.00048   0.00287   0.00240  -3.13629
   D95        0.00748   0.00043   0.00146   0.00278   0.00423   0.01171
   D96       -2.85398   0.00007   0.00147   0.00715   0.00863  -2.84535
   D97       -3.11347   0.00019  -0.00067   0.00460   0.00391  -3.10956
   D98        0.30826  -0.00016  -0.00067   0.00896   0.00831   0.31657
   D99       -0.00199  -0.00004   0.00068  -0.00109  -0.00041  -0.00240
   D100       3.12813  -0.00024  -0.00042  -0.00155  -0.00197   3.12616
   D101      -3.14010   0.00014   0.00139  -0.00124   0.00015  -3.13995
   D102      -0.00998  -0.00006   0.00029  -0.00171  -0.00142  -0.01139
   D103      -0.00327  -0.00023  -0.00129  -0.00101  -0.00230  -0.00557
   D104       2.84760  -0.00024  -0.00139  -0.00345  -0.00482   2.84278
   D105      -3.13323  -0.00003  -0.00016  -0.00054  -0.00071  -3.13394
   D106      -0.28236  -0.00004  -0.00027  -0.00298  -0.00324  -0.28560
   D107       0.88937   0.00004  -0.00004  -0.00569  -0.00574   0.88363
   D108       3.02872  -0.00056   0.00105  -0.03018  -0.02912   2.99960
   D109      -1.22050   0.00122   0.00547  -0.01455  -0.00911  -1.22961
   D110      -1.91447  -0.00017  -0.00002  -0.00174  -0.00176  -1.91624
   D111       0.22487  -0.00078   0.00108  -0.02622  -0.02514   0.19973
   D112       2.25884   0.00100   0.00549  -0.01060  -0.00513   2.25371
   D113      -0.40930   0.00036   0.01509  -0.03426  -0.01860  -0.42790
   D114       1.60054   0.00066   0.01076  -0.02387  -0.01280   1.58775
   D115       0.70497   0.00068  -0.00739   0.07266   0.06554   0.77051
   D116      -1.36326   0.00020  -0.00081   0.05044   0.04981  -1.31345
   D117      -2.48436   0.00031   0.00916  -0.05081  -0.04163  -2.52599
   D118       1.72645   0.00025   0.00684  -0.03026  -0.02352   1.70293
   D119      -0.44087  -0.00061   0.00740  -0.04912  -0.04184  -0.48270
   D120      -0.59755  -0.00008   0.00537  -0.03585  -0.03042  -0.62797
   D121      -2.66992  -0.00015   0.00306  -0.01529  -0.01231  -2.68223
   D122       1.44595  -0.00100   0.00362  -0.03416  -0.03062   1.41532
   D123       3.08555  -0.00016   0.00022   0.00946   0.00968   3.09524
   D124       1.03704   0.00053   0.00215   0.00886   0.01102   1.04806
   D125      -1.08567  -0.00013   0.00061   0.00757   0.00821  -1.07746
   D126      -1.07964  -0.00026   0.00212   0.00297   0.00509  -1.07455
   D127      -3.12815   0.00043   0.00405   0.00237   0.00643  -3.12172
   D128       1.03232  -0.00023   0.00251   0.00108   0.00362   1.03594
   D129       0.99843  -0.00037   0.00029   0.00724   0.00749   1.00593
   D130      -1.05008   0.00033   0.00223   0.00664   0.00883  -1.04125
   D131       3.11039  -0.00034   0.00069   0.00534   0.00602   3.11641
   D132      -0.97983  -0.00049   0.00526  -0.03293  -0.02769  -1.00752
   D133      -3.05533  -0.00026   0.00643  -0.03358  -0.02721  -3.08255
   D134       1.12904   0.00027   0.01023  -0.03548  -0.02530   1.10374
   D135       1.15371  -0.00045   0.00499  -0.03669  -0.03168   1.12203
   D136      -0.92180  -0.00022   0.00615  -0.03734  -0.03121  -0.95300
   D137      -3.02061   0.00031   0.00995  -0.03924  -0.02929  -3.04990
   D138      -3.11164  -0.00102   0.00301  -0.03542  -0.03240   3.13914
   D139       1.09604  -0.00079   0.00417  -0.03607  -0.03192   1.06411
   D140      -1.00278  -0.00026   0.00797  -0.03796  -0.03001  -1.03278
   D141       1.39779  -0.00203  -0.00329   0.00483   0.00152   1.39931
   D142      -1.66567  -0.00207  -0.00756   0.01273   0.00515  -1.66052
   D143      -2.78716  -0.00016   0.00334   0.00088   0.00419  -2.78297
   D144       0.43256  -0.00019  -0.00093   0.00877   0.00782   0.44039
   D145      -0.71661  -0.00057   0.00318  -0.00086   0.00231  -0.71431
   D146       2.50311  -0.00060  -0.00109   0.00703   0.00594   2.50905
   D147       2.45262   0.00194   0.00995  -0.00698   0.00306   2.45568
   D148      -0.76703   0.00197   0.01427  -0.01517  -0.00084  -0.76786
   D149       2.87028   0.00213   0.00769   0.02899   0.03663   2.90692
   D150      -0.09498   0.00017   0.00090   0.02944   0.03030  -0.06468
   D151      -0.19577   0.00234   0.00377   0.03697   0.04078  -0.15499
   D152       3.12215   0.00038  -0.00302   0.03742   0.03445  -3.12659
   D153       2.70588   0.00116   0.01209  -0.04390  -0.03173   2.67415
   D154      -1.58978   0.00081   0.00946  -0.03464  -0.02524  -1.61503
   D155       0.71179   0.00191   0.01073  -0.03345  -0.02259   0.68920
         Item               Value     Threshold  Converged?
 Maximum Force            0.010663     0.000450     NO 
 RMS     Force            0.001170     0.000300     NO 
 Maximum Displacement     0.248672     0.001800     NO 
 RMS     Displacement     0.040921     0.001200     NO 
 Predicted change in Energy=-1.637969D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.301995    0.850628    0.910078
      2          6           0       -4.794988    1.001739   -0.544187
      3          6           0       -4.746652   -0.303899   -1.375600
      4          6           0       -3.346509   -0.786934   -1.726641
      5          8           0       -2.509199    0.140175   -2.184980
      6          8           0       -2.999493   -2.008185   -1.606314
      7          6           0       -1.335461    5.076256    1.469946
      8          6           0       -1.255537    4.577236    0.011269
      9          6           0       -0.375907    3.369552   -0.110767
     10          6           0       -0.632285    2.076449   -0.532537
     11          7           0        0.970294    3.367054    0.287947
     12          6           0        1.482158    2.111337    0.113134
     13          7           0        0.529352    1.298032   -0.377579
     14          6           0        5.867633    1.016594    1.650092
     15          6           0        6.106519   -0.163644    0.674801
     16          6           0        4.859123   -0.557408   -0.073565
     17          6           0        3.527999   -0.594930    0.312335
     18          7           0        4.846517   -0.945544   -1.422499
     19          6           0        3.555401   -1.188627   -1.813191
     20          7           0        2.725912   -0.978876   -0.777185
     21          1           0       -4.918600    0.129316    1.460595
     22          1           0       -4.362060    1.810380    1.437866
     23          1           0       -3.258135    0.508603    0.946196
     24          1           0       -5.833128    1.360487   -0.533545
     25          1           0       -4.201099    1.766205   -1.062745
     26          1           0       -5.265025   -1.120365   -0.861056
     27          1           0       -5.269079   -0.131304   -2.328938
     28          1           0       -1.747288    4.300999    2.127464
     29          1           0       -1.981877    5.959278    1.533915
     30          1           0       -0.350321    5.366096    1.863136
     31          1           0       -2.257664    4.308126   -0.341413
     32          1           0       -0.898393    5.387098   -0.641714
     33          1           0       -1.538414    1.663129   -0.950374
     34          1           0        1.475574    4.165170    0.651708
     35          1           0        2.502047    1.839258    0.326083
     36          1           0        5.480920    1.895012    1.117635
     37          1           0        5.158830    0.743891    2.441819
     38          1           0        6.809114    1.300585    2.132724
     39          1           0        6.487652   -1.026063    1.240367
     40          1           0        6.893877    0.109159   -0.041870
     41          1           0        3.109017   -0.393527    1.284825
     42          1           0        5.663911   -1.029243   -2.015791
     43          1           0        3.260910   -1.489098   -2.806585
     44          8           0       -0.388201   -1.033225   -2.480698
     45          1           0       -0.830158   -1.908559   -2.501430
     46          1           0       -1.428117   -0.310094   -2.447236
     47          6           0       -2.702100   -1.491180    3.446501
     48          1           0       -3.103487   -1.347283    2.438368
     49          1           0       -3.147100   -2.400633    3.870159
     50          1           0       -3.037126   -0.644630    4.057616
     51          6           0       -1.160771   -1.583275    3.441534
     52          1           0       -0.786063   -1.679754    4.470413
     53          1           0       -0.731828   -0.658720    3.034046
     54          6           0       -0.624919   -2.793775    2.614986
     55          1           0       -1.048651   -3.720184    3.019822
     56          1           0        0.465498   -2.853066    2.689525
     57          6           0       -1.006302   -2.640906    1.156585
     58          8           0       -0.344209   -1.880175    0.362608
     59          7           0       -2.120324   -3.245125    0.708447
     60          1           0       -2.499471   -2.979472   -0.218006
     61          1           0       -2.667126   -3.839586    1.318896
     62         30           0        0.680899   -0.705000   -0.870665
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1748919      0.1044559      0.0890019
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2946.6153991063 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19612 LenP2D=   73526.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.62D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.001761   -0.000217    0.000939 Ang=  -0.23 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.47477164     A.U. after   11 cycles
            NFock= 11  Conv=0.57D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19612 LenP2D=   73526.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000517608    0.001396316   -0.001259976
      3        6          -0.001085305   -0.000106378   -0.000466917
      4        6           0.000194249    0.000410538    0.000333812
      5        8           0.005312556    0.001702655   -0.001359426
      6        8          -0.001450370   -0.001161232    0.001969192
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000076610   -0.000291998   -0.001539938
      9        6           0.000081386   -0.000939422   -0.001558927
     10        6           0.000246723    0.000021069    0.001263898
     11        7          -0.000518668   -0.000649172   -0.000237314
     12        6          -0.000847738    0.000075719   -0.000380085
     13        7           0.001810269    0.000918412   -0.000093025
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000325580   -0.000979766    0.000506581
     16        6          -0.001297298    0.000172270   -0.000587140
     17        6           0.000366874   -0.000704387   -0.000316862
     18        7           0.000006547   -0.000164670   -0.000156192
     19        6           0.000157221   -0.000114329    0.000900372
     20        7           0.000870908    0.000631811   -0.000329275
     21        1          -0.000123683   -0.000701014    0.000330422
     22        1           0.000144520    0.000404725    0.000629320
     23        1          -0.000270527    0.000341128   -0.000035920
     24        1          -0.000184549   -0.000050176   -0.000008214
     25        1          -0.000483402   -0.000281921   -0.000316896
     26        1          -0.000503279   -0.000133445   -0.000004969
     27        1           0.000272048   -0.000528969    0.000403698
     28        1           0.000112570    0.000434264    0.000067981
     29        1          -0.000120089   -0.000319010    0.000475564
     30        1          -0.000571550    0.000052985   -0.000347000
     31        1           0.000749064    0.000406272   -0.000304658
     32        1           0.000037616   -0.000541302    0.000121735
     33        1          -0.000113213   -0.000143622   -0.000234982
     34        1           0.000045363    0.000018273   -0.000103800
     35        1          -0.000022225   -0.000015873    0.000008505
     36        1           0.000229071   -0.000177476    0.000348592
     37        1           0.000003103    0.000197723   -0.000297082
     38        1          -0.000134020   -0.000142631    0.000280573
     39        1           0.000185068    0.000334308   -0.000314097
     40        1          -0.000461892    0.000055781    0.000001261
     41        1          -0.000250973   -0.000048896   -0.000166442
     42        1          -0.000119583   -0.000022305    0.000020812
     43        1           0.000106901    0.000190513    0.000030352
     44        8          -0.003442910    0.008085118    0.003142359
     45        1           0.002548382   -0.003424080   -0.002368668
     46        1          -0.000376076   -0.004644891    0.000840855
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000228329   -0.000114016    0.000522563
     49        1          -0.000609251   -0.000556206    0.000237049
     50        1           0.000225900   -0.000065235    0.000367338
     51        6           0.000160673   -0.000120022   -0.000017838
     52        1          -0.000612410   -0.000699891   -0.001131092
     53        1           0.000332363    0.000866659   -0.000125292
     54        6          -0.000100864   -0.000279189    0.000480426
     55        1           0.000480384   -0.000888556    0.000227631
     56        1           0.000518586    0.000322641    0.000149305
     57        6          -0.004384323    0.001211377   -0.006033584
     58        8           0.006927562   -0.000026914    0.010442860
     59        7          -0.000833317   -0.000320886    0.000231528
     60        1           0.000230038   -0.000615245   -0.002052697
     61        1           0.000308436   -0.000255839   -0.000391070
     62       30          -0.004890483   -0.000789205   -0.004630602
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010442860 RMS     0.001600755

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.007837922 RMS     0.000973067
 Search for a local minimum.
 Step number  37 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   36   37
 DE= -1.51D-03 DEPred=-1.64D-03 R= 9.24D-01
 TightC=F SS=  1.41D+00  RLast= 5.05D-01 DXNew= 5.0454D+00 1.5152D+00
 Trust test= 9.24D-01 RLast= 5.05D-01 DXMaxT set to 3.00D+00
 ITU=  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00000   0.00168   0.00236   0.00246   0.00269
     Eigenvalues ---    0.00346   0.00365   0.00405   0.00502   0.00787
     Eigenvalues ---    0.00865   0.00881   0.01002   0.01192   0.01569
     Eigenvalues ---    0.01622   0.01687   0.01720   0.01877   0.02024
     Eigenvalues ---    0.02160   0.02324   0.02328   0.02355   0.02430
     Eigenvalues ---    0.02504   0.02531   0.02592   0.02721   0.02728
     Eigenvalues ---    0.02927   0.03046   0.03235   0.03517   0.03668
     Eigenvalues ---    0.03983   0.04160   0.04297   0.04604   0.04662
     Eigenvalues ---    0.04955   0.04982   0.05131   0.05318   0.05372
     Eigenvalues ---    0.05388   0.05433   0.05451   0.05489   0.05499
     Eigenvalues ---    0.05564   0.05575   0.05626   0.05641   0.05890
     Eigenvalues ---    0.06827   0.07191   0.07841   0.08363   0.08592
     Eigenvalues ---    0.08813   0.09197   0.09396   0.09466   0.09678
     Eigenvalues ---    0.10091   0.11505   0.11793   0.12033   0.12481
     Eigenvalues ---    0.12741   0.12815   0.12921   0.13152   0.14140
     Eigenvalues ---    0.14802   0.15434   0.15603   0.15854   0.15968
     Eigenvalues ---    0.15976   0.15986   0.15995   0.15996   0.15998
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16003   0.16005
     Eigenvalues ---    0.16008   0.16060   0.16086   0.16141   0.16198
     Eigenvalues ---    0.16258   0.16579   0.17524   0.18663   0.19699
     Eigenvalues ---    0.20458   0.20883   0.22047   0.22370   0.22723
     Eigenvalues ---    0.22861   0.23141   0.23561   0.23703   0.24138
     Eigenvalues ---    0.24343   0.24614   0.24858   0.26897   0.27789
     Eigenvalues ---    0.28271   0.28423   0.28507   0.29017   0.29050
     Eigenvalues ---    0.29375   0.30400   0.31959   0.32459   0.32641
     Eigenvalues ---    0.34262   0.36857   0.36937   0.37095   0.37176
     Eigenvalues ---    0.37197   0.37214   0.37219   0.37225   0.37226
     Eigenvalues ---    0.37228   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37231   0.37232
     Eigenvalues ---    0.37233   0.37236   0.37242   0.37246   0.37269
     Eigenvalues ---    0.37351   0.37604   0.38842   0.40604   0.42476
     Eigenvalues ---    0.43804   0.44226   0.47040   0.47199   0.47664
     Eigenvalues ---    0.47693   0.47860   0.50173   0.50589   0.51103
     Eigenvalues ---    0.52224   0.58473   0.59633   0.59870   0.61588
     Eigenvalues ---    0.67774   0.76890   0.82048  11.813671000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.07972220D-03 EMin= 2.35368845D-08
 Quartic linear search produced a step of  0.10523.
 Iteration  1 RMS(Cart)=  0.04188078 RMS(Int)=  0.00128839
 Iteration  2 RMS(Cart)=  0.00142373 RMS(Int)=  0.00013730
 Iteration  3 RMS(Cart)=  0.00000183 RMS(Int)=  0.00013447
 New curvilinear step failed, DQL= 8.35D-07 SP=-1.16D-02.
 ITry= 1 IFail=1 DXMaxC= 2.71D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03781958 RMS(Int)=  0.00107443
 Iteration  2 RMS(Cart)=  0.00115817 RMS(Int)=  0.00011291
 Iteration  3 RMS(Cart)=  0.00000115 RMS(Int)=  0.00011106
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00011106
 ITry= 2 IFail=0 DXMaxC= 2.44D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440  -0.00001   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00098   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735  -0.00069   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00026   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114  -0.00063   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690  -0.00259   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00022   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936  -0.00041   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561   0.00032   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00092   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00272   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750   0.00013   0.00000   0.00000   0.00000   6.28750
    R1        2.91579   0.00162  -0.00029   0.01341   0.01191   2.92770
    R2        2.07316   0.00069  -0.00022   0.00367   0.00308   2.07624
    R3        2.07293   0.00066  -0.00014   0.00388   0.00336   2.07629
    R4        2.07692  -0.00037   0.00000  -0.00037  -0.00040   2.07652
    R5        2.92650   0.00014  -0.00069   0.00271   0.00176   2.92826
    R6        2.07573   0.00016  -0.00003   0.00173   0.00152   2.07725
    R7        2.07527  -0.00035   0.00006  -0.00123  -0.00104   2.07423
    R8        2.87646   0.00137  -0.00012   0.00563   0.00489   2.88134
    R9        2.07016   0.00036   0.00004   0.00224   0.00205   2.07221
   R10        2.08005  -0.00058   0.00006  -0.00121  -0.00103   2.07901
   R11        2.51461   0.00289  -0.00036  -0.00124  -0.00140   2.51321
   R12        2.40994   0.00099  -0.00060   0.00588   0.00461   2.41455
   R13        2.26787  -0.00259   0.01006  -0.01872  -0.00667   2.26120
   R14        4.43871   0.00089   0.01639   0.12695   0.13048   4.56920
   R15        2.91726   0.00297   0.00012   0.01916   0.01735   2.93461
   R16        2.07264  -0.00033   0.00001  -0.00120  -0.00106   2.07158
   R17        2.07153  -0.00016   0.00003  -0.00057  -0.00049   2.07104
   R18        2.07793  -0.00063   0.00009  -0.00350  -0.00305   2.07488
   R19        2.83279   0.00037   0.00007   0.00235   0.00219   2.83498
   R20        2.07101  -0.00064   0.00009  -0.00250  -0.00216   2.06885
   R21        2.07854  -0.00046   0.00001  -0.00234  -0.00210   2.07644
   R22        2.61557  -0.00086   0.00007  -0.00164  -0.00141   2.61416
   R23        2.65319  -0.00047   0.00003  -0.00134  -0.00118   2.65201
   R24        2.65864  -0.00031   0.00014  -0.00017  -0.00001   2.65863
   R25        2.04098   0.00025  -0.00003   0.00138   0.00122   2.04220
   R26        2.58374  -0.00055   0.00014  -0.00150  -0.00120   2.58254
   R27        1.91285  -0.00001   0.00000   0.00019   0.00016   1.91301
   R28        2.54244  -0.00117   0.00011  -0.00336  -0.00291   2.53953
   R29        2.03490  -0.00001   0.00000   0.00011   0.00010   2.03500
   R30        3.90869  -0.00046   0.00054  -0.00697  -0.00572   3.90297
   R31        2.92830   0.00024  -0.00043   0.00201   0.00139   2.92968
   R32        2.07412  -0.00038   0.00003  -0.00167  -0.00149   2.07263
   R33        2.07320  -0.00025   0.00010  -0.00012  -0.00003   2.07317
   R34        2.07007   0.00000  -0.00002   0.00044   0.00040   2.07047
   R35        2.84785  -0.00001  -0.00038   0.00133   0.00080   2.84865
   R36        2.07775  -0.00037   0.00004  -0.00182  -0.00160   2.07615
   R37        2.07695  -0.00034   0.00007  -0.00093  -0.00077   2.07619
   R38        2.61999  -0.00108   0.00013  -0.00242  -0.00208   2.61791
   R39        2.65265  -0.00024   0.00000  -0.00008  -0.00006   2.65259
   R40        2.65761  -0.00123   0.00002  -0.00409  -0.00369   2.65392
   R41        2.03692  -0.00004   0.00004   0.00007   0.00010   2.03701
   R42        2.59017  -0.00049  -0.00007  -0.00041  -0.00042   2.58975
   R43        1.91519  -0.00011   0.00006  -0.00013  -0.00006   1.91513
   R44        2.53910  -0.00043   0.00021  -0.00062  -0.00035   2.53875
   R45        2.03866  -0.00010  -0.00003  -0.00035  -0.00034   2.03832
   R46        3.90302  -0.00021  -0.00022  -0.00506  -0.00480   3.89822
   R47        1.85344   0.00220  -0.00038   0.01140   0.00989   1.86333
   R48        2.39441  -0.00462   0.00008  -0.02055  -0.01833   2.37608
   R49        3.70449  -0.00274   0.00168  -0.00485  -0.00276   3.70174
   R50        2.06849  -0.00044   0.00010  -0.00074  -0.00061   2.06788
   R51        2.07407   0.00081  -0.00007   0.00496   0.00439   2.07845
   R52        2.07212   0.00008   0.00001   0.00124   0.00112   2.07324
   R53        2.91790  -0.00022  -0.00003   0.00039   0.00040   2.91830
   R54        2.07724  -0.00115   0.00021  -0.00459  -0.00392   2.07332
   R55        2.07426   0.00092  -0.00018   0.00546   0.00473   2.07899
   R56        2.94920   0.00132   0.00012   0.00268   0.00253   2.95174
   R57        2.07154   0.00063  -0.00011   0.00346   0.00300   2.07454
   R58        2.06843   0.00051  -0.00004   0.00364   0.00323   2.07166
   R59        2.86327   0.00060  -0.00004   0.00289   0.00252   2.86579
   R60        2.42554  -0.00299   0.00033   0.00099   0.00122   2.42676
   R61        2.54022   0.00164  -0.00164  -0.00215  -0.00358   2.53665
   R62        3.75711  -0.00104   0.00090   0.01144   0.01120   3.76831
   R63        1.95716   0.00160   0.00025   0.01348   0.01238   1.96954
   R64        1.91323  -0.00024   0.00002  -0.00091  -0.00080   1.91243
    A1        1.93668   0.00018   0.00007   0.00512   0.00463   1.94130
    A2        1.92869   0.00055  -0.00028   0.00377   0.00306   1.93174
    A3        1.94433  -0.00023  -0.00020  -0.00231  -0.00228   1.94205
    A4        1.87868  -0.00016   0.00027   0.00233   0.00234   1.88102
    A5        1.88885  -0.00009   0.00019  -0.00226  -0.00179   1.88706
    A6        1.88438  -0.00027  -0.00003  -0.00692  -0.00622   1.87817
    A7        1.99705  -0.00141  -0.00012  -0.00048  -0.00063   1.99642
    A8        1.90162   0.00029   0.00023   0.00030   0.00053   1.90215
    A9        1.91818   0.00087  -0.00008   0.00874   0.00777   1.92594
   A10        1.88605   0.00025  -0.00008  -0.00866  -0.00786   1.87818
   A11        1.89284   0.00031   0.00007   0.00278   0.00256   1.89540
   A12        1.86328  -0.00026  -0.00002  -0.00319  -0.00290   1.86038
   A13        2.00431   0.00131  -0.00001   0.01064   0.00936   2.01368
   A14        1.94059  -0.00076   0.00008   0.00074   0.00076   1.94135
   A15        1.89439   0.00027  -0.00017   0.00214   0.00182   1.89621
   A16        1.88291  -0.00016  -0.00005  -0.00156  -0.00143   1.88148
   A17        1.86147  -0.00070   0.00017  -0.00425  -0.00361   1.85786
   A18        1.87453  -0.00003  -0.00002  -0.00924  -0.00837   1.86616
   A19        2.02321   0.00221   0.00000   0.01111   0.00996   2.03317
   A20        2.13226  -0.00217  -0.00030  -0.01318  -0.01218   2.12008
   A21        2.12760  -0.00005   0.00031   0.00194   0.00209   2.12970
   A22        1.96135  -0.00030  -0.00025   0.00621   0.00566   1.96700
   A23        1.74643  -0.00118   0.00056  -0.01899  -0.01686   1.72957
   A24        1.93629   0.00034  -0.00006   0.00444   0.00393   1.94022
   A25        1.92416   0.00058   0.00016   0.00778   0.00716   1.93132
   A26        1.95702  -0.00018  -0.00003  -0.00251  -0.00228   1.95474
   A27        1.88912  -0.00051   0.00007  -0.00782  -0.00699   1.88214
   A28        1.88425  -0.00008  -0.00016  -0.00169  -0.00170   1.88256
   A29        1.87037  -0.00020   0.00003  -0.00079  -0.00068   1.86969
   A30        1.94736   0.00042   0.00056   0.00872   0.00842   1.95578
   A31        1.91358   0.00002  -0.00004   0.00435   0.00385   1.91744
   A32        1.91745   0.00020  -0.00001   0.00303   0.00272   1.92017
   A33        1.88867  -0.00022  -0.00015  -0.00141  -0.00147   1.88719
   A34        1.93299  -0.00033  -0.00024  -0.00704  -0.00661   1.92638
   A35        1.86154  -0.00013  -0.00015  -0.00838  -0.00771   1.85383
   A36        2.30337   0.00063  -0.00009   0.00948   0.00843   2.31180
   A37        2.14236  -0.00041   0.00026  -0.00785  -0.00679   2.13557
   A38        1.83639  -0.00022  -0.00011  -0.00149  -0.00146   1.83493
   A39        1.90753  -0.00003   0.00016   0.00035   0.00047   1.90800
   A40        2.25341   0.00012  -0.00021   0.00196   0.00153   2.25494
   A41        2.12186  -0.00009   0.00004  -0.00257  -0.00229   2.11958
   A42        1.90105   0.00024   0.00007   0.00162   0.00151   1.90256
   A43        2.18863  -0.00011   0.00000  -0.00064  -0.00061   2.18802
   A44        2.19348  -0.00013  -0.00006  -0.00089  -0.00089   2.19259
   A45        1.91420  -0.00021   0.00003  -0.00081  -0.00070   1.91350
   A46        2.16681   0.00012  -0.00002  -0.00040  -0.00039   2.16642
   A47        2.20203   0.00009  -0.00001   0.00107   0.00094   2.20297
   A48        1.86549   0.00022  -0.00014   0.00046   0.00026   1.86575
   A49        2.17736  -0.00118   0.00024  -0.00403  -0.00343   2.17393
   A50        2.24013   0.00097  -0.00011   0.00333   0.00287   2.24301
   A51        1.93751   0.00028  -0.00010   0.00392   0.00343   1.94094
   A52        1.94387  -0.00004  -0.00018  -0.00212  -0.00208   1.94179
   A53        1.92012   0.00012  -0.00026   0.00036   0.00004   1.92016
   A54        1.89800  -0.00016   0.00019  -0.00210  -0.00168   1.89632
   A55        1.88501  -0.00011   0.00033   0.00156   0.00172   1.88673
   A56        1.87734  -0.00010   0.00006  -0.00172  -0.00150   1.87584
   A57        1.96487  -0.00022  -0.00056  -0.00145  -0.00194   1.96293
   A58        1.90404   0.00013   0.00015   0.00491   0.00458   1.90862
   A59        1.90900   0.00007  -0.00009  -0.00394  -0.00362   1.90538
   A60        1.91497   0.00006   0.00022   0.00378   0.00363   1.91860
   A61        1.91136   0.00001   0.00011  -0.00210  -0.00178   1.90958
   A62        1.85644  -0.00004   0.00021  -0.00119  -0.00085   1.85559
   A63        2.29635  -0.00053  -0.00012  -0.00136  -0.00138   2.29497
   A64        2.16143   0.00030  -0.00014   0.00032   0.00018   2.16161
   A65        1.82489   0.00023   0.00027   0.00115   0.00130   1.82619
   A66        1.91700   0.00007  -0.00020  -0.00010  -0.00029   1.91671
   A67        2.23860   0.00027   0.00018   0.00501   0.00469   2.24328
   A68        2.12737  -0.00034   0.00002  -0.00489  -0.00437   2.12300
   A69        1.90859  -0.00043  -0.00021  -0.00189  -0.00192   1.90668
   A70        2.18725   0.00026   0.00009   0.00192   0.00182   2.18907
   A71        2.18733   0.00016   0.00012  -0.00004   0.00008   2.18742
   A72        1.91140  -0.00001   0.00014  -0.00007   0.00006   1.91146
   A73        2.17608  -0.00010  -0.00008  -0.00165  -0.00157   2.17452
   A74        2.19562   0.00010  -0.00006   0.00166   0.00144   2.19706
   A75        1.86280   0.00012   0.00000   0.00082   0.00074   1.86354
   A76        2.16950  -0.00081   0.00044   0.00063   0.00095   2.17045
   A77        2.21063   0.00078  -0.00055   0.00063   0.00006   2.21068
   A78        1.71133   0.00085   0.00046   0.00370   0.00418   1.71552
   A79        1.99603  -0.00127   0.00132  -0.00599  -0.00399   1.99205
   A80        1.90747  -0.00005  -0.00011  -0.00257  -0.00326   1.90421
   A81        2.03305  -0.00128  -0.00404  -0.03994  -0.03972   1.99333
   A82        2.85504   0.00204   0.00120   0.03538   0.03261   2.88765
   A83        1.89206  -0.00037  -0.00039  -0.00541  -0.00525   1.88681
   A84        1.87524   0.00007   0.00018   0.00377   0.00362   1.87886
   A85        1.95080   0.00062  -0.00004   0.00968   0.00866   1.95946
   A86        1.87624  -0.00006   0.00015  -0.00396  -0.00341   1.87283
   A87        1.93536   0.00034   0.00006   0.00478   0.00432   1.93968
   A88        1.93139  -0.00062   0.00004  -0.00935  -0.00839   1.92300
   A89        1.92037  -0.00132  -0.00048  -0.01254  -0.01161   1.90876
   A90        1.91882  -0.00186   0.00028  -0.00413  -0.00358   1.91524
   A91        1.97219   0.00538   0.00031   0.03013   0.02739   1.99958
   A92        1.86314   0.00102  -0.00002   0.00453   0.00400   1.86713
   A93        1.88662  -0.00216  -0.00002  -0.01834  -0.01641   1.87021
   A94        1.89920  -0.00129  -0.00009  -0.00109  -0.00119   1.89802
   A95        1.90412   0.00149   0.00004   0.01510   0.01349   1.91761
   A96        1.92623  -0.00214  -0.00010  -0.01981  -0.01783   1.90841
   A97        1.92313   0.00132   0.00036   0.01318   0.01197   1.93510
   A98        1.89036   0.00001  -0.00001  -0.00356  -0.00315   1.88721
   A99        1.92137  -0.00066   0.00000   0.00664   0.00575   1.92712
   A100       1.89839  -0.00007  -0.00030  -0.01193  -0.01096   1.88743
   A101       2.12394  -0.00282  -0.00075  -0.01496  -0.01448   2.10946
   A102       2.07618   0.00340   0.00005   0.01461   0.01281   2.08899
   A103       2.08022  -0.00057   0.00067   0.00420   0.00406   2.08428
   A104       3.13923  -0.00784  -0.00004  -0.00373  -0.00353   3.13570
   A105       2.07866   0.00017   0.00002  -0.00879  -0.00791   2.07076
   A106       2.10657   0.00019  -0.00046  -0.00385  -0.00393   2.10263
   A107       2.08547  -0.00012   0.00053   0.01420   0.01330   2.09877
   A108       1.76213   0.00026   0.00012  -0.00620  -0.00560   1.75653
   A109       1.89439   0.00046  -0.00142  -0.00213  -0.00352   1.89087
   A110       1.96790  -0.00108  -0.00016  -0.00014  -0.00022   1.96769
   A111       2.15911  -0.00006  -0.00098  -0.01126  -0.01103   2.14807
   A112       1.98675   0.00068   0.00097   0.00512   0.00569   1.99244
   A113       1.70046  -0.00043   0.00134   0.01470   0.01447   1.71492
    D1       -1.06049   0.00041  -0.00440   0.03585   0.02783  -1.03266
    D2        1.05249  -0.00001  -0.00442   0.02458   0.01769   1.07017
    D3        3.08846   0.00034  -0.00434   0.02586   0.01891   3.10737
    D4        3.14008   0.00014  -0.00461   0.02719   0.01987  -3.12323
    D5       -1.03013  -0.00028  -0.00462   0.01592   0.00973  -1.02040
    D6        1.00584   0.00007  -0.00455   0.01720   0.01096   1.01680
    D7        1.04532   0.00026  -0.00425   0.03491   0.02716   1.07248
    D8       -3.12489  -0.00015  -0.00426   0.02365   0.01702  -3.10787
    D9       -1.08892   0.00019  -0.00419   0.02492   0.01825  -1.07067
   D10       -1.22342  -0.00028  -0.00081  -0.00371  -0.00407  -1.22749
   D11        0.92058  -0.00011  -0.00082   0.00288   0.00180   0.92239
   D12        2.97878  -0.00043  -0.00090  -0.00666  -0.00685   2.97193
   D13        2.93821   0.00010  -0.00097   0.00258   0.00138   2.93959
   D14       -1.20097   0.00027  -0.00098   0.00917   0.00726  -1.19371
   D15        0.85723  -0.00005  -0.00106  -0.00037  -0.00139   0.85583
   D16        0.92456   0.00011  -0.00094   0.00942   0.00757   0.93212
   D17        3.06856   0.00028  -0.00095   0.01601   0.01344   3.08201
   D18       -1.15643  -0.00003  -0.00103   0.00647   0.00479  -1.15164
   D19       -0.80372  -0.00075   0.00286   0.00755   0.00966  -0.79406
   D20        2.35320  -0.00030   0.00218   0.01701   0.01741   2.37061
   D21       -2.97839  -0.00056   0.00280   0.00024   0.00308  -2.97532
   D22        0.17853  -0.00010   0.00212   0.00970   0.01082   0.18935
   D23        1.29553  -0.00010   0.00276   0.01378   0.01518   1.31071
   D24       -1.83074   0.00035   0.00209   0.02325   0.02293  -1.80781
   D25       -3.13570   0.00057  -0.00136   0.00402   0.00180  -3.13390
   D26       -0.00938   0.00010  -0.00069  -0.00556  -0.00613  -0.01551
   D27        3.06375  -0.00150   0.00070  -0.01431  -0.01234   3.05141
   D28       -0.06161  -0.00104  -0.00002  -0.00435  -0.00422  -0.06583
   D29       -0.43274   0.00053  -0.00340  -0.04282  -0.04161  -0.47435
   D30        0.41076   0.00073   0.00240   0.01598   0.01708   0.42783
   D31       -1.05053   0.00009  -0.00019   0.04350   0.03896  -1.01156
   D32        1.04153   0.00010  -0.00005   0.05017   0.04514   1.08666
   D33        3.08193   0.00008  -0.00026   0.04432   0.03963   3.12156
   D34        3.14019   0.00013  -0.00033   0.04533   0.04045  -3.10254
   D35       -1.05094   0.00014  -0.00020   0.05200   0.04663  -1.00432
   D36        0.98946   0.00012  -0.00041   0.04615   0.04112   1.03058
   D37        1.05782   0.00011  -0.00046   0.04272   0.03798   1.09579
   D38       -3.13331   0.00012  -0.00032   0.04940   0.04415  -3.08917
   D39       -1.09291   0.00009  -0.00053   0.04355   0.03864  -1.05427
   D40        2.07568  -0.00044  -0.00027  -0.02309  -0.02103   2.05465
   D41       -1.00841  -0.00021  -0.00170  -0.02684  -0.02584  -1.03425
   D42       -0.03101  -0.00059  -0.00047  -0.03294  -0.03009  -0.06110
   D43       -3.11509  -0.00035  -0.00189  -0.03669  -0.03490   3.13319
   D44       -2.06565  -0.00012  -0.00006  -0.01807  -0.01634  -2.08198
   D45        1.13346   0.00011  -0.00148  -0.02183  -0.02115   1.11231
   D46       -3.07857   0.00030  -0.00110  -0.01224  -0.01216  -3.09073
   D47        0.09281   0.00012  -0.00069  -0.00187  -0.00238   0.09043
   D48        0.01290   0.00009   0.00015  -0.00920  -0.00814   0.00475
   D49       -3.09890  -0.00009   0.00056   0.00117   0.00163  -3.09727
   D50        3.09080  -0.00019   0.00113   0.01079   0.01083   3.10163
   D51       -0.04376  -0.00016   0.00064  -0.00177  -0.00097  -0.04473
   D52       -0.00649  -0.00003   0.00004   0.00750   0.00680   0.00031
   D53       -3.14105   0.00000  -0.00045  -0.00506  -0.00500   3.13713
   D54       -0.01474  -0.00011  -0.00028   0.00761   0.00658  -0.00815
   D55       -3.13602  -0.00042   0.00106   0.01876   0.01795  -3.11807
   D56        3.09972   0.00006  -0.00066  -0.00175  -0.00223   3.09750
   D57       -0.02156  -0.00025   0.00068   0.00940   0.00914  -0.01242
   D58       -0.00258  -0.00003  -0.00022  -0.00299  -0.00292  -0.00551
   D59        3.12193   0.00011  -0.00024  -0.01147  -0.01058   3.11135
   D60        3.13195  -0.00006   0.00027   0.00962   0.00892   3.14087
   D61       -0.02672   0.00008   0.00025   0.00113   0.00126  -0.02546
   D62        0.01049   0.00009   0.00030  -0.00277  -0.00219   0.00830
   D63        3.13080   0.00037  -0.00110  -0.01457  -0.01425   3.11655
   D64       -3.11361  -0.00006   0.00033   0.00595   0.00569  -3.10792
   D65        0.00671   0.00022  -0.00108  -0.00585  -0.00637   0.00034
   D66        2.92330   0.00032   0.00096   0.00379   0.00437   2.92767
   D67        0.63011  -0.00002   0.00286   0.02221   0.02273   0.65285
   D68       -1.23339   0.00076   0.00211   0.00600   0.00760  -1.22579
   D69       -0.19351  -0.00003   0.00260   0.01746   0.01832  -0.17519
   D70       -2.48670  -0.00037   0.00450   0.03588   0.03669  -2.45001
   D71        1.93299   0.00041   0.00375   0.01967   0.02155   1.95454
   D72       -1.00637  -0.00006  -0.01372  -0.05319  -0.06160  -1.06797
   D73       -3.13651  -0.00009  -0.01373  -0.06050  -0.06819   3.07849
   D74        1.12269  -0.00015  -0.01402  -0.05964  -0.06771   1.05499
   D75        1.11135  -0.00011  -0.01367  -0.05461  -0.06281   1.04854
   D76       -1.01880  -0.00013  -0.01368  -0.06192  -0.06939  -1.08819
   D77       -3.04278  -0.00019  -0.01397  -0.06106  -0.06892  -3.11170
   D78       -3.09186  -0.00018  -0.01389  -0.05786  -0.06597   3.12536
   D79        1.06118  -0.00020  -0.01390  -0.06517  -0.07255   0.98863
   D80       -0.96280  -0.00026  -0.01419  -0.06431  -0.07207  -1.03488
   D81       -0.63202  -0.00008  -0.00232  -0.02061  -0.02086  -0.65289
   D82        2.46968   0.00011  -0.00203  -0.01632  -0.01673   2.45295
   D83        1.49193  -0.00001  -0.00236  -0.01263  -0.01373   1.47820
   D84       -1.68956   0.00017  -0.00207  -0.00835  -0.00959  -1.69915
   D85       -2.75974  -0.00002  -0.00191  -0.01311  -0.01370  -2.77345
   D86        0.34195   0.00016  -0.00162  -0.00883  -0.00956   0.33239
   D87        3.09458   0.00022  -0.00022  -0.00297  -0.00291   3.09167
   D88       -0.06899   0.00000  -0.00018  -0.00202  -0.00200  -0.07099
   D89       -0.01278   0.00006  -0.00046  -0.00664  -0.00645  -0.01923
   D90        3.10683  -0.00016  -0.00043  -0.00569  -0.00554   3.10129
   D91       -3.10142  -0.00020   0.00009   0.00156   0.00151  -3.09992
   D92        0.03613  -0.00010   0.00003  -0.00161  -0.00142   0.03471
   D93        0.00934  -0.00008   0.00031   0.00482   0.00466   0.01400
   D94       -3.13629   0.00002   0.00025   0.00165   0.00173  -3.13456
   D95        0.01171  -0.00002   0.00045   0.00609   0.00594   0.01765
   D96       -2.84535  -0.00054   0.00091  -0.00116  -0.00013  -2.84548
   D97       -3.10956   0.00017   0.00041   0.00507   0.00498  -3.10458
   D98        0.31657  -0.00035   0.00087  -0.00218  -0.00109   0.31548
   D99       -0.00240   0.00007  -0.00004  -0.00121  -0.00114  -0.00354
   D100       3.12616   0.00002  -0.00021  -0.00625  -0.00584   3.12032
   D101      -3.13995  -0.00003   0.00002   0.00196   0.00178  -3.13817
   D102      -0.01139  -0.00008  -0.00015  -0.00308  -0.00292  -0.01432
   D103      -0.00557  -0.00003  -0.00024  -0.00292  -0.00287  -0.00844
   D104       2.84278   0.00017  -0.00051   0.00456   0.00357   2.84635
   D105      -3.13394   0.00002  -0.00008   0.00223   0.00194  -3.13201
   D106      -0.28560   0.00021  -0.00034   0.00970   0.00838  -0.27722
   D107       0.88363   0.00009  -0.00060   0.01647   0.01421   0.89784
   D108       2.99960   0.00091  -0.00306   0.00091  -0.00223   2.99737
   D109      -1.22961   0.00089  -0.00096   0.01803   0.01523  -1.21438
   D110      -1.91624  -0.00035  -0.00019   0.00772   0.00677  -1.90946
   D111       0.19973   0.00047  -0.00265  -0.00783  -0.00967   0.19006
   D112       2.25371   0.00045  -0.00054   0.00929   0.00779   2.26150
   D113      -0.42790  -0.00009  -0.00196  -0.00770  -0.00812  -0.43602
   D114       1.58775  -0.00014  -0.00135  -0.01080  -0.01101   1.57673
   D115       0.77051   0.00000   0.00690   0.06999   0.07021   0.84072
   D116      -1.31345   0.00103   0.00524   0.07583   0.07383  -1.23962
   D117      -2.52599  -0.00068  -0.00438  -0.04523  -0.04511  -2.57110
   D118       1.70293  -0.00143  -0.00248  -0.02633  -0.02623   1.67669
   D119      -0.48270  -0.00192  -0.00440  -0.03954  -0.04005  -0.52275
   D120      -0.62797  -0.00034  -0.00320  -0.04540  -0.04404  -0.67201
   D121      -2.68223  -0.00109  -0.00130  -0.02650  -0.02517  -2.70740
   D122       1.41532  -0.00158  -0.00322  -0.03971  -0.03898   1.37634
   D123       3.09524  -0.00029   0.00102  -0.00591  -0.00430   3.09094
   D124       1.04806   0.00037   0.00116  -0.00149  -0.00020   1.04786
   D125      -1.07746  -0.00034   0.00086  -0.01789  -0.01527  -1.09273
   D126      -1.07455  -0.00010   0.00054  -0.00285  -0.00198  -1.07653
   D127      -3.12172   0.00055   0.00068   0.00157   0.00211  -3.11961
   D128       1.03594  -0.00015   0.00038  -0.01482  -0.01295   1.02299
   D129       1.00593  -0.00036   0.00079  -0.01078  -0.00890   0.99703
   D130      -1.04125   0.00029   0.00093  -0.00636  -0.00480  -1.04605
   D131       3.11641  -0.00041   0.00063  -0.02275  -0.01987   3.09655
   D132      -1.00752  -0.00070  -0.00291  -0.04340  -0.04200  -1.04952
   D133      -3.08255  -0.00035  -0.00286  -0.03643  -0.03560  -3.11815
   D134       1.10374   0.00026  -0.00266  -0.01736  -0.01820   1.08554
   D135       1.12203  -0.00040  -0.00333  -0.05259  -0.05077   1.07125
   D136      -0.95300  -0.00004  -0.00328  -0.04562  -0.04438  -0.99738
   D137      -3.04990   0.00057  -0.00308  -0.02656  -0.02698  -3.07688
   D138       3.13914  -0.00102  -0.00341  -0.05762  -0.05535   3.08380
   D139       1.06411  -0.00066  -0.00336  -0.05065  -0.04895   1.01516
   D140      -1.03278  -0.00006  -0.00316  -0.03159  -0.03155  -1.06434
   D141       1.39931  -0.00258   0.00016   0.00229   0.00214   1.40145
   D142      -1.66052  -0.00273   0.00054  -0.05288  -0.04696  -1.70748
   D143      -2.78297  -0.00030   0.00044   0.03373   0.03074  -2.75223
   D144       0.44039  -0.00045   0.00082  -0.02144  -0.01836   0.42202
   D145      -0.71431  -0.00071   0.00024   0.02612   0.02368  -0.69062
   D146       2.50905  -0.00086   0.00063  -0.02905  -0.02542   2.48363
   D147       2.45568   0.00016   0.00032   0.00218   0.00261   2.45829
   D148      -0.76786   0.00049  -0.00009   0.05795   0.05199  -0.71588
   D149       2.90692   0.00125   0.00385   0.00554   0.00904   2.91595
   D150      -0.06468  -0.00039   0.00319  -0.00636  -0.00234  -0.06702
   D151      -0.15499   0.00122   0.00429  -0.04729  -0.03846  -0.19345
   D152      -3.12659  -0.00042   0.00362  -0.05919  -0.04984   3.10676
   D153       2.67415   0.00016  -0.00334   0.01949   0.01424   2.68839
   D154      -1.61503   0.00022  -0.00266   0.01486   0.01069  -1.60433
   D155       0.68920   0.00022  -0.00238   0.01437   0.01079   0.69999
         Item               Value     Threshold  Converged?
 Maximum Force            0.007585     0.000450     NO 
 RMS     Force            0.000964     0.000300     NO 
 Maximum Displacement     0.244126     0.001800     NO 
 RMS     Displacement     0.038215     0.001200     NO 
 Predicted change in Energy=-1.161219D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.313956    0.884437    0.908890
      2          6           0       -4.803498    1.014060   -0.555279
      3          6           0       -4.740140   -0.302512   -1.370010
      4          6           0       -3.337607   -0.787215   -1.720439
      5          8           0       -2.492082    0.128556   -2.184306
      6          8           0       -3.005995   -2.015013   -1.597435
      7          6           0       -1.331004    5.100106    1.456469
      8          6           0       -1.232327    4.585300   -0.005316
      9          6           0       -0.366629    3.365051   -0.115652
     10          6           0       -0.628850    2.067210   -0.516302
     11          7           0        0.981857    3.363136    0.273019
     12          6           0        1.491735    2.106371    0.105044
     13          7           0        0.534692    1.290299   -0.368303
     14          6           0        5.855213    1.011875    1.662725
     15          6           0        6.096807   -0.173630    0.693340
     16          6           0        4.852203   -0.561885   -0.063357
     17          6           0        3.521987   -0.609523    0.320599
     18          7           0        4.844360   -0.935636   -1.416351
     19          6           0        3.554052   -1.174473   -1.811516
     20          7           0        2.723153   -0.976928   -0.774482
     21          1           0       -4.907269    0.143847    1.462650
     22          1           0       -4.402257    1.845468    1.434071
     23          1           0       -3.259486    0.578200    0.951035
     24          1           0       -5.848693    1.354475   -0.554081
     25          1           0       -4.224474    1.781624   -1.084788
     26          1           0       -5.255903   -1.117550   -0.848321
     27          1           0       -5.264946   -0.150787   -2.324958
     28          1           0       -1.725507    4.324693    2.123423
     29          1           0       -1.999219    5.966675    1.516893
     30          1           0       -0.355139    5.416413    1.847875
     31          1           0       -2.229650    4.330234   -0.377944
     32          1           0       -0.854720    5.382708   -0.660240
     33          1           0       -1.538242    1.648580   -0.923284
     34          1           0        1.493411    4.165822    0.617696
     35          1           0        2.515437    1.838092    0.304345
     36          1           0        5.537391    1.910137    1.119526
     37          1           0        5.091015    0.765092    2.410166
     38          1           0        6.778731    1.249288    2.202343
     39          1           0        6.475004   -1.035793    1.259624
     40          1           0        6.887465    0.098454   -0.019336
     41          1           0        3.097075   -0.425738    1.294062
     42          1           0        5.662463   -1.010850   -2.009749
     43          1           0        3.262232   -1.459424   -2.810062
     44          8           0       -0.365967   -1.015417   -2.494645
     45          1           0       -0.783466   -1.907360   -2.543526
     46          1           0       -1.416326   -0.326035   -2.444868
     47          6           0       -2.727197   -1.453927    3.456716
     48          1           0       -3.138209   -1.279442    2.457684
     49          1           0       -3.194611   -2.362055    3.864811
     50          1           0       -3.033485   -0.614795    4.093663
     51          6           0       -1.187955   -1.578030    3.442785
     52          1           0       -0.823485   -1.699643    4.470462
     53          1           0       -0.743984   -0.650335    3.052123
     54          6           0       -0.641127   -2.783997    2.614269
     55          1           0       -1.026788   -3.725474    3.026637
     56          1           0        0.452864   -2.804746    2.681925
     57          6           0       -1.021386   -2.651787    1.152172
     58          8           0       -0.354550   -1.887496    0.364566
     59          7           0       -2.090864   -3.312143    0.680991
     60          1           0       -2.460222   -3.058208   -0.259936
     61          1           0       -2.609940   -3.941787    1.279553
     62         30           0        0.679912   -0.708684   -0.866995
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1742915      0.1045508      0.0889272
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2944.0843591394 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19611 LenP2D=   73482.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.63D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000718    0.001089    0.000560 Ang=   0.16 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.47549718     A.U. after   11 cycles
            NFock= 11  Conv=0.65D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19611 LenP2D=   73482.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000615672   -0.000377796    0.000879015
      3        6          -0.000137148   -0.000295114   -0.000460622
      4        6          -0.001191429   -0.003987847    0.001223323
      5        8           0.002721404    0.002169000   -0.000143947
      6        8          -0.000480855    0.001436771    0.001328887
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.001093953   -0.000159463    0.001298057
      9        6           0.000083824    0.000625840    0.000708880
     10        6          -0.000844038   -0.000555001   -0.000193220
     11        7           0.000756803    0.000208595   -0.000219264
     12        6           0.000261133    0.000583050   -0.000129865
     13        7           0.000428059    0.000335461   -0.000147156
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000128762    0.000303192   -0.000254975
     16        6           0.000546615   -0.000376678    0.000168092
     17        6          -0.000482582   -0.000058381    0.000431537
     18        7          -0.000475872    0.000328985    0.000096327
     19        6           0.000201073    0.000077231    0.000236715
     20        7           0.000450334   -0.000775197   -0.001326284
     21        1           0.000051678    0.000367771   -0.000683065
     22        1          -0.000346201   -0.000428337   -0.000251030
     23        1          -0.000047558   -0.000160483   -0.000247460
     24        1           0.000229793    0.000083872    0.000572576
     25        1           0.000390668   -0.000130355    0.000267506
     26        1           0.000352115    0.000406979    0.000215214
     27        1           0.000208711    0.000193727   -0.000120989
     28        1          -0.000035456   -0.000475618   -0.000428866
     29        1           0.000027028    0.000071624   -0.000788386
     30        1           0.000549998    0.000137295   -0.000122153
     31        1          -0.000386341   -0.000015231    0.000298503
     32        1           0.000431534    0.000588350    0.000452008
     33        1           0.000248539    0.000219333   -0.000095086
     34        1          -0.000102819   -0.000010783    0.000000414
     35        1          -0.000125690   -0.000192679    0.000270089
     36        1           0.000031305   -0.000052516   -0.000139186
     37        1           0.000161699    0.000126225   -0.000037728
     38        1          -0.000127584    0.000117624   -0.000057161
     39        1          -0.000218553    0.000026688    0.000162527
     40        1           0.000008711   -0.000082561   -0.000095834
     41        1           0.000203417    0.000308321   -0.000070388
     42        1          -0.000059113    0.000037159    0.000131376
     43        1          -0.000102090    0.000046796   -0.000019157
     44        8          -0.005330594    0.000435603    0.002714700
     45        1           0.004886744    0.001228618   -0.002097543
     46        1           0.000210508   -0.002528804    0.000162938
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000342765   -0.000041462   -0.000152512
     49        1           0.000417339    0.000443964   -0.000166534
     50        1           0.000104246   -0.000067855   -0.000236514
     51        6           0.000529126    0.000172317   -0.000372693
     52        1           0.000298189    0.000317006    0.000485402
     53        1          -0.000172504   -0.000755905    0.000253637
     54        6          -0.001221793    0.000532041    0.000128674
     55        1          -0.000279987    0.000654800    0.000051721
     56        1          -0.000403009   -0.000340771   -0.000065666
     57        6           0.001991609   -0.001011088   -0.005500298
     58        8           0.005319287    0.002473797    0.008995703
     59        7          -0.002505005    0.001815521   -0.004301941
     60        1           0.000414295   -0.001416813    0.003626560
     61        1          -0.001285662    0.000370396   -0.000627610
     62       30          -0.005314615   -0.001005135   -0.003404714
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008995703 RMS     0.001402861

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.007251488 RMS     0.000920367
 Search for a local minimum.
 Step number  38 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   37   38
 DE= -7.26D-04 DEPred=-1.16D-03 R= 6.25D-01
 TightC=F SS=  1.41D+00  RLast= 3.84D-01 DXNew= 5.0454D+00 1.1518D+00
 Trust test= 6.25D-01 RLast= 3.84D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00000   0.00165   0.00235   0.00262   0.00279
     Eigenvalues ---    0.00341   0.00355   0.00403   0.00501   0.00777
     Eigenvalues ---    0.00846   0.00880   0.01031   0.01183   0.01529
     Eigenvalues ---    0.01642   0.01684   0.01723   0.01892   0.02051
     Eigenvalues ---    0.02164   0.02322   0.02329   0.02355   0.02432
     Eigenvalues ---    0.02510   0.02530   0.02592   0.02720   0.02734
     Eigenvalues ---    0.02910   0.03110   0.03239   0.03489   0.03664
     Eigenvalues ---    0.03964   0.04215   0.04395   0.04575   0.04662
     Eigenvalues ---    0.04951   0.05034   0.05135   0.05260   0.05376
     Eigenvalues ---    0.05407   0.05441   0.05450   0.05494   0.05517
     Eigenvalues ---    0.05529   0.05563   0.05622   0.05721   0.05961
     Eigenvalues ---    0.06786   0.07250   0.07990   0.08598   0.08633
     Eigenvalues ---    0.08904   0.09319   0.09338   0.09478   0.09742
     Eigenvalues ---    0.10044   0.11540   0.12178   0.12201   0.12479
     Eigenvalues ---    0.12746   0.12841   0.12921   0.13213   0.14058
     Eigenvalues ---    0.14832   0.15463   0.15694   0.15835   0.15948
     Eigenvalues ---    0.15971   0.15990   0.15993   0.15995   0.15996
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16003   0.16005
     Eigenvalues ---    0.16019   0.16057   0.16066   0.16155   0.16201
     Eigenvalues ---    0.16256   0.16769   0.17574   0.18821   0.19828
     Eigenvalues ---    0.20357   0.21308   0.22093   0.22392   0.22770
     Eigenvalues ---    0.22888   0.23146   0.23688   0.23765   0.24165
     Eigenvalues ---    0.24458   0.24611   0.25614   0.27274   0.27687
     Eigenvalues ---    0.28272   0.28442   0.28540   0.29044   0.29161
     Eigenvalues ---    0.29422   0.30613   0.32391   0.32606   0.34122
     Eigenvalues ---    0.34672   0.36858   0.36992   0.37107   0.37189
     Eigenvalues ---    0.37197   0.37215   0.37223   0.37224   0.37227
     Eigenvalues ---    0.37228   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37231   0.37232   0.37232
     Eigenvalues ---    0.37232   0.37236   0.37244   0.37267   0.37270
     Eigenvalues ---    0.37411   0.37973   0.39286   0.41298   0.41970
     Eigenvalues ---    0.43781   0.44005   0.47106   0.47194   0.47682
     Eigenvalues ---    0.47694   0.47846   0.49903   0.50577   0.51138
     Eigenvalues ---    0.52212   0.58502   0.59612   0.59918   0.61497
     Eigenvalues ---    0.67884   0.76036   0.80930  11.701371000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   1.27D-07 Eigenvector:
                         D148      D154      D155      D153      D147
   1                    0.44800  -0.44732  -0.44727  -0.44700   0.44640
                         D152      D143      D145       D73       D72
   1                   -0.00188   0.00162   0.00158   0.00154   0.00154
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    38   37
 RFO step:  Lambda=-3.53224215D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    0.82830    0.17170
 Iteration  1 RMS(Cart)=  0.04583970 RMS(Int)=  0.00207110
 Iteration  2 RMS(Cart)=  0.00132407 RMS(Int)=  0.00007019
 Iteration  3 RMS(Cart)=  0.00000226 RMS(Int)=  0.00007019
 Iteration  4 RMS(Cart)=  0.00000113 RMS(Int)=  0.00007019
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007019
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440  -0.00010   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106  -0.00025   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735   0.00142   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383  -0.00014   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114   0.00105   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690   0.00101   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00023   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00080   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561  -0.00045   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00039   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321   0.00034   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750   0.00023   0.00000   0.00000   0.00000   6.28750
    R1        2.92770  -0.00255  -0.00204  -0.00136  -0.00334   2.92436
    R2        2.07624  -0.00058  -0.00053   0.00075   0.00019   2.07644
    R3        2.07629  -0.00046  -0.00058   0.00057   0.00001   2.07629
    R4        2.07652  -0.00002   0.00007   0.00012   0.00016   2.07668
    R5        2.92826  -0.00080  -0.00030   0.00151   0.00119   2.92946
    R6        2.07725  -0.00022  -0.00026  -0.00013  -0.00039   2.07687
    R7        2.07423   0.00002   0.00018  -0.00058  -0.00040   2.07383
    R8        2.88134  -0.00043  -0.00084   0.00163   0.00078   2.88212
    R9        2.07221  -0.00040  -0.00035   0.00043   0.00008   2.07229
   R10        2.07901   0.00006   0.00018  -0.00084  -0.00066   2.07835
   R11        2.51321   0.00284   0.00024   0.00249   0.00281   2.51602
   R12        2.41455  -0.00171  -0.00079  -0.00015  -0.00101   2.41354
   R13        2.26120  -0.00110   0.00115  -0.00686  -0.00560   2.25561
   R14        4.56920   0.00022  -0.02240   0.15699   0.13445   4.70364
   R15        2.93461  -0.00269  -0.00298  -0.00406  -0.00703   2.92757
   R16        2.07158   0.00013   0.00018   0.00055   0.00072   2.07230
   R17        2.07104   0.00000   0.00008  -0.00017  -0.00007   2.07097
   R18        2.07488   0.00046   0.00052  -0.00036   0.00016   2.07504
   R19        2.83498  -0.00055  -0.00038  -0.00023  -0.00061   2.83436
   R20        2.06885   0.00022   0.00037  -0.00024   0.00013   2.06898
   R21        2.07644   0.00036   0.00036   0.00021   0.00057   2.07701
   R22        2.61416  -0.00005   0.00024   0.00003   0.00027   2.61443
   R23        2.65201   0.00049   0.00020  -0.00006   0.00014   2.65215
   R24        2.65863  -0.00006   0.00000  -0.00008  -0.00008   2.65854
   R25        2.04220  -0.00024  -0.00021   0.00009  -0.00012   2.04208
   R26        2.58254   0.00007   0.00021   0.00002   0.00022   2.58276
   R27        1.91301  -0.00006  -0.00003   0.00003   0.00000   1.91301
   R28        2.53953   0.00047   0.00050  -0.00028   0.00021   2.53974
   R29        2.03500   0.00000  -0.00002   0.00011   0.00009   2.03509
   R30        3.90297   0.00024   0.00098   0.00185   0.00282   3.90579
   R31        2.92968  -0.00027  -0.00024  -0.00021  -0.00045   2.92923
   R32        2.07263   0.00001   0.00026  -0.00036  -0.00011   2.07252
   R33        2.07317  -0.00017   0.00000  -0.00041  -0.00038   2.07278
   R34        2.07047  -0.00011  -0.00007   0.00019   0.00011   2.07058
   R35        2.84865  -0.00026  -0.00014   0.00156   0.00144   2.85009
   R36        2.07615  -0.00001   0.00027  -0.00062  -0.00035   2.07581
   R37        2.07619   0.00004   0.00013  -0.00013   0.00000   2.07619
   R38        2.61791  -0.00022   0.00036   0.00008   0.00047   2.61838
   R39        2.65259  -0.00009   0.00001  -0.00030  -0.00030   2.65229
   R40        2.65392   0.00020   0.00063  -0.00011   0.00055   2.65447
   R41        2.03701  -0.00011  -0.00002   0.00001  -0.00001   2.03700
   R42        2.58975   0.00002   0.00007  -0.00025  -0.00019   2.58956
   R43        1.91513  -0.00012   0.00001  -0.00008  -0.00007   1.91507
   R44        2.53875  -0.00033   0.00006  -0.00043  -0.00037   2.53839
   R45        2.03832   0.00003   0.00006  -0.00013  -0.00007   2.03825
   R46        3.89822   0.00011   0.00082   0.00268   0.00352   3.90174
   R47        1.86333  -0.00282  -0.00170  -0.00573  -0.00740   1.85593
   R48        2.37608  -0.00270   0.00315  -0.00180   0.00143   2.37751
   R49        3.70174  -0.00202   0.00047  -0.00855  -0.00811   3.69363
   R50        2.06788   0.00003   0.00011  -0.00078  -0.00072   2.06716
   R51        2.07845  -0.00061  -0.00075   0.00029  -0.00045   2.07801
   R52        2.07324  -0.00022  -0.00019  -0.00035  -0.00057   2.07267
   R53        2.91830  -0.00120  -0.00007  -0.00022  -0.00020   2.91811
   R54        2.07332   0.00049   0.00067  -0.00046   0.00021   2.07353
   R55        2.07899  -0.00079  -0.00081  -0.00018  -0.00100   2.07800
   R56        2.95174  -0.00115  -0.00044  -0.00249  -0.00290   2.94883
   R57        2.07454  -0.00045  -0.00052   0.00069   0.00018   2.07471
   R58        2.07166  -0.00040  -0.00055   0.00013  -0.00042   2.07124
   R59        2.86579  -0.00038  -0.00043  -0.00020  -0.00067   2.86512
   R60        2.42676  -0.00334  -0.00021  -0.00029  -0.00051   2.42625
   R61        2.53665   0.00281   0.00061   0.00234   0.00295   2.53960
   R62        3.76831  -0.00289  -0.00192  -0.00969  -0.01163   3.75668
   R63        1.96954  -0.00384  -0.00213   0.00043  -0.00169   1.96784
   R64        1.91243   0.00014   0.00014   0.00001   0.00015   1.91257
    A1        1.94130  -0.00076  -0.00079  -0.00084  -0.00164   1.93966
    A2        1.93174   0.00004  -0.00052   0.00212   0.00157   1.93331
    A3        1.94205  -0.00013   0.00039  -0.00220  -0.00181   1.94024
    A4        1.88102   0.00021  -0.00040  -0.00026  -0.00065   1.88037
    A5        1.88706   0.00037   0.00031   0.00080   0.00114   1.88820
    A6        1.87817   0.00032   0.00107   0.00044   0.00152   1.87969
    A7        1.99642  -0.00152   0.00011  -0.00348  -0.00344   1.99298
    A8        1.90215   0.00007  -0.00009  -0.00135  -0.00141   1.90075
    A9        1.92594   0.00025  -0.00133  -0.00083  -0.00215   1.92380
   A10        1.87818   0.00085   0.00135   0.00445   0.00581   1.88400
   A11        1.89540   0.00052  -0.00044   0.00019  -0.00024   1.89516
   A12        1.86038  -0.00007   0.00050   0.00149   0.00197   1.86235
   A13        2.01368  -0.00043  -0.00161   0.00007  -0.00158   2.01209
   A14        1.94135  -0.00018  -0.00013  -0.00154  -0.00169   1.93967
   A15        1.89621   0.00021  -0.00031   0.00367   0.00340   1.89961
   A16        1.88148   0.00022   0.00025  -0.00030  -0.00004   1.88144
   A17        1.85786   0.00006   0.00062  -0.00152  -0.00089   1.85698
   A18        1.86616   0.00017   0.00144  -0.00042   0.00101   1.86717
   A19        2.03317  -0.00066  -0.00171  -0.00092  -0.00258   2.03059
   A20        2.12008   0.00036   0.00209   0.00042   0.00246   2.12254
   A21        2.12970   0.00029  -0.00036   0.00071   0.00029   2.12999
   A22        1.96700  -0.00051  -0.00097   0.00634   0.00550   1.97250
   A23        1.72957  -0.00083   0.00290  -0.01486  -0.01228   1.71730
   A24        1.94022  -0.00061  -0.00067  -0.00073  -0.00140   1.93882
   A25        1.93132  -0.00093  -0.00123  -0.00257  -0.00381   1.92751
   A26        1.95474  -0.00016   0.00039  -0.00231  -0.00192   1.95282
   A27        1.88214   0.00078   0.00120   0.00192   0.00312   1.88526
   A28        1.88256   0.00051   0.00029   0.00147   0.00177   1.88433
   A29        1.86969   0.00052   0.00012   0.00258   0.00269   1.87238
   A30        1.95578  -0.00123  -0.00145  -0.00360  -0.00508   1.95070
   A31        1.91744  -0.00006  -0.00066  -0.00089  -0.00154   1.91589
   A32        1.92017   0.00002  -0.00047  -0.00246  -0.00291   1.91726
   A33        1.88719   0.00061   0.00025   0.00275   0.00301   1.89020
   A34        1.92638   0.00060   0.00113   0.00159   0.00272   1.92910
   A35        1.85383   0.00015   0.00132   0.00306   0.00437   1.85820
   A36        2.31180  -0.00075  -0.00145   0.00012  -0.00133   2.31047
   A37        2.13557   0.00050   0.00117  -0.00083   0.00033   2.13589
   A38        1.83493   0.00024   0.00025   0.00053   0.00079   1.83571
   A39        1.90800  -0.00014  -0.00008  -0.00070  -0.00079   1.90721
   A40        2.25494   0.00000  -0.00026   0.00076   0.00049   2.25543
   A41        2.11958   0.00015   0.00039  -0.00036   0.00003   2.11961
   A42        1.90256  -0.00021  -0.00026  -0.00024  -0.00050   1.90206
   A43        2.18802   0.00003   0.00010   0.00007   0.00018   2.18821
   A44        2.19259   0.00018   0.00015   0.00017   0.00033   2.19292
   A45        1.91350  -0.00007   0.00012  -0.00016  -0.00005   1.91345
   A46        2.16642   0.00015   0.00007   0.00028   0.00036   2.16678
   A47        2.20297  -0.00008  -0.00016  -0.00016  -0.00031   2.20266
   A48        1.86575   0.00017  -0.00004   0.00065   0.00060   1.86634
   A49        2.17393  -0.00101   0.00059  -0.00080  -0.00020   2.17372
   A50        2.24301   0.00085  -0.00049  -0.00006  -0.00055   2.24246
   A51        1.94094  -0.00029  -0.00059  -0.00059  -0.00118   1.93976
   A52        1.94179   0.00019   0.00036   0.00031   0.00066   1.94245
   A53        1.92016   0.00018  -0.00001   0.00080   0.00080   1.92096
   A54        1.89632   0.00004   0.00029  -0.00025   0.00003   1.89635
   A55        1.88673  -0.00001  -0.00030   0.00067   0.00040   1.88713
   A56        1.87584  -0.00011   0.00026  -0.00095  -0.00070   1.87515
   A57        1.96293  -0.00021   0.00033   0.00060   0.00098   1.96391
   A58        1.90862  -0.00020  -0.00079   0.00067  -0.00012   1.90850
   A59        1.90538   0.00032   0.00062  -0.00250  -0.00191   1.90347
   A60        1.91860   0.00007  -0.00062   0.00177   0.00114   1.91974
   A61        1.90958   0.00000   0.00030  -0.00121  -0.00091   1.90867
   A62        1.85559   0.00004   0.00015   0.00063   0.00078   1.85637
   A63        2.29497  -0.00033   0.00024   0.00172   0.00202   2.29699
   A64        2.16161   0.00053  -0.00003  -0.00106  -0.00114   2.16047
   A65        1.82619  -0.00019  -0.00022  -0.00078  -0.00102   1.82517
   A66        1.91671   0.00007   0.00005   0.00044   0.00046   1.91718
   A67        2.24328  -0.00024  -0.00080   0.00061  -0.00019   2.24310
   A68        2.12300   0.00017   0.00075  -0.00113  -0.00037   2.12263
   A69        1.90668   0.00025   0.00033   0.00087   0.00120   1.90788
   A70        2.18907  -0.00020  -0.00031  -0.00076  -0.00107   2.18800
   A71        2.18742  -0.00004  -0.00001  -0.00009  -0.00011   2.18730
   A72        1.91146  -0.00017  -0.00001  -0.00042  -0.00042   1.91103
   A73        2.17452   0.00018   0.00027   0.00049   0.00075   2.17527
   A74        2.19706  -0.00001  -0.00025  -0.00010  -0.00035   2.19671
   A75        1.86354   0.00005  -0.00013   0.00007  -0.00007   1.86346
   A76        2.17045  -0.00085  -0.00016   0.00191   0.00181   2.17226
   A77        2.21068   0.00087  -0.00001  -0.00240  -0.00246   2.20822
   A78        1.71552   0.00092  -0.00072   0.01076   0.01015   1.72566
   A79        1.99205  -0.00102   0.00068   0.01169   0.01244   2.00449
   A80        1.90421   0.00019   0.00056   0.00227   0.00224   1.90645
   A81        1.99333   0.00011   0.00682  -0.04883  -0.04177   1.95156
   A82        2.88765  -0.00017  -0.00560   0.02514   0.01916   2.90681
   A83        1.88681   0.00028   0.00090   0.00131   0.00223   1.88904
   A84        1.87886   0.00017  -0.00062   0.00043  -0.00016   1.87871
   A85        1.95946  -0.00053  -0.00149  -0.00091  -0.00240   1.95705
   A86        1.87283   0.00012   0.00059  -0.00033   0.00026   1.87309
   A87        1.93968  -0.00011  -0.00074   0.00064  -0.00014   1.93954
   A88        1.92300   0.00011   0.00144  -0.00108   0.00034   1.92334
   A89        1.90876   0.00064   0.00199   0.00107   0.00307   1.91183
   A90        1.91524   0.00022   0.00062   0.00062   0.00123   1.91646
   A91        1.99958  -0.00126  -0.00470  -0.00382  -0.00850   1.99108
   A92        1.86713  -0.00033  -0.00069   0.00034  -0.00035   1.86679
   A93        1.87021   0.00060   0.00282  -0.00052   0.00228   1.87249
   A94        1.89802   0.00018   0.00020   0.00253   0.00275   1.90076
   A95        1.91761   0.00080  -0.00232  -0.00133  -0.00358   1.91402
   A96        1.90841  -0.00038   0.00306  -0.00010   0.00298   1.91139
   A97        1.93510  -0.00105  -0.00205   0.00288   0.00072   1.93582
   A98        1.88721  -0.00009   0.00054  -0.00037   0.00015   1.88735
   A99        1.92712   0.00011  -0.00099  -0.00081  -0.00173   1.92539
   A100       1.88743   0.00062   0.00188  -0.00033   0.00159   1.88902
   A101       2.10946   0.00036   0.00249   0.00438   0.00695   2.11641
   A102       2.08899   0.00114  -0.00220  -0.00126  -0.00346   2.08553
   A103       2.08428  -0.00156  -0.00070  -0.00327  -0.00396   2.08032
   A104       3.13570  -0.00725   0.00061  -0.00157  -0.00093   3.13477
   A105       2.07076   0.00018   0.00136   0.00101   0.00224   2.07299
   A106       2.10263   0.00100   0.00068   0.00318   0.00373   2.10636
   A107       2.09877  -0.00128  -0.00228   0.00014  -0.00227   2.09649
   A108       1.75653   0.00039   0.00096  -0.00505  -0.00422   1.75231
   A109       1.89087   0.00167   0.00060  -0.00816  -0.00758   1.88330
   A110       1.96769  -0.00189   0.00004   0.01308   0.01303   1.98072
   A111       2.14807  -0.00100   0.00189  -0.01037  -0.00850   2.13957
   A112       1.99244   0.00133  -0.00098   0.01060   0.00973   2.00217
   A113       1.71492  -0.00072  -0.00248   0.00157  -0.00094   1.71398
    D1       -1.03266  -0.00011  -0.00478  -0.04135  -0.04615  -1.07881
    D2        1.07017   0.00002  -0.00304  -0.03894  -0.04200   1.02817
    D3        3.10737   0.00012  -0.00325  -0.03840  -0.04166   3.06571
    D4       -3.12323   0.00009  -0.00341  -0.04188  -0.04529   3.11466
    D5       -1.02040   0.00023  -0.00167  -0.03947  -0.04114  -1.06154
    D6        1.01680   0.00033  -0.00188  -0.03893  -0.04081   0.97599
    D7        1.07248  -0.00025  -0.00466  -0.04240  -0.04705   1.02543
    D8       -3.10787  -0.00012  -0.00292  -0.03999  -0.04290   3.13241
    D9       -1.07067  -0.00002  -0.00313  -0.03946  -0.04257  -1.11324
   D10       -1.22749   0.00007   0.00070   0.01903   0.01974  -1.20775
   D11        0.92239  -0.00011  -0.00031   0.01741   0.01709   0.93948
   D12        2.97193   0.00012   0.00118   0.01825   0.01942   2.99135
   D13        2.93959   0.00034  -0.00024   0.01978   0.01956   2.95916
   D14       -1.19371   0.00016  -0.00125   0.01816   0.01691  -1.17680
   D15        0.85583   0.00039   0.00024   0.01900   0.01924   0.87508
   D16        0.93212  -0.00028  -0.00130   0.01563   0.01434   0.94646
   D17        3.08201  -0.00046  -0.00231   0.01401   0.01169   3.09369
   D18       -1.15164  -0.00023  -0.00082   0.01485   0.01402  -1.13762
   D19       -0.79406  -0.00035  -0.00166   0.01369   0.01199  -0.78207
   D20        2.37061  -0.00009  -0.00299   0.00379   0.00073   2.37134
   D21       -2.97532   0.00002  -0.00053   0.01592   0.01539  -2.95992
   D22        0.18935   0.00028  -0.00186   0.00602   0.00413   0.19348
   D23        1.31071  -0.00030  -0.00261   0.01729   0.01468   1.32539
   D24       -1.80781  -0.00005  -0.00394   0.00739   0.00342  -1.80439
   D25       -3.13390   0.00100  -0.00031   0.00041  -0.00007  -3.13397
   D26       -0.01551   0.00074   0.00105   0.01036   0.01127  -0.00425
   D27        3.05141  -0.00097   0.00212  -0.00568  -0.00362   3.04779
   D28       -0.06583  -0.00068   0.00072  -0.01611  -0.01549  -0.08132
   D29       -0.47435   0.00035   0.00714  -0.07251  -0.06509  -0.53945
   D30        0.42783   0.00074  -0.00293   0.02972   0.02702   0.45486
   D31       -1.01156  -0.00005  -0.00669  -0.02995  -0.03664  -1.04821
   D32        1.08666  -0.00013  -0.00775  -0.02944  -0.03720   1.04946
   D33        3.12156   0.00003  -0.00680  -0.02770  -0.03451   3.08706
   D34       -3.10254  -0.00002  -0.00695  -0.03018  -0.03713  -3.13967
   D35       -1.00432  -0.00009  -0.00801  -0.02967  -0.03769  -1.04200
   D36        1.03058   0.00007  -0.00706  -0.02793  -0.03499   0.99559
   D37        1.09579   0.00006  -0.00652  -0.03018  -0.03669   1.05911
   D38       -3.08917  -0.00002  -0.00758  -0.02967  -0.03725  -3.12641
   D39       -1.05427   0.00014  -0.00664  -0.02793  -0.03455  -1.08882
   D40        2.05465  -0.00030   0.00361  -0.02115  -0.01755   2.03710
   D41       -1.03425  -0.00011   0.00444  -0.01606  -0.01163  -1.04587
   D42       -0.06110   0.00014   0.00517  -0.01962  -0.01445  -0.07555
   D43        3.13319   0.00033   0.00599  -0.01453  -0.00853   3.12467
   D44       -2.08198  -0.00071   0.00281  -0.02571  -0.02292  -2.10490
   D45        1.11231  -0.00053   0.00363  -0.02062  -0.01699   1.09531
   D46       -3.09073   0.00062   0.00209  -0.00170   0.00041  -3.09032
   D47        0.09043   0.00012   0.00041   0.00710   0.00751   0.09794
   D48        0.00475   0.00047   0.00140  -0.00618  -0.00477  -0.00002
   D49       -3.09727  -0.00003  -0.00028   0.00261   0.00233  -3.09494
   D50        3.10163  -0.00051  -0.00186  -0.00324  -0.00512   3.09651
   D51       -0.04473  -0.00015   0.00017  -0.00081  -0.00065  -0.04538
   D52        0.00031  -0.00034  -0.00117   0.00065  -0.00053  -0.00022
   D53        3.13713   0.00002   0.00086   0.00308   0.00394   3.14107
   D54       -0.00815  -0.00044  -0.00113   0.00955   0.00841   0.00025
   D55       -3.11807  -0.00078  -0.00308   0.01597   0.01287  -3.10520
   D56        3.09750   0.00001   0.00038   0.00159   0.00197   3.09947
   D57       -0.01242  -0.00033  -0.00157   0.00801   0.00643  -0.00599
   D58       -0.00551   0.00008   0.00050   0.00540   0.00590   0.00039
   D59        3.11135   0.00045   0.00182   0.00398   0.00580   3.11716
   D60        3.14087  -0.00028  -0.00153   0.00296   0.00142  -3.14090
   D61       -0.02546   0.00009  -0.00022   0.00154   0.00133  -0.02413
   D62        0.00830   0.00022   0.00038  -0.00907  -0.00869  -0.00039
   D63        3.11655   0.00053   0.00245  -0.01584  -0.01337   3.10318
   D64       -3.10792  -0.00017  -0.00098  -0.00763  -0.00861  -3.11652
   D65        0.00034   0.00014   0.00109  -0.01440  -0.01329  -0.01295
   D66        2.92767  -0.00003  -0.00075   0.00399   0.00323   2.93090
   D67        0.65285   0.00003  -0.00390   0.02352   0.01955   0.67240
   D68       -1.22579   0.00088  -0.00130   0.01981   0.01861  -1.20718
   D69       -0.17519  -0.00042  -0.00315   0.01183   0.00866  -0.16653
   D70       -2.45001  -0.00036  -0.00630   0.03136   0.02498  -2.42503
   D71        1.95454   0.00049  -0.00370   0.02765   0.02404   1.97858
   D72       -1.06797  -0.00009   0.01058  -0.09693  -0.08633  -1.15430
   D73        3.07849   0.00010   0.01171  -0.10009  -0.08837   2.99012
   D74        1.05499  -0.00001   0.01163  -0.09982  -0.08818   0.96681
   D75        1.04854  -0.00011   0.01078  -0.09745  -0.08666   0.96188
   D76       -1.08819   0.00008   0.01192  -0.10060  -0.08870  -1.17689
   D77       -3.11170  -0.00003   0.01183  -0.10033  -0.08850   3.08299
   D78        3.12536  -0.00001   0.01133  -0.09792  -0.08660   3.03876
   D79        0.98863   0.00018   0.01246  -0.10107  -0.08863   0.89999
   D80       -1.03488   0.00007   0.01238  -0.10081  -0.08844  -1.12332
   D81       -0.65289   0.00029   0.00358  -0.02908  -0.02552  -0.67840
   D82        2.45295   0.00030   0.00287  -0.03422  -0.03136   2.42159
   D83        1.47820  -0.00006   0.00236  -0.02653  -0.02418   1.45403
   D84       -1.69915  -0.00005   0.00165  -0.03167  -0.03002  -1.72917
   D85       -2.77345   0.00003   0.00235  -0.02545  -0.02311  -2.79655
   D86        0.33239   0.00004   0.00164  -0.03059  -0.02896   0.30343
   D87        3.09167   0.00040   0.00050   0.00424   0.00473   3.09640
   D88       -0.07099   0.00007   0.00034  -0.00015   0.00019  -0.07080
   D89       -0.01923   0.00037   0.00111   0.00866   0.00976  -0.00947
   D90        3.10129   0.00005   0.00095   0.00427   0.00522   3.10651
   D91       -3.09992  -0.00032  -0.00026  -0.00311  -0.00338  -3.10329
   D92        0.03471  -0.00009   0.00024   0.00034   0.00058   0.03529
   D93        0.01400  -0.00032  -0.00080  -0.00704  -0.00784   0.00616
   D94       -3.13456  -0.00008  -0.00030  -0.00358  -0.00388  -3.13844
   D95        0.01765  -0.00029  -0.00102  -0.00720  -0.00822   0.00943
   D96       -2.84548  -0.00071   0.00002  -0.00523  -0.00519  -2.85067
   D97       -3.10458   0.00001  -0.00085  -0.00319  -0.00405  -3.10863
   D98        0.31548  -0.00040   0.00019  -0.00122  -0.00102   0.31446
   D99       -0.00354   0.00015   0.00020   0.00283   0.00302  -0.00051
   D100       3.12032   0.00017   0.00100   0.00080   0.00181   3.12213
   D101      -3.13817  -0.00009  -0.00031  -0.00061  -0.00092  -3.13910
   D102      -0.01432  -0.00006   0.00050  -0.00264  -0.00214  -0.01646
   D103      -0.00844   0.00009   0.00049   0.00259   0.00309  -0.00535
   D104       2.84635   0.00016  -0.00061   0.00147   0.00088   2.84723
   D105      -3.13201   0.00006  -0.00033   0.00465   0.00431  -3.12770
   D106      -0.27722   0.00013  -0.00144   0.00352   0.00210  -0.27513
   D107       0.89784  -0.00056  -0.00244   0.00399   0.00150   0.89934
   D108       2.99737   0.00141   0.00038  -0.01747  -0.01709   2.98028
   D109      -1.21438   0.00081  -0.00261  -0.01368  -0.01631  -1.23068
   D110      -1.90946  -0.00084  -0.00116   0.00575   0.00455  -1.90492
   D111       0.19006   0.00113   0.00166  -0.01571  -0.01404   0.17603
   D112       2.26150   0.00052  -0.00134  -0.01192  -0.01326   2.24825
   D113      -0.43602  -0.00065   0.00139  -0.01676  -0.01486  -0.45088
   D114       1.57673  -0.00030   0.00189  -0.00369  -0.00157   1.57516
   D115       0.84072  -0.00019  -0.01206   0.10366   0.09186   0.93259
   D116      -1.23962   0.00045  -0.01268   0.08463   0.07212  -1.16750
   D117      -2.57110  -0.00124   0.00774  -0.06453  -0.05681  -2.62791
   D118       1.67669  -0.00258   0.00450  -0.04302  -0.03857   1.63812
   D119      -0.52275  -0.00309   0.00688  -0.05210  -0.04538  -0.56812
   D120      -0.67201  -0.00055   0.00756  -0.04408  -0.03649  -0.70851
   D121      -2.70740  -0.00189   0.00432  -0.02257  -0.01826  -2.72566
   D122       1.37634  -0.00240   0.00669  -0.03165  -0.02506   1.35128
   D123       3.09094  -0.00004   0.00074   0.00579   0.00654   3.09748
   D124       1.04786  -0.00015   0.00003   0.00440   0.00445   1.05231
   D125      -1.09273   0.00035   0.00262   0.00334   0.00600  -1.08673
   D126      -1.07653  -0.00014   0.00034   0.00729   0.00763  -1.06890
   D127      -3.11961  -0.00025  -0.00036   0.00590   0.00554  -3.11407
   D128       1.02299   0.00026   0.00222   0.00484   0.00709   1.03007
   D129       0.99703   0.00001   0.00153   0.00660   0.00809   1.00512
   D130      -1.04605  -0.00010   0.00082   0.00520   0.00600  -1.04005
   D131       3.09655   0.00041   0.00341   0.00415   0.00754   3.10409
   D132      -1.04952  -0.00046   0.00721  -0.00866  -0.00147  -1.05099
   D133      -3.11815  -0.00060   0.00611  -0.00736  -0.00130  -3.11945
   D134       1.08554  -0.00048   0.00313  -0.00866  -0.00561   1.07993
   D135       1.07125  -0.00002   0.00872  -0.01012  -0.00138   1.06988
   D136      -0.99738  -0.00015   0.00762  -0.00882  -0.00121  -0.99859
   D137      -3.07688  -0.00003   0.00463  -0.01012  -0.00551  -3.08239
   D138       3.08380   0.00000   0.00950  -0.00873   0.00080   3.08460
   D139       1.01516  -0.00013   0.00841  -0.00743   0.00097   1.01613
   D140      -1.06434  -0.00001   0.00542  -0.00873  -0.00333  -1.06767
   D141       1.40145  -0.00240  -0.00037  -0.03030  -0.03069   1.37076
   D142      -1.70748  -0.00040   0.00806  -0.02497  -0.01688  -1.72436
   D143      -2.75223  -0.00202  -0.00528  -0.03059  -0.03592  -2.78815
   D144       0.42202  -0.00002   0.00315  -0.02526  -0.02210   0.39992
   D145      -0.69062  -0.00169  -0.00407  -0.03169  -0.03578  -0.72641
   D146       2.48363   0.00031   0.00436  -0.02637  -0.02197   2.46166
   D147       2.45829  -0.00210  -0.00045   0.06049   0.06018   2.51847
   D148      -0.71588  -0.00405  -0.00893   0.05522   0.04642  -0.66946
   D149       2.91595  -0.00113  -0.00155   0.02638   0.02481   2.94076
   D150      -0.06702  -0.00033   0.00040  -0.00450  -0.00413  -0.07116
   D151      -0.19345   0.00081   0.00660   0.03149   0.03813  -0.15533
   D152       3.10676   0.00160   0.00856   0.00061   0.00919   3.11594
   D153       2.68839  -0.00183  -0.00244  -0.08421  -0.08663   2.60175
   D154      -1.60433  -0.00173  -0.00184  -0.07480  -0.07651  -1.68084
   D155       0.69999  -0.00270  -0.00185  -0.08025  -0.08200   0.61800
         Item               Value     Threshold  Converged?
 Maximum Force            0.007227     0.000450     NO 
 RMS     Force            0.000928     0.000300     NO 
 Maximum Displacement     0.245041     0.001800     NO 
 RMS     Displacement     0.045896     0.001200     NO 
 Predicted change in Energy=-5.258665D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.281687    0.911828    0.913965
      2          6           0       -4.797432    1.053165   -0.538209
      3          6           0       -4.755053   -0.261763   -1.358142
      4          6           0       -3.359128   -0.764560   -1.711237
      5          8           0       -2.498441    0.147241   -2.159032
      6          8           0       -3.041854   -1.996221   -1.594777
      7          6           0       -1.277664    5.110937    1.473466
      8          6           0       -1.191651    4.603753    0.012165
      9          6           0       -0.337491    3.376065   -0.101115
     10          6           0       -0.618047    2.077064   -0.485764
     11          7           0        1.015470    3.364803    0.271795
     12          6           0        1.510369    2.101002    0.111020
     13          7           0        0.541201    1.291721   -0.349461
     14          6           0        5.890657    0.989253    1.630852
     15          6           0        6.102753   -0.217185    0.680966
     16          6           0        4.848518   -0.589094   -0.069536
     17          6           0        3.519482   -0.625431    0.320587
     18          7           0        4.828483   -0.949749   -1.425790
     19          6           0        3.534751   -1.179987   -1.814467
     20          7           0        2.711807   -0.985700   -0.770746
     21          1           0       -4.898746    0.205622    1.486575
     22          1           0       -4.310743    1.879432    1.433677
     23          1           0       -3.243021    0.553413    0.933064
     24          1           0       -5.838831    1.403531   -0.513711
     25          1           0       -4.219889    1.817721   -1.073215
     26          1           0       -5.280487   -1.070396   -0.836046
     27          1           0       -5.278194   -0.102322   -2.312342
     28          1           0       -1.711215    4.347920    2.131033
     29          1           0       -1.907451    6.005938    1.531468
     30          1           0       -0.290588    5.380306    1.872054
     31          1           0       -2.193966    4.360277   -0.354982
     32          1           0       -0.807127    5.402173   -0.637992
     33          1           0       -1.535688    1.664039   -0.879582
     34          1           0        1.538113    4.165021    0.605395
     35          1           0        2.532295    1.822663    0.305854
     36          1           0        5.679680    1.905247    1.065818
     37          1           0        5.062374    0.807629    2.326612
     38          1           0        6.791991    1.158590    2.230422
     39          1           0        6.462715   -1.077978    1.260705
     40          1           0        6.897879    0.026809   -0.036893
     41          1           0        3.101177   -0.441956    1.296960
     42          1           0        5.642499   -1.025360   -2.024672
     43          1           0        3.234540   -1.455711   -2.813075
     44          8           0       -0.367320   -0.983516   -2.488198
     45          1           0       -0.760222   -1.878655   -2.582582
     46          1           0       -1.428925   -0.311323   -2.424685
     47          6           0       -2.696190   -1.447562    3.443124
     48          1           0       -3.089837   -1.233795    2.445149
     49          1           0       -3.208482   -2.339828    3.831216
     50          1           0       -2.966146   -0.607045    4.094007
     51          6           0       -1.164657   -1.644712    3.434438
     52          1           0       -0.810254   -1.811223    4.459456
     53          1           0       -0.673446   -0.731015    3.069671
     54          6           0       -0.683368   -2.855027    2.575066
     55          1           0       -1.121313   -3.782910    2.965712
     56          1           0        0.407553   -2.939059    2.639559
     57          6           0       -1.059446   -2.667981    1.118252
     58          8           0       -0.381004   -1.895879    0.348828
     59          7           0       -2.153878   -3.279161    0.633751
     60          1           0       -2.505714   -3.005308   -0.307312
     61          1           0       -2.692747   -3.909691    1.213732
     62         30           0        0.667376   -0.708925   -0.852835
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1743820      0.1047469      0.0886742
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2945.0028655246 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19605 LenP2D=   73459.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.64D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999987   -0.003404   -0.001223    0.003722 Ang=  -0.59 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.47611915     A.U. after   11 cycles
            NFock= 11  Conv=0.57D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19605 LenP2D=   73459.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000058820   -0.000342129    0.000175167
      3        6          -0.000380233   -0.000451408   -0.000334118
      4        6           0.000129609   -0.002031135    0.002020860
      5        8           0.001496961    0.000582379   -0.000351415
      6        8          -0.001224820    0.002688974   -0.000687833
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000489449   -0.000391214    0.000481748
      9        6          -0.000339970    0.000271978    0.000221134
     10        6          -0.000021582   -0.000155905   -0.000941460
     11        7           0.000311964   -0.000078857    0.000076357
     12        6           0.000334377    0.000662227   -0.000871320
     13        7           0.000071571   -0.000394116    0.001041654
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000074202    0.000241236   -0.000492371
     16        6           0.000461922    0.000795243   -0.000269936
     17        6          -0.000462455   -0.001024529    0.000705153
     18        7          -0.000007013   -0.000352298   -0.000090573
     19        6           0.000275500    0.000139785    0.000343665
     20        7           0.000293200   -0.000000875   -0.000991679
     21        1           0.000379014    0.000193313   -0.000555062
     22        1          -0.000385318   -0.000438776   -0.000240451
     23        1          -0.000212541    0.000171132   -0.000039003
     24        1           0.000146076   -0.000071996   -0.000026877
     25        1           0.000317122   -0.000103121   -0.000007077
     26        1           0.000368186    0.000292335    0.000060606
     27        1          -0.000175876    0.000392531   -0.000150850
     28        1           0.000221704   -0.000034129   -0.000263002
     29        1          -0.000074806    0.000006633   -0.000119707
     30        1           0.000193165    0.000260104    0.000145862
     31        1          -0.000057928    0.000072820   -0.000115702
     32        1           0.000292779    0.000051416    0.000098966
     33        1           0.000311660    0.000287320   -0.000122864
     34        1          -0.000065965   -0.000037251   -0.000027672
     35        1          -0.000082037   -0.000054108    0.000017296
     36        1          -0.000318017   -0.000087449    0.000009662
     37        1           0.000262866   -0.000007838    0.000209560
     38        1           0.000012208    0.000349195   -0.000325971
     39        1          -0.000540705   -0.000171931   -0.000001222
     40        1           0.000229260   -0.000372154    0.000077411
     41        1           0.000169288    0.000076855   -0.000027347
     42        1          -0.000036457   -0.000046038    0.000103641
     43        1          -0.000020517    0.000009302   -0.000036706
     44        8          -0.004931808    0.001889980    0.001594849
     45        1           0.003925349   -0.001115735   -0.002362381
     46        1           0.000522425   -0.001627669    0.000500665
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000099464   -0.000156382   -0.000174622
     49        1           0.000359107    0.000361491   -0.000279736
     50        1          -0.000053696    0.000063862   -0.000048332
     51        6           0.000162057   -0.000048825   -0.000401918
     52        1           0.000164410    0.000252358    0.000405332
     53        1          -0.000126197   -0.000490655    0.000044906
     54        6          -0.000299118    0.000261400    0.000114151
     55        1           0.000013409    0.000578707   -0.000179131
     56        1          -0.000099671   -0.000261663    0.000042784
     57        6          -0.002983981   -0.001794066   -0.006022765
     58        8           0.006652708    0.002021096    0.009611856
     59        7           0.001064139    0.000111885   -0.001275561
     60        1          -0.000775349   -0.000462553    0.002328895
     61        1          -0.000718063    0.000389190   -0.000167490
     62       30          -0.004264775   -0.000132710   -0.002976117
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009611856 RMS     0.001303868

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006455677 RMS     0.000664145
 Search for a local minimum.
 Step number  39 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   38   39
 DE= -6.22D-04 DEPred=-5.26D-04 R= 1.18D+00
 TightC=F SS=  1.41D+00  RLast= 4.42D-01 DXNew= 5.0454D+00 1.3259D+00
 Trust test= 1.18D+00 RLast= 4.42D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00000   0.00181   0.00237   0.00260   0.00298
     Eigenvalues ---    0.00327   0.00351   0.00412   0.00506   0.00710
     Eigenvalues ---    0.00805   0.00875   0.01033   0.01166   0.01386
     Eigenvalues ---    0.01643   0.01704   0.01750   0.01911   0.02064
     Eigenvalues ---    0.02172   0.02319   0.02338   0.02359   0.02450
     Eigenvalues ---    0.02511   0.02545   0.02638   0.02723   0.02738
     Eigenvalues ---    0.02890   0.03115   0.03214   0.03496   0.03645
     Eigenvalues ---    0.03985   0.04231   0.04266   0.04575   0.04672
     Eigenvalues ---    0.04942   0.04970   0.05075   0.05273   0.05389
     Eigenvalues ---    0.05397   0.05421   0.05449   0.05494   0.05526
     Eigenvalues ---    0.05544   0.05553   0.05618   0.05623   0.05874
     Eigenvalues ---    0.06730   0.07213   0.07911   0.08525   0.08590
     Eigenvalues ---    0.08906   0.09210   0.09371   0.09482   0.09697
     Eigenvalues ---    0.10038   0.11503   0.11865   0.12134   0.12440
     Eigenvalues ---    0.12730   0.12808   0.12902   0.13165   0.14015
     Eigenvalues ---    0.14398   0.15335   0.15609   0.15834   0.15948
     Eigenvalues ---    0.15972   0.15987   0.15992   0.15995   0.15996
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16003   0.16006
     Eigenvalues ---    0.16009   0.16050   0.16060   0.16152   0.16220
     Eigenvalues ---    0.16240   0.16649   0.17552   0.19093   0.19667
     Eigenvalues ---    0.20339   0.21169   0.22054   0.22426   0.22712
     Eigenvalues ---    0.22874   0.23074   0.23657   0.23727   0.24129
     Eigenvalues ---    0.24427   0.24589   0.25512   0.27624   0.27962
     Eigenvalues ---    0.28269   0.28443   0.28544   0.28981   0.29084
     Eigenvalues ---    0.29406   0.30452   0.32380   0.32585   0.33258
     Eigenvalues ---    0.34326   0.36850   0.36933   0.37108   0.37170
     Eigenvalues ---    0.37197   0.37215   0.37223   0.37224   0.37227
     Eigenvalues ---    0.37228   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37230   0.37231   0.37232
     Eigenvalues ---    0.37233   0.37237   0.37242   0.37253   0.37270
     Eigenvalues ---    0.37348   0.37651   0.39681   0.41328   0.42077
     Eigenvalues ---    0.43847   0.44121   0.47112   0.47193   0.47680
     Eigenvalues ---    0.47693   0.47832   0.50180   0.50565   0.51164
     Eigenvalues ---    0.56444   0.58616   0.59620   0.59880   0.61576
     Eigenvalues ---    0.67928   0.76984   0.84632  11.854231000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   1.79D-07 Eigenvector:
                         D148      D155      D154      D153      D147
   1                    0.44776  -0.44746  -0.44743  -0.44724   0.44612
                          R14      D152       D29      D143      D145
   1                    0.00190  -0.00186  -0.00179   0.00151   0.00147
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    39   38   37
 RFO step:  Lambda=-2.59692859D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.10814   -0.34397    0.23583
 Iteration  1 RMS(Cart)=  0.05124285 RMS(Int)=  0.00646230
 Iteration  2 RMS(Cart)=  0.00698758 RMS(Int)=  0.00114771
 Iteration  3 RMS(Cart)=  0.00114407 RMS(Int)=  0.00045272
 Iteration  4 RMS(Cart)=  0.00004401 RMS(Int)=  0.00045048
 Iteration  5 RMS(Cart)=  0.00000017 RMS(Int)=  0.00045048
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440  -0.00018   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00017   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735  -0.00007   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00007   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114   0.00072   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690  -0.00001   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00015   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00004   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561  -0.00057   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904   0.00003   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00019   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750   0.00010   0.00000   0.00000   0.00000   6.28750
    R1        2.92436  -0.00071  -0.00317   0.00503   0.00213   2.92649
    R2        2.07644  -0.00061  -0.00071  -0.00333  -0.00405   2.07238
    R3        2.07629  -0.00048  -0.00079  -0.00114  -0.00196   2.07433
    R4        2.07668  -0.00026   0.00011  -0.00123  -0.00120   2.07548
    R5        2.92946  -0.00100  -0.00029  -0.00666  -0.00690   2.92255
    R6        2.07687  -0.00016  -0.00040   0.00178   0.00138   2.07825
    R7        2.07383   0.00011   0.00020   0.00276   0.00296   2.07678
    R8        2.88212  -0.00063  -0.00107   0.00439   0.00326   2.88538
    R9        2.07229  -0.00038  -0.00047   0.00043  -0.00005   2.07225
   R10        2.07835   0.00028   0.00017   0.00256   0.00273   2.08108
   R11        2.51602   0.00044   0.00063   0.01446   0.01571   2.53173
   R12        2.41354  -0.00242  -0.00120  -0.02107  -0.02250   2.39104
   R13        2.25561  -0.00102   0.00097   0.00646   0.00822   2.26383
   R14        4.70364   0.00048  -0.01623   0.27309   0.25594   4.95958
   R15        2.92757  -0.00039  -0.00485   0.00369  -0.00124   2.92634
   R16        2.07230  -0.00022   0.00033  -0.00180  -0.00153   2.07077
   R17        2.07097   0.00004   0.00011   0.00115   0.00131   2.07228
   R18        2.07504   0.00029   0.00074   0.00540   0.00618   2.08122
   R19        2.83436  -0.00061  -0.00058  -0.00453  -0.00516   2.82920
   R20        2.06898   0.00008   0.00052   0.00119   0.00172   2.07070
   R21        2.07701   0.00010   0.00056   0.00160   0.00216   2.07917
   R22        2.61443  -0.00029   0.00036  -0.00065  -0.00039   2.61404
   R23        2.65215   0.00019   0.00029   0.00249   0.00278   2.65492
   R24        2.65854  -0.00025  -0.00001   0.00315   0.00311   2.66165
   R25        2.04208  -0.00031  -0.00030  -0.00063  -0.00093   2.04115
   R26        2.58276  -0.00014   0.00031   0.00186   0.00219   2.58495
   R27        1.91301  -0.00007  -0.00004   0.00039   0.00035   1.91336
   R28        2.53974   0.00014   0.00071   0.00137   0.00210   2.54184
   R29        2.03509  -0.00006  -0.00001   0.00032   0.00031   2.03540
   R30        3.90579  -0.00038   0.00166   0.00219   0.00377   3.90956
   R31        2.92923   0.00049  -0.00038   0.00606   0.00572   2.93495
   R32        2.07252  -0.00003   0.00034  -0.00091  -0.00058   2.07194
   R33        2.07278  -0.00009  -0.00004   0.00184   0.00179   2.07457
   R34        2.07058  -0.00014  -0.00008  -0.00083  -0.00091   2.06967
   R35        2.85009  -0.00045  -0.00003  -0.00146  -0.00150   2.84859
   R36        2.07581  -0.00002   0.00034   0.00063   0.00096   2.07677
   R37        2.07619   0.00004   0.00018   0.00158   0.00176   2.07795
   R38        2.61838  -0.00011   0.00054   0.00506   0.00557   2.62395
   R39        2.65229   0.00005  -0.00002  -0.00069  -0.00070   2.65158
   R40        2.65447   0.00003   0.00093   0.00500   0.00591   2.66038
   R41        2.03700  -0.00009  -0.00002  -0.00038  -0.00040   2.03660
   R42        2.58956  -0.00001   0.00008  -0.00124  -0.00115   2.58841
   R43        1.91507  -0.00008   0.00001   0.00016   0.00017   1.91524
   R44        2.53839  -0.00006   0.00004   0.00059   0.00064   2.53903
   R45        2.03825   0.00004   0.00007   0.00032   0.00039   2.03864
   R46        3.90174   0.00014   0.00151   0.00663   0.00812   3.90987
   R47        1.85593  -0.00029  -0.00313  -0.01827  -0.02149   1.83444
   R48        2.37751  -0.00220   0.00448  -0.04642  -0.04126   2.33626
   R49        3.69363   0.00021  -0.00023  -0.00611  -0.00647   3.68716
   R50        2.06716   0.00010   0.00007   0.00486   0.00480   2.07196
   R51        2.07801  -0.00055  -0.00108   0.00173   0.00073   2.07874
   R52        2.07267   0.00003  -0.00033  -0.00057  -0.00091   2.07176
   R53        2.91811  -0.00027  -0.00012   0.00316   0.00316   2.92126
   R54        2.07353   0.00038   0.00095   0.00631   0.00726   2.08079
   R55        2.07800  -0.00048  -0.00122  -0.00147  -0.00269   2.07530
   R56        2.94883  -0.00038  -0.00091  -0.00353  -0.00442   2.94441
   R57        2.07471  -0.00055  -0.00069  -0.00090  -0.00159   2.07313
   R58        2.07124  -0.00007  -0.00081   0.00329   0.00248   2.07372
   R59        2.86512  -0.00065  -0.00067  -0.00092  -0.00170   2.86342
   R60        2.42625  -0.00060  -0.00034  -0.00166  -0.00208   2.42417
   R61        2.53960  -0.00006   0.00116   0.00221   0.00337   2.54297
   R62        3.75668  -0.00046  -0.00390   0.00514   0.00116   3.75785
   R63        1.96784  -0.00205  -0.00310  -0.02116  -0.02426   1.94358
   R64        1.91257   0.00008   0.00020   0.00051   0.00071   1.91329
    A1        1.93966  -0.00039  -0.00127  -0.00494  -0.00629   1.93338
    A2        1.93331  -0.00008  -0.00055   0.00332   0.00271   1.93602
    A3        1.94024   0.00008   0.00034  -0.00203  -0.00174   1.93850
    A4        1.88037   0.00015  -0.00062   0.00508   0.00451   1.88488
    A5        1.88820   0.00011   0.00054  -0.00129  -0.00070   1.88750
    A6        1.87969   0.00015   0.00163   0.00012   0.00183   1.88152
    A7        1.99298  -0.00077  -0.00022  -0.00909  -0.00935   1.98363
    A8        1.90075   0.00026  -0.00028   0.00079   0.00054   1.90129
    A9        1.92380   0.00018  -0.00206   0.00658   0.00450   1.92830
   A10        1.88400   0.00006   0.00248  -0.00113   0.00135   1.88535
   A11        1.89516   0.00034  -0.00063   0.00451   0.00389   1.89905
   A12        1.86235  -0.00003   0.00090  -0.00138  -0.00050   1.86186
   A13        2.01209  -0.00049  -0.00238   0.00387   0.00127   2.01336
   A14        1.93967  -0.00009  -0.00036  -0.00537  -0.00571   1.93396
   A15        1.89961   0.00005  -0.00006   0.00581   0.00584   1.90545
   A16        1.88144   0.00013   0.00033  -0.00152  -0.00113   1.88032
   A17        1.85698   0.00034   0.00075   0.00133   0.00216   1.85914
   A18        1.86717   0.00010   0.00208  -0.00451  -0.00245   1.86472
   A19        2.03059   0.00027  -0.00263  -0.00447  -0.00746   2.02313
   A20        2.12254  -0.00019   0.00314  -0.00226   0.00047   2.12301
   A21        2.12999  -0.00008  -0.00046   0.00640   0.00635   2.13634
   A22        1.97250  -0.00033  -0.00074  -0.00191  -0.00033   1.97217
   A23        1.71730   0.00021   0.00265  -0.03125  -0.03010   1.68720
   A24        1.93882  -0.00031  -0.00108  -0.00395  -0.00499   1.93383
   A25        1.92751  -0.00016  -0.00210  -0.00250  -0.00461   1.92290
   A26        1.95282   0.00021   0.00033  -0.00103  -0.00070   1.95211
   A27        1.88526   0.00022   0.00198   0.00299   0.00496   1.89022
   A28        1.88433   0.00008   0.00059   0.00521   0.00581   1.89013
   A29        1.87238  -0.00002   0.00045  -0.00030   0.00008   1.87246
   A30        1.95070  -0.00080  -0.00253  -0.00467  -0.00732   1.94338
   A31        1.91589   0.00014  -0.00108   0.00795   0.00688   1.92277
   A32        1.91726   0.00028  -0.00096  -0.00071  -0.00163   1.91563
   A33        1.89020   0.00023   0.00067   0.00639   0.00710   1.89730
   A34        1.92910   0.00023   0.00185  -0.00457  -0.00273   1.92637
   A35        1.85820  -0.00005   0.00229  -0.00412  -0.00183   1.85637
   A36        2.31047  -0.00035  -0.00213   0.00229   0.00008   2.31055
   A37        2.13589   0.00022   0.00164  -0.00327  -0.00154   2.13435
   A38        1.83571   0.00012   0.00043   0.00121   0.00161   1.83733
   A39        1.90721  -0.00004  -0.00020  -0.00058  -0.00076   1.90645
   A40        2.25543  -0.00007  -0.00031   0.00087   0.00057   2.25600
   A41        2.11961   0.00014   0.00054  -0.00050   0.00004   2.11965
   A42        1.90206  -0.00012  -0.00041  -0.00081  -0.00126   1.90080
   A43        2.18821   0.00002   0.00016  -0.00023  -0.00005   2.18816
   A44        2.19292   0.00009   0.00025   0.00103   0.00129   2.19421
   A45        1.91345  -0.00008   0.00016   0.00001   0.00014   1.91359
   A46        2.16678   0.00011   0.00013   0.00055   0.00068   2.16745
   A47        2.20266  -0.00002  -0.00025  -0.00037  -0.00063   2.20203
   A48        1.86634   0.00011   0.00000   0.00018   0.00006   1.86641
   A49        2.17372  -0.00075   0.00079  -0.01095  -0.01053   2.16319
   A50        2.24246   0.00064  -0.00074   0.00946   0.00866   2.25112
   A51        1.93976  -0.00007  -0.00094  -0.00043  -0.00137   1.93840
   A52        1.94245   0.00017   0.00056   0.00140   0.00196   1.94441
   A53        1.92096   0.00014   0.00008   0.00251   0.00257   1.92353
   A54        1.89635  -0.00007   0.00040  -0.00231  -0.00189   1.89445
   A55        1.88713  -0.00009  -0.00036   0.00181   0.00144   1.88857
   A56        1.87515  -0.00008   0.00028  -0.00310  -0.00282   1.87233
   A57        1.96391   0.00005   0.00056   0.00635   0.00687   1.97078
   A58        1.90850   0.00001  -0.00109   0.00413   0.00303   1.91154
   A59        1.90347   0.00022   0.00065  -0.00351  -0.00284   1.90064
   A60        1.91974  -0.00016  -0.00073   0.00129   0.00053   1.92027
   A61        1.90867  -0.00012   0.00032  -0.00535  -0.00501   1.90366
   A62        1.85637   0.00000   0.00029  -0.00353  -0.00325   1.85312
   A63        2.29699  -0.00032   0.00054   0.00650   0.00700   2.30399
   A64        2.16047   0.00026  -0.00017  -0.00497  -0.00510   2.15536
   A65        1.82517   0.00006  -0.00042  -0.00121  -0.00166   1.82352
   A66        1.91718  -0.00007   0.00012  -0.00164  -0.00154   1.91564
   A67        2.24310  -0.00012  -0.00113   0.00290   0.00177   2.24487
   A68        2.12263   0.00019   0.00099  -0.00107  -0.00008   2.12255
   A69        1.90788  -0.00004   0.00058   0.00281   0.00336   1.91124
   A70        2.18800  -0.00003  -0.00054  -0.00188  -0.00242   2.18558
   A71        2.18730   0.00007  -0.00003  -0.00096  -0.00099   2.18631
   A72        1.91103  -0.00003  -0.00006   0.00002  -0.00006   1.91098
   A73        2.17527   0.00002   0.00045  -0.00012   0.00034   2.17561
   A74        2.19671   0.00000  -0.00038   0.00004  -0.00032   2.19639
   A75        1.86346   0.00007  -0.00018  -0.00013  -0.00033   1.86314
   A76        2.17226  -0.00101  -0.00003  -0.00618  -0.00630   2.16595
   A77        2.20822   0.00097  -0.00028   0.00915   0.00894   2.21716
   A78        1.72566   0.00059   0.00011   0.01082   0.01260   1.73826
   A79        2.00449   0.00234   0.00229   0.04042   0.04280   2.04729
   A80        1.90645  -0.00083   0.00101  -0.01374  -0.01594   1.89051
   A81        1.95156  -0.00113   0.00485  -0.08038  -0.07424   1.87732
   A82        2.90681   0.00103  -0.00562   0.05816   0.05000   2.95682
   A83        1.88904   0.00006   0.00148  -0.00972  -0.00821   1.88083
   A84        1.87871   0.00008  -0.00087   0.00690   0.00611   1.88482
   A85        1.95705  -0.00025  -0.00230   0.00311   0.00084   1.95789
   A86        1.87309   0.00007   0.00083   0.00225   0.00304   1.87613
   A87        1.93954  -0.00013  -0.00103   0.00038  -0.00073   1.93881
   A88        1.92334   0.00020   0.00202  -0.00284  -0.00086   1.92248
   A89        1.91183   0.00035   0.00307  -0.00561  -0.00247   1.90936
   A90        1.91646  -0.00004   0.00098  -0.00013   0.00079   1.91725
   A91        1.99108  -0.00044  -0.00738   0.01171   0.00432   1.99540
   A92        1.86679  -0.00014  -0.00098   0.00429   0.00331   1.87010
   A93        1.87249   0.00037   0.00412  -0.01083  -0.00672   1.86577
   A94        1.90076  -0.00007   0.00058   0.00002   0.00060   1.90137
   A95        1.91402   0.00103  -0.00357   0.00917   0.00577   1.91979
   A96        1.91139   0.00014   0.00453  -0.00507  -0.00052   1.91087
   A97        1.93582  -0.00213  -0.00274  -0.00263  -0.00574   1.93008
   A98        1.88735  -0.00029   0.00076  -0.00161  -0.00090   1.88645
   A99        1.92539   0.00030  -0.00154   0.00742   0.00600   1.93139
   A100       1.88902   0.00099   0.00276  -0.00760  -0.00471   1.88431
   A101       2.11641  -0.00172   0.00417  -0.01638  -0.01231   2.10410
   A102       2.08553  -0.00073  -0.00340   0.00041  -0.00320   2.08234
   A103       2.08032   0.00240  -0.00139   0.01500   0.01339   2.09372
   A104       3.13477  -0.00646   0.00073   0.00272   0.00354   3.13832
   A105       2.07299   0.00082   0.00211   0.00391   0.00511   2.07811
   A106       2.10636   0.00000   0.00133  -0.00399  -0.00357   2.10279
   A107       2.09649  -0.00097  -0.00338  -0.00912  -0.01343   2.08307
   A108       1.75231   0.00093   0.00086  -0.01239  -0.01194   1.74037
   A109       1.88330  -0.00047   0.00001  -0.01884  -0.01931   1.86399
   A110       1.98072  -0.00137   0.00146   0.01625   0.01769   1.99841
   A111       2.13957  -0.00099   0.00168  -0.01854  -0.01695   2.12263
   A112       2.00217  -0.00090  -0.00029   0.01125   0.01125   2.01341
   A113       1.71398   0.00249  -0.00351   0.02282   0.01924   1.73322
    D1       -1.07881   0.00024  -0.01155   0.06080   0.04919  -1.02961
    D2        1.02817  -0.00001  -0.00871   0.05387   0.04513   1.07330
    D3        3.06571   0.00020  -0.00897   0.05641   0.04742   3.11313
    D4        3.11466   0.00035  -0.00958   0.05545   0.04588  -3.12264
    D5       -1.06154   0.00010  -0.00674   0.04853   0.04182  -1.01973
    D6        0.97599   0.00032  -0.00700   0.05106   0.04411   1.02010
    D7        1.02543   0.00016  -0.01149   0.05443   0.04292   1.06836
    D8        3.13241  -0.00009  -0.00865   0.04750   0.03886  -3.11192
    D9       -1.11324   0.00013  -0.00891   0.05004   0.04115  -1.07209
   D10       -1.20775   0.00008   0.00309   0.01815   0.02132  -1.18643
   D11        0.93948  -0.00019   0.00142   0.01471   0.01614   0.95562
   D12        2.99135  -0.00008   0.00372   0.00961   0.01337   3.00472
   D13        2.95916   0.00021   0.00179   0.02389   0.02572   2.98488
   D14       -1.17680  -0.00006   0.00012   0.02045   0.02054  -1.15625
   D15        0.87508   0.00005   0.00241   0.01535   0.01777   0.89285
   D16        0.94646   0.00003  -0.00023   0.02377   0.02357   0.97003
   D17        3.09369  -0.00023  -0.00191   0.02033   0.01839   3.11208
   D18       -1.13762  -0.00012   0.00039   0.01523   0.01562  -1.12200
   D19       -0.78207  -0.00058  -0.00098   0.02867   0.02770  -0.75436
   D20        2.37134  -0.00009  -0.00403   0.05960   0.05539   2.42673
   D21       -2.95992  -0.00022   0.00094   0.03417   0.03521  -2.92471
   D22        0.19348   0.00027  -0.00210   0.06511   0.06290   0.25638
   D23        1.32539  -0.00057  -0.00199   0.03943   0.03751   1.36290
   D24       -1.80439  -0.00008  -0.00504   0.07037   0.06519  -1.73919
   D25       -3.13397   0.00036  -0.00043   0.01914   0.01663  -3.11734
   D26       -0.00425  -0.00013   0.00266  -0.01200  -0.01133  -0.01558
   D27        3.04779  -0.00050   0.00252  -0.03233  -0.03144   3.01635
   D28       -0.08132   0.00001  -0.00068   0.00045  -0.00185  -0.08316
   D29       -0.53945  -0.00096   0.00277  -0.17393  -0.17012  -0.70956
   D30        0.45486  -0.00054  -0.00111   0.03202   0.03286   0.48772
   D31       -1.04821   0.00008  -0.01315   0.05110   0.03798  -1.01023
   D32        1.04946  -0.00004  -0.01467   0.06143   0.04674   1.09620
   D33        3.08706   0.00014  -0.01308   0.06068   0.04760   3.13465
   D34       -3.13967   0.00012  -0.01356   0.05157   0.03800  -3.10167
   D35       -1.04200  -0.00001  -0.01507   0.06190   0.04677  -0.99523
   D36        0.99559   0.00018  -0.01348   0.06115   0.04762   1.04321
   D37        1.05911   0.00011  -0.01292   0.05430   0.04144   1.10055
   D38       -3.12641  -0.00001  -0.01444   0.06463   0.05021  -3.07621
   D39       -1.08882   0.00017  -0.01285   0.06388   0.05106  -1.03776
   D40        2.03710  -0.00027   0.00306  -0.02908  -0.02612   2.01098
   D41       -1.04587  -0.00013   0.00484  -0.03518  -0.03040  -1.07627
   D42       -0.07555  -0.00011   0.00553  -0.04031  -0.03480  -0.11035
   D43        3.12467   0.00003   0.00731  -0.04640  -0.03907   3.08559
   D44       -2.10490  -0.00031   0.00137  -0.03653  -0.03519  -2.14010
   D45        1.09531  -0.00017   0.00315  -0.04263  -0.03947   1.05584
   D46       -3.09032   0.00077   0.00291   0.00725   0.01019  -3.08013
   D47        0.09794   0.00011   0.00137   0.01257   0.01388   0.11182
   D48       -0.00002   0.00065   0.00140   0.01246   0.01387   0.01385
   D49       -3.09494  -0.00001  -0.00013   0.01777   0.01755  -3.07739
   D50        3.09651  -0.00041  -0.00311   0.00331   0.00018   3.09669
   D51       -0.04538  -0.00022   0.00016  -0.00580  -0.00569  -0.05107
   D52       -0.00022  -0.00028  -0.00166  -0.00143  -0.00308  -0.00330
   D53        3.14107  -0.00010   0.00161  -0.01055  -0.00894   3.13213
   D54        0.00025  -0.00080  -0.00064  -0.01913  -0.01979  -0.01954
   D55       -3.10520  -0.00081  -0.00284   0.01662   0.01349  -3.09172
   D56        3.09947  -0.00020   0.00074  -0.02391  -0.02312   3.07636
   D57       -0.00599  -0.00021  -0.00146   0.01184   0.01016   0.00418
   D58        0.00039  -0.00021   0.00133  -0.01067  -0.00937  -0.00898
   D59        3.11716   0.00026   0.00312  -0.00319  -0.00013   3.11703
   D60       -3.14090  -0.00040  -0.00195  -0.00152  -0.00348   3.13880
   D61       -0.02413   0.00007  -0.00015   0.00595   0.00576  -0.01837
   D62       -0.00039   0.00061  -0.00042   0.01809   0.01770   0.01731
   D63        3.10318   0.00059   0.00191  -0.02010  -0.01836   3.08481
   D64       -3.11652   0.00013  -0.00227   0.01041   0.00820  -3.10832
   D65       -0.01295   0.00010   0.00007  -0.02778  -0.02786  -0.04081
   D66        2.93090   0.00017  -0.00068  -0.02108  -0.02161   2.90929
   D67        0.67240   0.00104  -0.00325   0.01705   0.01347   0.68587
   D68       -1.20718  -0.00100   0.00022  -0.00734  -0.00688  -1.21406
   D69       -0.16653   0.00017  -0.00338   0.02296   0.01968  -0.14685
   D70       -2.42503   0.00104  -0.00595   0.06108   0.05476  -2.37027
   D71        1.97858  -0.00100  -0.00248   0.03669   0.03441   2.01299
   D72       -1.15430   0.00015   0.00519  -0.04319  -0.03800  -1.19230
   D73        2.99012   0.00031   0.00652  -0.05213  -0.04562   2.94450
   D74        0.96681   0.00019   0.00643  -0.04823  -0.04182   0.92499
   D75        0.96188   0.00013   0.00544  -0.04547  -0.04001   0.92186
   D76       -1.17689   0.00029   0.00677  -0.05441  -0.04763  -1.22452
   D77        3.08299   0.00016   0.00668  -0.05051  -0.04383   3.03916
   D78        3.03876   0.00022   0.00619  -0.04682  -0.04061   2.99814
   D79        0.89999   0.00038   0.00753  -0.05576  -0.04823   0.85176
   D80       -1.12332   0.00025   0.00743  -0.05186  -0.04443  -1.16775
   D81       -0.67840  -0.00001   0.00216  -0.06813  -0.06597  -0.74437
   D82        2.42159   0.00014   0.00055  -0.05637  -0.05583   2.36576
   D83        1.45403  -0.00008   0.00062  -0.05751  -0.05688   1.39714
   D84       -1.72917   0.00007  -0.00098  -0.04575  -0.04674  -1.77591
   D85       -2.79655  -0.00023   0.00073  -0.06415  -0.06340  -2.85995
   D86        0.30343  -0.00009  -0.00088  -0.05239  -0.05326   0.25017
   D87        3.09640  -0.00017   0.00120  -0.00533  -0.00410   3.09230
   D88       -0.07080   0.00003   0.00049   0.00355   0.00409  -0.06672
   D89       -0.00947  -0.00030   0.00258  -0.01531  -0.01273  -0.02220
   D90        3.10651  -0.00010   0.00187  -0.00643  -0.00454   3.10197
   D91       -3.10329   0.00014  -0.00072   0.00600   0.00535  -3.09794
   D92        0.03529   0.00001   0.00040  -0.00295  -0.00251   0.03278
   D93        0.00616   0.00024  -0.00195   0.01528   0.01334   0.01951
   D94       -3.13844   0.00011  -0.00083   0.00632   0.00548  -3.13295
   D95        0.00943   0.00025  -0.00229   0.00993   0.00765   0.01707
   D96       -2.85067  -0.00007  -0.00053  -0.00177  -0.00226  -2.85293
   D97       -3.10863   0.00007  -0.00161   0.00170   0.00010  -3.10853
   D98        0.31446  -0.00025   0.00015  -0.01000  -0.00981   0.30465
   D99       -0.00051  -0.00010   0.00060  -0.00977  -0.00918  -0.00969
   D100       3.12213  -0.00016   0.00157  -0.01283  -0.01127   3.11086
   D101      -3.13910   0.00004  -0.00052  -0.00081  -0.00131  -3.14041
   D102      -0.01646  -0.00002   0.00046  -0.00388  -0.00341  -0.01986
   D103      -0.00535  -0.00009   0.00101  -0.00001   0.00098  -0.00437
   D104       2.84723  -0.00018  -0.00075   0.00875   0.00800   2.85523
   D105      -3.12770  -0.00003   0.00001   0.00310   0.00310  -3.12460
   D106      -0.27513  -0.00012  -0.00175   0.01186   0.01012  -0.26501
   D107       0.89934  -0.00011  -0.00319   0.02607   0.02280   0.92214
   D108       2.98028  -0.00052  -0.00132  -0.01960  -0.02088   2.95940
   D109      -1.23068   0.00139  -0.00535   0.00887   0.00354  -1.22714
   D110      -1.90492  -0.00025  -0.00111   0.01427   0.01309  -1.89183
   D111       0.17603  -0.00067   0.00076  -0.03140  -0.03059   0.14543
   D112       2.24825   0.00125  -0.00327  -0.00293  -0.00617   2.24208
   D113      -0.45088   0.00071   0.00031  -0.02136  -0.01792  -0.46881
   D114       1.57516   0.00103   0.00243  -0.01488  -0.01091   1.56425
   D115       0.93259   0.00094  -0.00662   0.23936   0.23357   1.16616
   D116      -1.16750  -0.00168  -0.00961   0.19375   0.18531  -0.98219
   D117      -2.62791  -0.00131   0.00449  -0.12278  -0.11820  -2.74610
   D118       1.63812  -0.00150   0.00202  -0.07735  -0.07558   1.56254
   D119      -0.56812  -0.00187   0.00454  -0.10107  -0.09689  -0.66501
   D120      -0.70851   0.00017   0.00644  -0.09621  -0.08943  -0.79794
   D121      -2.72566  -0.00002   0.00396  -0.05078  -0.04681  -2.77247
   D122       1.35128  -0.00039   0.00648  -0.07450  -0.06812   1.28315
   D123       3.09748  -0.00003   0.00172  -0.00245  -0.00071   3.09677
   D124       1.05231  -0.00004   0.00053  -0.00429  -0.00374   1.04857
   D125      -1.08673   0.00040   0.00425  -0.01256  -0.00824  -1.09497
   D126      -1.06890  -0.00023   0.00129  -0.01251  -0.01119  -1.08009
   D127      -3.11407  -0.00024   0.00010  -0.01434  -0.01422  -3.12829
   D128       1.03007   0.00020   0.00382  -0.02262  -0.01871   1.01136
   D129       1.00512  -0.00009   0.00297  -0.01129  -0.00842   0.99670
   D130      -1.04005  -0.00010   0.00178  -0.01313  -0.01144  -1.05150
   D131       3.10409   0.00034   0.00550  -0.02140  -0.01594   3.08815
   D132      -1.05099  -0.00026   0.00975  -0.00575   0.00393  -1.04706
   D133      -3.11945  -0.00060   0.00826  -0.00623   0.00188  -3.11757
   D134       1.07993  -0.00060   0.00369   0.00805   0.01156   1.09149
   D135       1.06988   0.00016   0.01182  -0.01312  -0.00125   1.06862
   D136      -0.99859  -0.00018   0.01033  -0.01360  -0.00330  -1.00189
   D137      -3.08239  -0.00017   0.00577   0.00067   0.00638  -3.07601
   D138       3.08460   0.00016   0.01314  -0.01378  -0.00060   3.08400
   D139       1.01613  -0.00018   0.01165  -0.01427  -0.00265   1.01348
   D140      -1.06767  -0.00018   0.00708   0.00001   0.00703  -1.06063
   D141       1.37076  -0.00140  -0.00382  -0.01838  -0.02217   1.34859
   D142      -1.72436  -0.00021   0.00925   0.00584   0.01501  -1.70934
   D143      -2.78815  -0.00133  -0.01113  -0.00353  -0.01467  -2.80282
   D144       0.39992  -0.00014   0.00194   0.02070   0.02251   0.42243
   D145      -0.72641  -0.00092  -0.00945  -0.00576  -0.01516  -0.74157
   D146       2.46166   0.00027   0.00362   0.01847   0.02202   2.48368
   D147       2.51847   0.00007   0.00589   0.10035   0.10662   2.62509
   D148      -0.66946  -0.00120  -0.00724   0.07582   0.06876  -0.60070
   D149       2.94076  -0.00153   0.00055  -0.03661  -0.03620   2.90456
   D150      -0.07116  -0.00015   0.00010   0.04503   0.04483  -0.02633
   D151      -0.15533  -0.00025   0.01319  -0.01206   0.00144  -0.15388
   D152       3.11594   0.00113   0.01275   0.06958   0.08247  -3.08478
   D153       2.60175  -0.00017  -0.01273  -0.11463  -0.12725   2.47451
   D154      -1.68084  -0.00055  -0.01079  -0.11150  -0.12222  -1.80306
   D155       0.61800  -0.00049  -0.01141  -0.11098  -0.12201   0.49598
         Item               Value     Threshold  Converged?
 Maximum Force            0.006421     0.000450     NO 
 RMS     Force            0.000674     0.000300     NO 
 Maximum Displacement     0.293938     0.001800     NO 
 RMS     Displacement     0.057171     0.001200     NO 
 Predicted change in Energy=-8.939483D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.247102    0.915591    0.942320
      2          6           0       -4.785622    1.097551   -0.498218
      3          6           0       -4.764456   -0.201438   -1.337258
      4          6           0       -3.375952   -0.726142   -1.695167
      5          8           0       -2.487880    0.193391   -2.096004
      6          8           0       -3.102475   -1.960884   -1.655596
      7          6           0       -1.225971    5.101603    1.507812
      8          6           0       -1.127803    4.624645    0.037818
      9          6           0       -0.290916    3.388795   -0.079428
     10          6           0       -0.588881    2.093851   -0.463919
     11          7           0        1.065815    3.363825    0.284543
     12          6           0        1.545023    2.092958    0.122073
     13          7           0        0.559402    1.291117   -0.319349
     14          6           0        5.929101    0.955124    1.605537
     15          6           0        6.093690   -0.287148    0.688030
     16          6           0        4.833879   -0.632248   -0.064347
     17          6           0        3.501467   -0.674277    0.324155
     18          7           0        4.812865   -0.967725   -1.426648
     19          6           0        3.519183   -1.172788   -1.827267
     20          7           0        2.693139   -0.997700   -0.782162
     21          1           0       -4.834267    0.165130    1.485188
     22          1           0       -4.300147    1.857995    1.502657
     23          1           0       -3.198612    0.588715    0.933508
     24          1           0       -5.824988    1.453516   -0.448369
     25          1           0       -4.212430    1.871060   -1.028226
     26          1           0       -5.303305   -1.006194   -0.822954
     27          1           0       -5.287808   -0.025173   -2.290050
     28          1           0       -1.644725    4.314661    2.145110
     29          1           0       -1.875240    5.982627    1.576990
     30          1           0       -0.242371    5.387404    1.912523
     31          1           0       -2.127185    4.411154   -0.357603
     32          1           0       -0.712498    5.429195   -0.587301
     33          1           0       -1.508749    1.694484   -0.865208
     34          1           0        1.600508    4.160268    0.608510
     35          1           0        2.564995    1.802169    0.309740
     36          1           0        5.799835    1.868406    1.012789
     37          1           0        5.065111    0.847696    2.274253
     38          1           0        6.815471    1.079413    2.236732
     39          1           0        6.420425   -1.147086    1.289286
     40          1           0        6.900966   -0.092999   -0.032900
     41          1           0        3.080786   -0.512541    1.303113
     42          1           0        5.628519   -1.037403   -2.024171
     43          1           0        3.220314   -1.416163   -2.834867
     44          8           0       -0.362146   -0.896299   -2.507132
     45          1           0       -0.710087   -1.777434   -2.718994
     46          1           0       -1.425967   -0.277745   -2.388396
     47          6           0       -2.656222   -1.462351    3.450639
     48          1           0       -3.070737   -1.211327    2.467108
     49          1           0       -3.191826   -2.347400    3.824618
     50          1           0       -2.875222   -0.632140    4.132348
     51          6           0       -1.132549   -1.717133    3.394004
     52          1           0       -0.757537   -1.919089    4.409393
     53          1           0       -0.617270   -0.817636    3.031452
     54          6           0       -0.717000   -2.929694    2.508147
     55          1           0       -1.176357   -3.849235    2.891500
     56          1           0        0.372853   -3.052745    2.544019
     57          6           0       -1.113582   -2.695577    1.064571
     58          8           0       -0.423077   -1.914585    0.316998
     59          7           0       -2.253366   -3.238081    0.598264
     60          1           0       -2.629307   -2.913539   -0.302376
     61          1           0       -2.829773   -3.815952    1.197356
     62         30           0        0.645618   -0.707435   -0.847081
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1745424      0.1049535      0.0885388
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2945.7330030725 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19607 LenP2D=   73482.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.65D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999968   -0.006205   -0.001348    0.004938 Ang=  -0.92 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.47605999     A.U. after   11 cycles
            NFock= 11  Conv=0.90D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19607 LenP2D=   73482.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000030495    0.001003303    0.000619162
      3        6          -0.000236383   -0.000672100   -0.000153872
      4        6          -0.001642420    0.015591787   -0.003806620
      5        8          -0.003647724   -0.004464308    0.002140328
      6        8           0.002559756   -0.008648609    0.002307782
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000228347    0.001397479   -0.000529944
      9        6           0.001360127   -0.000756613   -0.001303425
     10        6           0.001065884   -0.000216463    0.001119924
     11        7          -0.000331201   -0.001273623   -0.000780483
     12        6          -0.001298657    0.000107477    0.000624092
     13        7           0.000515930    0.000956811   -0.001241545
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.001246279    0.000732042    0.000166657
     16        6          -0.002660754   -0.000951601    0.000098894
     17        6           0.001142411   -0.000100533   -0.001918397
     18        7           0.000701564    0.001059737   -0.000938702
     19        6          -0.000571872   -0.000207860    0.000973446
     20        7           0.001179337   -0.000414508    0.001243573
     21        1          -0.000737965   -0.000331066    0.000547940
     22        1          -0.000345109   -0.000103235    0.000102446
     23        1           0.000223561    0.000131210    0.000003789
     24        1           0.000457245   -0.000207471    0.000055769
     25        1          -0.000048679   -0.000952028    0.000807736
     26        1           0.000094942   -0.000197515   -0.000183860
     27        1           0.000650619    0.000162735    0.000538089
     28        1          -0.000046005    0.000154810    0.000544109
     29        1           0.000161718   -0.000379144    0.000519625
     30        1          -0.001729804   -0.000698940   -0.000621421
     31        1           0.000478508   -0.000329483    0.000744049
     32        1          -0.000316598   -0.000222029    0.000302146
     33        1          -0.000472073   -0.000250719    0.000259028
     34        1          -0.000101090   -0.000247167   -0.000037160
     35        1          -0.000214321   -0.000061281    0.000176057
     36        1          -0.000365313    0.000058325   -0.000050783
     37        1           0.000600192   -0.000263567   -0.000226067
     38        1           0.000621733    0.000324848   -0.000551835
     39        1          -0.001034685    0.000315318    0.000104001
     40        1           0.000024126   -0.000454972    0.000617943
     41        1           0.000105643    0.000237749    0.000200070
     42        1          -0.000095477    0.000110520    0.000073165
     43        1           0.000087442   -0.000157360    0.000188349
     44        8          -0.001264197    0.006509582    0.003221525
     45        1           0.001948777   -0.010218697   -0.005003250
     46        1           0.000243730    0.002435865    0.000139887
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000951960    0.000332389    0.001520802
     49        1           0.000572539    0.000542370    0.000403865
     50        1          -0.000350652    0.000233250   -0.000289260
     51        6          -0.000508045   -0.001209368    0.003328646
     52        1          -0.000509291    0.001402119   -0.001654278
     53        1           0.000213842    0.000204473    0.000059616
     54        6           0.001972465   -0.001247708   -0.000980982
     55        1          -0.000429188    0.000326966   -0.000066037
     56        1          -0.000922324   -0.000289508    0.000426991
     57        6          -0.006626989    0.000645996   -0.002763006
     58        8           0.006884335    0.000627442    0.006159500
     59        7           0.003288449    0.000755354    0.008577670
     60        1          -0.001225210   -0.000088025   -0.009240674
     61        1           0.001004476   -0.001142722   -0.000363161
     62       30          -0.002623230    0.000554168   -0.002435625
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015591787 RMS     0.002303550

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010179115 RMS     0.001323895
 Search for a local minimum.
 Step number  40 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   38   40   39
 DE=  5.92D-05 DEPred=-8.94D-04 R=-6.62D-02
 Trust test=-6.62D-02 RLast= 6.60D-01 DXMaxT set to 1.50D+00
 ITU= -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.51733.
 Iteration  1 RMS(Cart)=  0.02912778 RMS(Int)=  0.00320334
 Iteration  2 RMS(Cart)=  0.00088577 RMS(Int)=  0.00012195
 Iteration  3 RMS(Cart)=  0.00000248 RMS(Int)=  0.00012192
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00012192
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440  -0.00037   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106  -0.00005   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735   0.00207   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383  -0.00040   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114  -0.00156   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690  -0.00050   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00156   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00152   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561  -0.00007   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00054   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321   0.00025   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750   0.00228   0.00000   0.00000   0.00000   6.28750
    R1        2.92649  -0.00145  -0.00110   0.00000  -0.00119   2.92531
    R2        2.07238   0.00089   0.00210   0.00000   0.00210   2.07449
    R3        2.07433   0.00000   0.00102   0.00000   0.00102   2.07535
    R4        2.07548   0.00017   0.00062   0.00000   0.00066   2.07614
    R5        2.92255  -0.00030   0.00357   0.00000   0.00356   2.92611
    R6        2.07825  -0.00050  -0.00072   0.00000  -0.00072   2.07753
    R7        2.07678  -0.00105  -0.00153   0.00000  -0.00153   2.07525
    R8        2.88538  -0.00075  -0.00169   0.00000  -0.00166   2.88372
    R9        2.07225   0.00002   0.00002   0.00000   0.00002   2.07227
   R10        2.08108  -0.00072  -0.00141   0.00000  -0.00141   2.07967
   R11        2.53173  -0.00527  -0.00812   0.00000  -0.00828   2.52345
   R12        2.39104   0.01018   0.01164   0.00000   0.01171   2.40275
   R13        2.26383   0.00150  -0.00425   0.00000  -0.00446   2.25937
   R14        4.95958   0.00089  -0.13241   0.00000  -0.13216   4.82742
   R15        2.92634   0.00123   0.00064   0.00000   0.00066   2.92699
   R16        2.07077   0.00019   0.00079   0.00000   0.00080   2.07157
   R17        2.07228  -0.00038  -0.00068   0.00000  -0.00068   2.07160
   R18        2.08122  -0.00194  -0.00320   0.00000  -0.00321   2.07802
   R19        2.82920   0.00178   0.00267   0.00000   0.00268   2.83188
   R20        2.07070  -0.00069  -0.00089   0.00000  -0.00089   2.06981
   R21        2.07917  -0.00045  -0.00112   0.00000  -0.00112   2.07806
   R22        2.61404   0.00007   0.00020   0.00000   0.00023   2.61427
   R23        2.65492  -0.00089  -0.00144   0.00000  -0.00144   2.65349
   R24        2.66165  -0.00055  -0.00161   0.00000  -0.00160   2.66005
   R25        2.04115   0.00036   0.00048   0.00000   0.00048   2.04163
   R26        2.58495  -0.00113  -0.00113   0.00000  -0.00114   2.58381
   R27        1.91336  -0.00026  -0.00018   0.00000  -0.00018   1.91318
   R28        2.54184  -0.00120  -0.00108   0.00000  -0.00109   2.54075
   R29        2.03540  -0.00014  -0.00016   0.00000  -0.00016   2.03524
   R30        3.90956  -0.00015  -0.00195   0.00000  -0.00194   3.90763
   R31        2.93495  -0.00145  -0.00296   0.00000  -0.00296   2.93199
   R32        2.07194   0.00010   0.00030   0.00000   0.00030   2.07224
   R33        2.07457  -0.00059  -0.00093   0.00000  -0.00092   2.07365
   R34        2.06967   0.00015   0.00047   0.00000   0.00046   2.07013
   R35        2.84859  -0.00047   0.00077   0.00000   0.00078   2.84937
   R36        2.07677  -0.00046  -0.00050   0.00000  -0.00050   2.07627
   R37        2.07795  -0.00044  -0.00091   0.00000  -0.00091   2.07704
   R38        2.62395  -0.00263  -0.00288   0.00000  -0.00287   2.62108
   R39        2.65158  -0.00003   0.00036   0.00000   0.00036   2.65195
   R40        2.66038  -0.00220  -0.00306   0.00000  -0.00305   2.65733
   R41        2.03660   0.00016   0.00021   0.00000   0.00021   2.03681
   R42        2.58841  -0.00014   0.00059   0.00000   0.00059   2.58900
   R43        1.91524  -0.00013  -0.00009   0.00000  -0.00009   1.91515
   R44        2.53903  -0.00056  -0.00033   0.00000  -0.00033   2.53869
   R45        2.03864  -0.00017  -0.00020   0.00000  -0.00020   2.03844
   R46        3.90987  -0.00039  -0.00420   0.00000  -0.00419   3.90567
   R47        1.83444   0.00914   0.01112   0.00000   0.01114   1.84559
   R48        2.33626   0.00244   0.02134   0.00000   0.02117   2.35743
   R49        3.68716   0.00126   0.00335   0.00000   0.00339   3.69055
   R50        2.07196  -0.00160  -0.00248   0.00000  -0.00245   2.06952
   R51        2.07874  -0.00062  -0.00038   0.00000  -0.00039   2.07834
   R52        2.07176   0.00007   0.00047   0.00000   0.00047   2.07224
   R53        2.92126  -0.00152  -0.00163   0.00000  -0.00167   2.91959
   R54        2.08079  -0.00199  -0.00376   0.00000  -0.00376   2.07703
   R55        2.07530   0.00026   0.00139   0.00000   0.00139   2.07670
   R56        2.94441   0.00130   0.00229   0.00000   0.00228   2.94670
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   R58        2.07372  -0.00083  -0.00128   0.00000  -0.00128   2.07244
   R59        2.86342   0.00074   0.00088   0.00000   0.00091   2.86433
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   R61        2.54297  -0.00190  -0.00174   0.00000  -0.00174   2.54123
   R62        3.75785  -0.00185  -0.00060   0.00000  -0.00058   3.75727
   R63        1.94358   0.00855   0.01255   0.00000   0.01255   1.95613
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    A2        1.93602  -0.00006  -0.00140   0.00000  -0.00138   1.93464
    A3        1.93850   0.00006   0.00090   0.00000   0.00091   1.93941
    A4        1.88488  -0.00025  -0.00233   0.00000  -0.00234   1.88254
    A5        1.88750   0.00014   0.00036   0.00000   0.00034   1.88784
    A6        1.88152   0.00005  -0.00095   0.00000  -0.00098   1.88054
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    A9        1.92830   0.00005  -0.00233   0.00000  -0.00233   1.92597
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   A12        1.86186   0.00007   0.00026   0.00000   0.00026   1.86212
   A13        2.01336   0.00022  -0.00065   0.00000  -0.00057   2.01279
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   A17        1.85914  -0.00047  -0.00112   0.00000  -0.00114   1.85799
   A18        1.86472   0.00012   0.00127   0.00000   0.00127   1.86600
   A19        2.02313   0.00187   0.00386   0.00000   0.00395   2.02709
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   A23        1.68720   0.00122   0.01557   0.00000   0.01598   1.70318
   A24        1.93383   0.00056   0.00258   0.00000   0.00257   1.93640
   A25        1.92290   0.00066   0.00239   0.00000   0.00239   1.92528
   A26        1.95211   0.00000   0.00036   0.00000   0.00037   1.95248
   A27        1.89022  -0.00058  -0.00257   0.00000  -0.00257   1.88765
   A28        1.89013  -0.00045  -0.00300   0.00000  -0.00300   1.88713
   A29        1.87246  -0.00025  -0.00004   0.00000  -0.00003   1.87243
   A30        1.94338   0.00137   0.00379   0.00000   0.00380   1.94718
   A31        1.92277  -0.00072  -0.00356   0.00000  -0.00355   1.91921
   A32        1.91563  -0.00030   0.00084   0.00000   0.00084   1.91647
   A33        1.89730  -0.00058  -0.00367   0.00000  -0.00368   1.89362
   A34        1.92637  -0.00021   0.00141   0.00000   0.00142   1.92778
   A35        1.85637   0.00037   0.00095   0.00000   0.00095   1.85731
   A36        2.31055   0.00023  -0.00004   0.00000  -0.00002   2.31053
   A37        2.13435   0.00032   0.00080   0.00000   0.00077   2.13512
   A38        1.83733  -0.00056  -0.00083   0.00000  -0.00082   1.83650
   A39        1.90645   0.00010   0.00039   0.00000   0.00039   1.90684
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   A42        1.90080   0.00039   0.00065   0.00000   0.00066   1.90146
   A43        2.18816  -0.00014   0.00003   0.00000   0.00002   2.18818
   A44        2.19421  -0.00025  -0.00067   0.00000  -0.00067   2.19354
   A45        1.91359   0.00026  -0.00007   0.00000  -0.00006   1.91352
   A46        2.16745  -0.00008  -0.00035   0.00000  -0.00035   2.16710
   A47        2.20203  -0.00017   0.00033   0.00000   0.00033   2.20236
   A48        1.86641  -0.00018  -0.00003   0.00000   0.00000   1.86641
   A49        2.16319   0.00088   0.00545   0.00000   0.00555   2.16874
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   A51        1.93840   0.00010   0.00071   0.00000   0.00071   1.93910
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   A53        1.92353  -0.00030  -0.00133   0.00000  -0.00133   1.92221
   A54        1.89445   0.00008   0.00098   0.00000   0.00097   1.89542
   A55        1.88857  -0.00003  -0.00075   0.00000  -0.00074   1.88783
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   A61        1.90366   0.00051   0.00259   0.00000   0.00258   1.90624
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   A65        1.82352   0.00070   0.00086   0.00000   0.00086   1.82438
   A66        1.91564   0.00036   0.00080   0.00000   0.00080   1.91644
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   A70        2.18558   0.00055   0.00125   0.00000   0.00125   2.18683
   A71        2.18631   0.00062   0.00051   0.00000   0.00051   2.18682
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   A74        2.19639   0.00008   0.00017   0.00000   0.00016   2.19655
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   A76        2.16595  -0.00025   0.00326   0.00000   0.00330   2.16925
   A77        2.21716   0.00012  -0.00463   0.00000  -0.00465   2.21251
   A78        1.73826   0.00126  -0.00652   0.00000  -0.00699   1.73127
   A79        2.04729   0.00092  -0.02214   0.00000  -0.02220   2.02510
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   A81        1.87732  -0.00303   0.03841   0.00000   0.03805   1.91537
   A82        2.95682   0.00113  -0.02587   0.00000  -0.02528   2.93153
   A83        1.88083   0.00072   0.00425   0.00000   0.00424   1.88507
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   D28       -0.08316  -0.00158   0.00095   0.00000   0.00138  -0.08178
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   D37        1.10055   0.00013  -0.02144   0.00000  -0.02145   1.07910
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   D46       -3.08013   0.00042  -0.00527   0.00000  -0.00528  -3.08540
   D47        0.11182  -0.00003  -0.00718   0.00000  -0.00717   0.10466
   D48        0.01385   0.00009  -0.00717   0.00000  -0.00717   0.00668
   D49       -3.07739  -0.00036  -0.00908   0.00000  -0.00906  -3.08645
   D50        3.09669  -0.00054  -0.00009   0.00000  -0.00009   3.09660
   D51       -0.05107  -0.00014   0.00294   0.00000   0.00295  -0.04812
   D52       -0.00330  -0.00024   0.00159   0.00000   0.00159  -0.00171
   D53        3.13213   0.00016   0.00463   0.00000   0.00463   3.13675
   D54       -0.01954   0.00010   0.01024   0.00000   0.01024  -0.00930
   D55       -3.09172  -0.00053  -0.00698   0.00000  -0.00691  -3.09863
   D56        3.07636   0.00051   0.01196   0.00000   0.01194   3.08830
   D57        0.00418  -0.00012  -0.00526   0.00000  -0.00520  -0.00103
   D58       -0.00898   0.00032   0.00485   0.00000   0.00486  -0.00412
   D59        3.11703   0.00042   0.00006   0.00000   0.00008   3.11711
   D60        3.13880  -0.00009   0.00180   0.00000   0.00180   3.14061
   D61       -0.01837   0.00002  -0.00298   0.00000  -0.00297  -0.02134
   D62        0.01731  -0.00025  -0.00916   0.00000  -0.00916   0.00814
   D63        3.08481   0.00050   0.00950   0.00000   0.00955   3.09437
   D64       -3.10832  -0.00036  -0.00424   0.00000  -0.00426  -3.11258
   D65       -0.04081   0.00039   0.01441   0.00000   0.01445  -0.02636
   D66        2.90929   0.00136   0.01118   0.00000   0.01114   2.92043
   D67        0.68587   0.00132  -0.00697   0.00000  -0.00686   0.67900
   D68       -1.21406  -0.00081   0.00356   0.00000   0.00349  -1.21057
   D69       -0.14685   0.00055  -0.01018   0.00000  -0.01021  -0.15706
   D70       -2.37027   0.00051  -0.02833   0.00000  -0.02822  -2.39849
   D71        2.01299  -0.00163  -0.01780   0.00000  -0.01786   1.99513
   D72       -1.19230   0.00002   0.01966   0.00000   0.01966  -1.17264
   D73        2.94450   0.00054   0.02360   0.00000   0.02361   2.96810
   D74        0.92499   0.00022   0.02163   0.00000   0.02164   0.94663
   D75        0.92186   0.00002   0.02070   0.00000   0.02070   0.94256
   D76       -1.22452   0.00054   0.02464   0.00000   0.02464  -1.19988
   D77        3.03916   0.00023   0.02268   0.00000   0.02267   3.06183
   D78        2.99814   0.00019   0.02101   0.00000   0.02101   3.01915
   D79        0.85176   0.00071   0.02495   0.00000   0.02495   0.87671
   D80       -1.16775   0.00040   0.02298   0.00000   0.02298  -1.14476
   D81       -0.74437   0.00046   0.03413   0.00000   0.03413  -0.71025
   D82        2.36576   0.00034   0.02888   0.00000   0.02888   2.39464
   D83        1.39714  -0.00025   0.02943   0.00000   0.02943   1.42657
   D84       -1.77591  -0.00037   0.02418   0.00000   0.02418  -1.75173
   D85       -2.85995   0.00015   0.03280   0.00000   0.03279  -2.82716
   D86        0.25017   0.00003   0.02755   0.00000   0.02755   0.27773
   D87        3.09230   0.00045   0.00212   0.00000   0.00212   3.09441
   D88       -0.06672   0.00006  -0.00211   0.00000  -0.00212  -0.06884
   D89       -0.02220   0.00054   0.00658   0.00000   0.00658  -0.01561
   D90        3.10197   0.00015   0.00235   0.00000   0.00234   3.10432
   D91       -3.09794  -0.00051  -0.00277   0.00000  -0.00279  -3.10073
   D92        0.03278  -0.00002   0.00130   0.00000   0.00129   0.03407
   D93        0.01951  -0.00064  -0.00690   0.00000  -0.00691   0.01260
   D94       -3.13295  -0.00016  -0.00284   0.00000  -0.00283  -3.13579
   D95        0.01707  -0.00027  -0.00396   0.00000  -0.00396   0.01312
   D96       -2.85293  -0.00056   0.00117   0.00000   0.00116  -2.85177
   D97       -3.10853   0.00010  -0.00005   0.00000  -0.00006  -3.10859
   D98        0.30465  -0.00020   0.00507   0.00000   0.00506   0.30971
   D99       -0.00969   0.00051   0.00475   0.00000   0.00475  -0.00494
   D100       3.11086   0.00045   0.00583   0.00000   0.00584   3.11669
   D101      -3.14041   0.00002   0.00068   0.00000   0.00067  -3.13974
   D102      -0.01986  -0.00004   0.00176   0.00000   0.00176  -0.01810
   D103      -0.00437  -0.00014  -0.00051   0.00000  -0.00050  -0.00487
   D104       2.85523   0.00009  -0.00414   0.00000  -0.00414   2.85109
   D105      -3.12460  -0.00007  -0.00160   0.00000  -0.00160  -3.12620
   D106      -0.26501   0.00016  -0.00523   0.00000  -0.00523  -0.27024
   D107       0.92214  -0.00024  -0.01180   0.00000  -0.01178   0.91036
   D108       2.95940   0.00033   0.01080   0.00000   0.01079   2.97019
   D109      -1.22714   0.00162  -0.00183   0.00000  -0.00184  -1.22898
   D110      -1.89183  -0.00059  -0.00677   0.00000  -0.00676  -1.89858
   D111       0.14543  -0.00002   0.01583   0.00000   0.01581   0.16125
   D112       2.24208   0.00128   0.00319   0.00000   0.00318   2.24526
   D113      -0.46881   0.00076   0.00927   0.00000   0.00840  -0.46041
   D114       1.56425   0.00199   0.00565   0.00000   0.00526   1.56950
   D115       1.16616   0.00046  -0.12083   0.00000  -0.12110   1.04506
   D116      -0.98219  -0.00122  -0.09586   0.00000  -0.09621  -1.07840
   D117      -2.74610  -0.00021   0.06115   0.00000   0.06112  -2.68498
   D118       1.56254  -0.00182   0.03910   0.00000   0.03916   1.60171
   D119      -0.66501  -0.00098   0.05012   0.00000   0.05022  -0.61480
   D120      -0.79794   0.00189   0.04626   0.00000   0.04618  -0.75175
   D121      -2.77247   0.00028   0.02422   0.00000   0.02422  -2.74825
   D122       1.28315   0.00112   0.03524   0.00000   0.03528   1.31843
   D123       3.09677  -0.00072   0.00037   0.00000   0.00037   3.09713
   D124       1.04857  -0.00027   0.00194   0.00000   0.00193   1.05050
   D125      -1.09497   0.00028   0.00426   0.00000   0.00424  -1.09072
   D126      -1.08009  -0.00034   0.00579   0.00000   0.00578  -1.07431
   D127      -3.12829   0.00011   0.00735   0.00000   0.00735  -3.12094
   D128       1.01136   0.00066   0.00968   0.00000   0.00966   1.02102
   D129       0.99670  -0.00033   0.00435   0.00000   0.00438   1.00108
   D130      -1.05150   0.00012   0.00592   0.00000   0.00595  -1.04555
   D131       3.08815   0.00067   0.00825   0.00000   0.00826   3.09641
   D132      -1.04706  -0.00068  -0.00203   0.00000  -0.00201  -1.04907
   D133      -3.11757  -0.00070  -0.00097   0.00000  -0.00094  -3.11851
   D134       1.09149  -0.00104  -0.00598   0.00000  -0.00594   1.08555
   D135       1.06862   0.00005   0.00065   0.00000   0.00064   1.06926
   D136      -1.00189   0.00003   0.00171   0.00000   0.00172  -1.00017
   D137      -3.07601  -0.00031  -0.00330   0.00000  -0.00329  -3.07929
   D138       3.08400  -0.00003   0.00031   0.00000   0.00030   3.08430
   D139       1.01348  -0.00005   0.00137   0.00000   0.00138   1.01486
   D140      -1.06063  -0.00038  -0.00364   0.00000  -0.00363  -1.06426
   D141       1.34859  -0.00149   0.01147   0.00000   0.01146   1.36005
   D142      -1.70934  -0.00210  -0.00777   0.00000  -0.00775  -1.71709
   D143      -2.80282  -0.00092   0.00759   0.00000   0.00759  -2.79523
   D144       0.42243  -0.00152  -0.01164   0.00000  -0.01161   0.41081
   D145      -0.74157  -0.00050   0.00784   0.00000   0.00783  -0.73374
   D146       2.48368  -0.00111  -0.01139   0.00000  -0.01138   2.47230
   D147       2.62509   0.00356  -0.05516   0.00000  -0.05527   2.56982
   D148      -0.60070   0.00427  -0.03557   0.00000  -0.03562  -0.63632
   D149       2.90456   0.00339   0.01873   0.00000   0.01877   2.92333
   D150      -0.02633  -0.00098  -0.02319   0.00000  -0.02312  -0.04945
   D151      -0.15388   0.00277  -0.00075   0.00000  -0.00082  -0.15470
   D152      -3.08478  -0.00160  -0.04266   0.00000  -0.04270  -3.12748
   D153       2.47451   0.00289   0.06583   0.00000   0.06580   2.54031
   D154      -1.80306   0.00248   0.06323   0.00000   0.06322  -1.73985
   D155       0.49598   0.00244   0.06312   0.00000   0.06300   0.55898
         Item               Value     Threshold  Converged?
 Maximum Force            0.010161     0.000450     NO 
 RMS     Force            0.001327     0.000300     NO 
 Maximum Displacement     0.149327     0.001800     NO 
 RMS     Displacement     0.029347     0.001200     NO 
 Predicted change in Energy=-3.935428D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.265159    0.912848    0.928328
      2          6           0       -4.791660    1.074922   -0.518341
      3          6           0       -4.759702   -0.231782   -1.348487
      4          6           0       -3.367396   -0.745316   -1.704066
      5          8           0       -2.493153    0.170466   -2.128576
      6          8           0       -3.071725   -1.979458   -1.625716
      7          6           0       -1.253579    5.106168    1.490612
      8          6           0       -1.161768    4.613697    0.024962
      9          6           0       -0.315744    3.382174   -0.090344
     10          6           0       -0.604492    2.085072   -0.475026
     11          7           0        1.039066    3.364520    0.278249
     12          6           0        1.526639    2.097392    0.116563
     13          7           0        0.549646    1.291504   -0.334799
     14          6           0        5.909132    0.973728    1.618698
     15          6           0        6.098696   -0.250265    0.684255
     16          6           0        4.841723   -0.609347   -0.067153
     17          6           0        3.511090   -0.648665    0.322314
     18          7           0        4.821157   -0.957762   -1.426408
     19          6           0        3.527420   -1.176060   -1.820870
     20          7           0        2.703035   -0.991258   -0.776355
     21          1           0       -4.868062    0.184736    1.486416
     22          1           0       -4.305781    1.868268    1.468355
     23          1           0       -3.221636    0.569264    0.933653
     24          1           0       -5.832055    1.428289   -0.481534
     25          1           0       -4.215957    1.844032   -1.050347
     26          1           0       -5.291914   -1.038831   -0.830848
     27          1           0       -5.282770   -0.063373   -2.301991
     28          1           0       -1.679893    4.331371    2.138422
     29          1           0       -1.892898    5.994406    1.554237
     30          1           0       -0.268107    5.383535    1.892007
     31          1           0       -2.162802    4.384495   -0.355916
     32          1           0       -0.762485    5.415347   -0.613146
     33          1           0       -1.523168    1.678520   -0.872498
     34          1           0        1.567396    4.163014    0.607265
     35          1           0        2.547697    1.813216    0.307930
     36          1           0        5.737417    1.889300    1.040131
     37          1           0        5.062914    0.827508    2.301830
     38          1           0        6.803813    1.120966    2.233444
     39          1           0        6.442736   -1.110850    1.274345
     40          1           0        6.899916   -0.030087   -0.035214
     41          1           0        3.091698   -0.475821    1.300046
     42          1           0        5.635932   -1.030332   -2.024707
     43          1           0        3.227787   -1.436170   -2.823939
     44          8           0       -0.364804   -0.941685   -2.497929
     45          1           0       -0.735941   -1.832246   -2.649543
     46          1           0       -1.427997   -0.295366   -2.407706
     47          6           0       -2.676468   -1.455266    3.447309
     48          1           0       -3.080428   -1.223353    2.456165
     49          1           0       -3.199993   -2.344275    3.828318
     50          1           0       -2.921832   -0.619487    4.113459
     51          6           0       -1.148316   -1.680458    3.415520
     52          1           0       -0.783785   -1.864230    4.436014
     53          1           0       -0.645349   -0.773461    3.052130
     54          6           0       -0.698753   -2.892049    2.542919
     55          1           0       -1.147118   -3.816044    2.929803
     56          1           0        0.391904   -2.995054    2.593690
     57          6           0       -1.084915   -2.682108    1.092309
     58          8           0       -0.400762   -1.905445    0.333475
     59          7           0       -2.201735   -3.260225    0.615997
     60          1           0       -2.565911   -2.961866   -0.305889
     61          1           0       -2.759778   -3.865817    1.204676
     62         30           0        0.657044   -0.708206   -0.850096
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1744379      0.1048405      0.0886067
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2945.2476419837 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19603 LenP2D=   73484.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.65D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Lowest energy guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999992   -0.003064   -0.000662    0.002328 Ang=  -0.45 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999991    0.003142    0.000687   -0.002610 Ang=   0.47 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.47651216     A.U. after    8 cycles
            NFock=  8  Conv=0.59D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19603 LenP2D=   73484.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000047235    0.000306852    0.000373766
      3        6          -0.000299505   -0.000562537   -0.000249529
      4        6          -0.000848324    0.006201158   -0.000970100
      5        8          -0.000986311   -0.001885547    0.000846647
      6        8           0.000685359   -0.002607691    0.001020309
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000154454    0.000465839   -0.000007428
      9        6           0.000475997   -0.000229640   -0.000509599
     10        6           0.000512978   -0.000173013    0.000064404
     11        7           0.000003711   -0.000655372   -0.000339770
     12        6          -0.000454370    0.000386991   -0.000152962
     13        7           0.000279290    0.000262589   -0.000059376
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000562282    0.000493463   -0.000168741
     16        6          -0.001060344   -0.000047476   -0.000075264
     17        6           0.000315387   -0.000591171   -0.000573717
     18        7           0.000331788    0.000326425   -0.000502549
     19        6          -0.000132223   -0.000027826    0.000648406
     20        7           0.000728999   -0.000182254    0.000092144
     21        1          -0.000160275   -0.000038775   -0.000025874
     22        1          -0.000361394   -0.000273970   -0.000086677
     23        1          -0.000005458    0.000155802   -0.000019062
     24        1           0.000296294   -0.000136734    0.000013512
     25        1           0.000138257   -0.000506998    0.000387885
     26        1           0.000244706    0.000054911   -0.000057335
     27        1           0.000221781    0.000284972    0.000180776
     28        1           0.000098246    0.000062697    0.000125206
     29        1           0.000036724   -0.000177430    0.000186592
     30        1          -0.000742107   -0.000192543   -0.000221019
     31        1           0.000208196   -0.000114447    0.000299302
     32        1           0.000002072   -0.000081044    0.000203829
     33        1          -0.000057464    0.000022667    0.000055280
     34        1          -0.000082184   -0.000138937   -0.000031963
     35        1          -0.000143902   -0.000059660    0.000093067
     36        1          -0.000341237   -0.000017411   -0.000018250
     37        1           0.000427312   -0.000117781   -0.000008229
     38        1           0.000306829    0.000347099   -0.000440285
     39        1          -0.000782092    0.000056425    0.000054174
     40        1           0.000132281   -0.000415000    0.000338845
     41        1           0.000135565    0.000156115    0.000081568
     42        1          -0.000064836    0.000030532    0.000088570
     43        1           0.000031140   -0.000068431    0.000072241
     44        8          -0.003204111    0.003967915    0.002092486
     45        1           0.002903347   -0.005455382   -0.003309040
     46        1           0.000542284    0.000462753    0.000363459
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000495532    0.000097495    0.000664549
     49        1           0.000454825    0.000452989    0.000053366
     50        1          -0.000196222    0.000139347   -0.000167073
     51        6          -0.000155813   -0.000612790    0.001392556
     52        1          -0.000155916    0.000793710   -0.000604253
     53        1           0.000030812   -0.000150169    0.000054155
     54        6           0.000813277   -0.000450440   -0.000412015
     55        1          -0.000198006    0.000440960   -0.000130306
     56        1          -0.000498821   -0.000282858    0.000225774
     57        6          -0.004808268   -0.000625836   -0.004481017
     58        8           0.006761945    0.001289759    0.007956951
     59        7           0.002030170    0.000587928    0.003432974
     60        1          -0.000880974   -0.000350075   -0.003302557
     61        1           0.000152544   -0.000301428   -0.000259657
     62       30          -0.003494417    0.000216396   -0.002719284
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007956951 RMS     0.001377326

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006250395 RMS     0.000732076
 Search for a local minimum.
 Step number  41 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   40   39   41
 ITU=  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00000   0.00178   0.00240   0.00260   0.00313
     Eigenvalues ---    0.00337   0.00352   0.00453   0.00526   0.00655
     Eigenvalues ---    0.00832   0.00888   0.01027   0.01282   0.01397
     Eigenvalues ---    0.01643   0.01717   0.01755   0.01919   0.02091
     Eigenvalues ---    0.02180   0.02318   0.02338   0.02360   0.02439
     Eigenvalues ---    0.02509   0.02547   0.02625   0.02723   0.02743
     Eigenvalues ---    0.02894   0.03145   0.03295   0.03515   0.03660
     Eigenvalues ---    0.03986   0.04232   0.04305   0.04583   0.04681
     Eigenvalues ---    0.04895   0.04954   0.05169   0.05296   0.05377
     Eigenvalues ---    0.05410   0.05430   0.05449   0.05499   0.05526
     Eigenvalues ---    0.05548   0.05567   0.05606   0.05629   0.05975
     Eigenvalues ---    0.06698   0.07334   0.08395   0.08539   0.08604
     Eigenvalues ---    0.08905   0.09250   0.09392   0.09664   0.09849
     Eigenvalues ---    0.10091   0.11506   0.12126   0.12400   0.12467
     Eigenvalues ---    0.12683   0.12789   0.12913   0.13350   0.13926
     Eigenvalues ---    0.14343   0.15236   0.15636   0.15795   0.15949
     Eigenvalues ---    0.15973   0.15985   0.15993   0.15995   0.15997
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16003   0.16006
     Eigenvalues ---    0.16014   0.16049   0.16064   0.16157   0.16207
     Eigenvalues ---    0.16262   0.16722   0.17533   0.19153   0.19815
     Eigenvalues ---    0.20336   0.21701   0.22040   0.22430   0.22691
     Eigenvalues ---    0.22901   0.23047   0.23726   0.23790   0.24139
     Eigenvalues ---    0.24572   0.24901   0.25517   0.27610   0.27878
     Eigenvalues ---    0.28260   0.28512   0.28551   0.29019   0.29133
     Eigenvalues ---    0.29425   0.30548   0.32562   0.32613   0.33433
     Eigenvalues ---    0.36612   0.36862   0.37072   0.37125   0.37163
     Eigenvalues ---    0.37211   0.37215   0.37223   0.37224   0.37227
     Eigenvalues ---    0.37228   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37230   0.37231   0.37232   0.37232
     Eigenvalues ---    0.37237   0.37242   0.37249   0.37269   0.37332
     Eigenvalues ---    0.37456   0.37641   0.40024   0.41327   0.43406
     Eigenvalues ---    0.43872   0.45732   0.47205   0.47313   0.47684
     Eigenvalues ---    0.47693   0.47891   0.50538   0.51077   0.51380
     Eigenvalues ---    0.56770   0.58604   0.59710   0.59873   0.61884
     Eigenvalues ---    0.71250   0.77671   0.84525  12.022231000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-8.15901957D-04 EMin= 1.07985431D-07
 Quartic linear search produced a step of -0.00244.
 Iteration  1 RMS(Cart)=  0.03614642 RMS(Int)=  0.00082701
 Iteration  2 RMS(Cart)=  0.00094375 RMS(Int)=  0.00009368
 Iteration  3 RMS(Cart)=  0.00000085 RMS(Int)=  0.00009354
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440  -0.00025   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00010   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735   0.00098   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383  -0.00015   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114  -0.00036   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690  -0.00024   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00083   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00081   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561  -0.00033   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00030   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00001   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750   0.00115   0.00000   0.00000   0.00000   6.28750
    R1        2.92531  -0.00110   0.00000  -0.00247  -0.00249   2.92282
    R2        2.07449   0.00011   0.00000   0.00079   0.00078   2.07527
    R3        2.07535  -0.00025   0.00000   0.00010   0.00013   2.07548
    R4        2.07614  -0.00006   0.00000  -0.00002  -0.00003   2.07611
    R5        2.92611  -0.00069   0.00001  -0.00155  -0.00157   2.92455
    R6        2.07753  -0.00032   0.00000  -0.00027  -0.00027   2.07726
    R7        2.07525  -0.00045   0.00000  -0.00081  -0.00081   2.07444
    R8        2.88372  -0.00070   0.00000  -0.00113  -0.00114   2.88258
    R9        2.07227  -0.00019   0.00000  -0.00001  -0.00001   2.07226
   R10        2.07967  -0.00020   0.00000  -0.00038  -0.00038   2.07929
   R11        2.52345  -0.00219  -0.00002   0.00300   0.00308   2.52653
   R12        2.40275   0.00353   0.00003   0.00135   0.00130   2.40405
   R13        2.25937   0.00024  -0.00001   0.00484   0.00499   2.26436
   R14        4.82742   0.00063  -0.00030   0.14451   0.14403   4.97145
   R15        2.92699   0.00039   0.00000  -0.00115  -0.00113   2.92586
   R16        2.07157  -0.00002   0.00000   0.00037   0.00038   2.07195
   R17        2.07160  -0.00016   0.00000  -0.00012  -0.00012   2.07147
   R18        2.07802  -0.00079  -0.00001  -0.00107  -0.00109   2.07692
   R19        2.83188   0.00055   0.00001   0.00113   0.00114   2.83302
   R20        2.06981  -0.00029   0.00000  -0.00058  -0.00058   2.06923
   R21        2.07806  -0.00017   0.00000   0.00015   0.00014   2.07820
   R22        2.61427  -0.00013   0.00000  -0.00008  -0.00006   2.61421
   R23        2.65349  -0.00032   0.00000   0.00008   0.00007   2.65355
   R24        2.66005  -0.00040   0.00000  -0.00005  -0.00004   2.66001
   R25        2.04163   0.00001   0.00000   0.00030   0.00031   2.04194
   R26        2.58381  -0.00060   0.00000  -0.00027  -0.00029   2.58352
   R27        1.91318  -0.00016   0.00000  -0.00012  -0.00012   1.91306
   R28        2.54075  -0.00050   0.00000  -0.00031  -0.00031   2.54044
   R29        2.03524  -0.00010   0.00000  -0.00013  -0.00013   2.03512
   R30        3.90763  -0.00027   0.00000   0.00250   0.00251   3.91013
   R31        2.93199  -0.00047  -0.00001   0.00169   0.00169   2.93367
   R32        2.07224   0.00003   0.00000  -0.00034  -0.00035   2.07189
   R33        2.07365  -0.00033   0.00000  -0.00079  -0.00077   2.07288
   R34        2.07013   0.00000   0.00000   0.00004   0.00004   2.07017
   R35        2.84937  -0.00047   0.00000  -0.00002  -0.00001   2.84936
   R36        2.07627  -0.00023   0.00000  -0.00096  -0.00096   2.07531
   R37        2.07704  -0.00019   0.00000  -0.00025  -0.00025   2.07679
   R38        2.62108  -0.00134  -0.00001  -0.00085  -0.00084   2.62024
   R39        2.65195   0.00001   0.00000  -0.00031  -0.00032   2.65162
   R40        2.65733  -0.00106  -0.00001  -0.00078  -0.00078   2.65656
   R41        2.03681   0.00003   0.00000   0.00024   0.00024   2.03706
   R42        2.58900  -0.00007   0.00000  -0.00017  -0.00018   2.58882
   R43        1.91515  -0.00010   0.00000  -0.00016  -0.00016   1.91499
   R44        2.53869  -0.00030   0.00000  -0.00081  -0.00081   2.53788
   R45        2.03844  -0.00006   0.00000  -0.00016  -0.00016   2.03828
   R46        3.90567  -0.00012  -0.00001   0.00496   0.00496   3.91064
   R47        1.84559   0.00413   0.00003   0.00294   0.00305   1.84864
   R48        2.35743   0.00002   0.00005  -0.02035  -0.02017   2.33726
   R49        3.69055   0.00063   0.00001  -0.01154  -0.01153   3.67903
   R50        2.06952  -0.00074  -0.00001  -0.00096  -0.00097   2.06855
   R51        2.07834  -0.00058   0.00000  -0.00083  -0.00084   2.07750
   R52        2.07224   0.00005   0.00000   0.00004   0.00003   2.07226
   R53        2.91959  -0.00091   0.00000  -0.00045  -0.00041   2.91919
   R54        2.07703  -0.00077  -0.00001  -0.00145  -0.00146   2.07557
   R55        2.07670  -0.00012   0.00000  -0.00022  -0.00021   2.07649
   R56        2.94670   0.00044   0.00001  -0.00192  -0.00191   2.94479
   R57        2.07395  -0.00033   0.00000  -0.00014  -0.00013   2.07381
   R58        2.07244  -0.00044   0.00000   0.00022   0.00022   2.07266
   R59        2.86433   0.00002   0.00000  -0.00087  -0.00087   2.86347
   R60        2.42526  -0.00081   0.00000  -0.00213  -0.00211   2.42315
   R61        2.54123  -0.00097   0.00000  -0.00072  -0.00073   2.54050
   R62        3.75727  -0.00128   0.00000  -0.00603  -0.00602   3.75125
   R63        1.95613   0.00312   0.00003  -0.00156  -0.00153   1.95460
   R64        1.91292  -0.00004   0.00000  -0.00015  -0.00015   1.91277
    A1        1.93666  -0.00018   0.00001  -0.00383  -0.00381   1.93285
    A2        1.93464  -0.00008   0.00000   0.00194   0.00193   1.93657
    A3        1.93941   0.00007   0.00000   0.00017   0.00018   1.93959
    A4        1.88254  -0.00003  -0.00001  -0.00132  -0.00133   1.88121
    A5        1.88784   0.00013   0.00000   0.00065   0.00066   1.88850
    A6        1.88054   0.00010   0.00000   0.00248   0.00246   1.88300
    A7        1.98849  -0.00077   0.00001  -0.00642  -0.00646   1.98203
    A8        1.90099   0.00017   0.00000   0.00197   0.00199   1.90298
    A9        1.92597   0.00012  -0.00001  -0.00215  -0.00215   1.92383
   A10        1.88465   0.00014   0.00000   0.00365   0.00366   1.88831
   A11        1.89703   0.00036   0.00000   0.00050   0.00049   1.89752
   A12        1.86212   0.00002   0.00000   0.00319   0.00318   1.86530
   A13        2.01279  -0.00010   0.00000  -0.00750  -0.00751   2.00528
   A14        1.93690  -0.00021   0.00001   0.00016   0.00014   1.93704
   A15        1.90240   0.00019  -0.00001   0.00418   0.00419   1.90659
   A16        1.88088   0.00009   0.00000  -0.00017  -0.00018   1.88070
   A17        1.85799  -0.00006   0.00000   0.00259   0.00260   1.86059
   A18        1.86600   0.00012   0.00000   0.00140   0.00140   1.86740
   A19        2.02709   0.00104   0.00001  -0.00390  -0.00382   2.02327
   A20        2.12286  -0.00040   0.00000   0.00203   0.00205   2.12492
   A21        2.13295  -0.00064  -0.00001   0.00194   0.00184   2.13478
   A22        1.97173   0.00040   0.00000   0.00352   0.00369   1.97542
   A23        1.70318   0.00065   0.00003  -0.01395  -0.01442   1.68875
   A24        1.93640   0.00011   0.00001  -0.00029  -0.00029   1.93611
   A25        1.92528   0.00023   0.00001  -0.00062  -0.00063   1.92466
   A26        1.95248   0.00011   0.00000  -0.00106  -0.00105   1.95142
   A27        1.88765  -0.00017  -0.00001   0.00063   0.00062   1.88827
   A28        1.88713  -0.00018  -0.00001   0.00054   0.00054   1.88767
   A29        1.87243  -0.00013   0.00000   0.00091   0.00092   1.87335
   A30        1.94718   0.00027   0.00001  -0.00049  -0.00049   1.94670
   A31        1.91921  -0.00028  -0.00001  -0.00147  -0.00146   1.91775
   A32        1.91647   0.00000   0.00000  -0.00151  -0.00152   1.91495
   A33        1.89362  -0.00016  -0.00001   0.00018   0.00018   1.89379
   A34        1.92778   0.00001   0.00000   0.00155   0.00155   1.92934
   A35        1.85731   0.00016   0.00000   0.00185   0.00185   1.85917
   A36        2.31053  -0.00009   0.00000  -0.00058  -0.00056   2.30997
   A37        2.13512   0.00030   0.00000   0.00040   0.00036   2.13548
   A38        1.83650  -0.00022   0.00000  -0.00015  -0.00015   1.83635
   A39        1.90684   0.00004   0.00000   0.00007   0.00006   1.90689
   A40        2.25571  -0.00006   0.00000   0.00089   0.00089   2.25660
   A41        2.11963   0.00004   0.00000  -0.00087  -0.00087   2.11876
   A42        1.90146   0.00013   0.00000  -0.00004  -0.00004   1.90143
   A43        2.18818  -0.00005   0.00000  -0.00011  -0.00012   2.18806
   A44        2.19354  -0.00007   0.00000   0.00017   0.00016   2.19370
   A45        1.91352   0.00008   0.00000   0.00018   0.00019   1.91371
   A46        2.16710   0.00002   0.00000   0.00035   0.00033   2.16743
   A47        2.20236  -0.00009   0.00000  -0.00036  -0.00038   2.20197
   A48        1.86641  -0.00003   0.00000  -0.00012  -0.00014   1.86626
   A49        2.16874   0.00000   0.00001  -0.00264  -0.00258   2.16616
   A50        2.24665   0.00005  -0.00001   0.00215   0.00205   2.24870
   A51        1.93910   0.00001   0.00000  -0.00015  -0.00014   1.93896
   A52        1.94339  -0.00002   0.00000   0.00155   0.00153   1.94493
   A53        1.92221  -0.00008   0.00000   0.00121   0.00121   1.92341
   A54        1.89542   0.00000   0.00000  -0.00149  -0.00150   1.89393
   A55        1.88783  -0.00006   0.00000  -0.00159  -0.00158   1.88625
   A56        1.87379   0.00015   0.00000   0.00038   0.00037   1.87416
   A57        1.96725  -0.00067  -0.00001   0.00095   0.00096   1.96821
   A58        1.90997   0.00001   0.00000   0.00026   0.00026   1.91023
   A59        1.90209   0.00046   0.00000   0.00173   0.00172   1.90381
   A60        1.92000   0.00009   0.00000  -0.00215  -0.00215   1.91785
   A61        1.90624   0.00019   0.00001  -0.00040  -0.00040   1.90584
   A62        1.85480  -0.00004   0.00000  -0.00044  -0.00044   1.85436
   A63        2.30039  -0.00098  -0.00001   0.00026   0.00028   2.30067
   A64        2.15799   0.00060   0.00001  -0.00076  -0.00079   2.15720
   A65        1.82438   0.00037   0.00000   0.00056   0.00056   1.82494
   A66        1.91644   0.00014   0.00000  -0.00040  -0.00042   1.91602
   A67        2.24396  -0.00026   0.00000  -0.00029  -0.00029   2.24367
   A68        2.12259   0.00011   0.00000   0.00082   0.00081   2.12340
   A69        1.90951  -0.00059   0.00000  -0.00066  -0.00066   1.90884
   A70        2.18683   0.00025   0.00000  -0.00015  -0.00015   2.18668
   A71        2.18682   0.00034   0.00000   0.00081   0.00081   2.18764
   A72        1.91101  -0.00006   0.00000   0.00009   0.00010   1.91111
   A73        2.17543   0.00001   0.00000  -0.00009  -0.00009   2.17534
   A74        2.19655   0.00004   0.00000  -0.00004  -0.00005   2.19650
   A75        1.86331   0.00013   0.00000   0.00033   0.00032   1.86363
   A76        2.16925  -0.00063   0.00001  -0.00339  -0.00336   2.16589
   A77        2.21251   0.00056  -0.00001   0.00472   0.00468   2.21719
   A78        1.73127   0.00095  -0.00001   0.02026   0.02018   1.75145
   A79        2.02510   0.00140  -0.00005   0.02220   0.02212   2.04722
   A80        1.89966  -0.00037   0.00002   0.00122   0.00047   1.90013
   A81        1.91537  -0.00205   0.00009  -0.05782  -0.05733   1.85804
   A82        2.93153   0.00092  -0.00006   0.02122   0.02076   2.95229
   A83        1.88507   0.00038   0.00001   0.00262   0.00264   1.88771
   A84        1.88163  -0.00013  -0.00001  -0.00060  -0.00060   1.88104
   A85        1.95745  -0.00037   0.00000  -0.00325  -0.00327   1.95418
   A86        1.87457  -0.00003   0.00000   0.00051   0.00052   1.87509
   A87        1.93921  -0.00020   0.00000  -0.00093  -0.00094   1.93827
   A88        1.92294   0.00036   0.00000   0.00182   0.00181   1.92475
   A89        1.91061   0.00024   0.00000   0.00301   0.00301   1.91362
   A90        1.91687  -0.00027   0.00000  -0.00050  -0.00050   1.91636
   A91        1.99318  -0.00007  -0.00001  -0.00677  -0.00676   1.98641
   A92        1.86839  -0.00017   0.00000  -0.00041  -0.00042   1.86797
   A93        1.86925   0.00045   0.00001   0.00359   0.00360   1.87285
   A94        1.90105  -0.00017   0.00000   0.00152   0.00150   1.90256
   A95        1.91677   0.00117  -0.00001  -0.00291  -0.00294   1.91383
   A96        1.91112  -0.00044   0.00000   0.00465   0.00466   1.91578
   A97        1.93316  -0.00157   0.00001  -0.00252  -0.00252   1.93064
   A98        1.88693  -0.00021   0.00000  -0.00060  -0.00059   1.88634
   A99        1.92826  -0.00005  -0.00001  -0.00294  -0.00296   1.92530
   A100       1.88671   0.00113   0.00001   0.00457   0.00458   1.89128
   A101       2.11049  -0.00104   0.00001   0.00598   0.00602   2.11651
   A102       2.08406   0.00044   0.00000  -0.00450  -0.00452   2.07954
   A103       2.08686   0.00059  -0.00002  -0.00110  -0.00113   2.08572
   A104       3.13647  -0.00625   0.00000  -0.00253  -0.00257   3.13390
   A105       2.07569   0.00111  -0.00001   0.00633   0.00629   2.08198
   A106       2.10487  -0.00029   0.00000   0.00209   0.00207   2.10693
   A107       2.09025  -0.00060   0.00002  -0.00634  -0.00636   2.08389
   A108       1.74667   0.00126   0.00001  -0.00325  -0.00341   1.74326
   A109       1.87413  -0.00026   0.00002  -0.00757  -0.00763   1.86649
   A110       1.98925  -0.00154  -0.00002   0.02007   0.02007   2.00932
   A111       2.13140  -0.00080   0.00002  -0.01330  -0.01338   2.11802
   A112       2.00751  -0.00129  -0.00001  -0.00109  -0.00106   2.00645
   A113       1.72330   0.00231  -0.00002   0.00730   0.00727   1.73057
    D1       -1.05504   0.00007  -0.00006  -0.01154  -0.01160  -1.06665
    D2        1.04997  -0.00013  -0.00005  -0.00971  -0.00978   1.04019
    D3        3.08860   0.00006  -0.00006  -0.00592  -0.00598   3.08262
    D4        3.13680   0.00028  -0.00005  -0.00865  -0.00870   3.12810
    D5       -1.04137   0.00008  -0.00005  -0.00682  -0.00687  -1.04825
    D6        0.99726   0.00027  -0.00005  -0.00302  -0.00308   0.99418
    D7        1.04616   0.00016  -0.00005  -0.01317  -0.01321   1.03295
    D8       -3.13202  -0.00004  -0.00005  -0.01134  -0.01138   3.13979
    D9       -1.09338   0.00015  -0.00005  -0.00755  -0.00759  -1.10097
   D10       -1.19749  -0.00010  -0.00002   0.01602   0.01599  -1.18151
   D11        0.94726  -0.00023  -0.00002   0.01020   0.01017   0.95743
   D12        2.99779  -0.00009  -0.00002   0.01456   0.01454   3.01233
   D13        2.97156   0.00008  -0.00003   0.01506   0.01504   2.98660
   D14       -1.16687  -0.00005  -0.00002   0.00924   0.00922  -1.15765
   D15        0.88365   0.00009  -0.00002   0.01361   0.01359   0.89725
   D16        0.95782  -0.00020  -0.00003   0.00912   0.00909   0.96691
   D17        3.10258  -0.00033  -0.00002   0.00330   0.00327   3.10585
   D18       -1.13008  -0.00019  -0.00002   0.00766   0.00764  -1.12244
   D19       -0.76870  -0.00057  -0.00003  -0.00137  -0.00140  -0.77010
   D20        2.39813  -0.00054  -0.00007  -0.00475  -0.00484   2.39329
   D21       -2.94296  -0.00030  -0.00004   0.00392   0.00389  -2.93907
   D22        0.22387  -0.00027  -0.00007   0.00055   0.00044   0.22432
   D23        1.34348  -0.00044  -0.00004   0.00113   0.00110   1.34458
   D24       -1.77288  -0.00041  -0.00008  -0.00225  -0.00235  -1.77523
   D25       -3.12536   0.00036  -0.00002   0.00288   0.00283  -3.12253
   D26       -0.00916   0.00033   0.00001   0.00628   0.00630  -0.00287
   D27        3.03303  -0.00080   0.00004  -0.01671  -0.01678   3.01625
   D28       -0.08178  -0.00079   0.00000  -0.02021  -0.02037  -0.10215
   D29       -0.62184  -0.00069   0.00020  -0.05328  -0.05244  -0.67428
   D30        0.47020  -0.00020  -0.00004   0.04026   0.04047   0.51067
   D31       -1.02988   0.00020  -0.00004  -0.02394  -0.02400  -1.05388
   D32        1.07202  -0.00002  -0.00005  -0.02502  -0.02508   1.04695
   D33        3.11003   0.00000  -0.00006  -0.02452  -0.02458   3.08545
   D34       -3.12132   0.00018  -0.00004  -0.02414  -0.02418   3.13768
   D35       -1.01942  -0.00003  -0.00006  -0.02521  -0.02526  -1.04467
   D36        1.01859  -0.00001  -0.00006  -0.02471  -0.02476   0.99383
   D37        1.07910   0.00012  -0.00005  -0.02418  -0.02423   1.05486
   D38       -3.10218  -0.00009  -0.00006  -0.02525  -0.02531  -3.12749
   D39       -1.06418  -0.00007  -0.00006  -0.02475  -0.02481  -1.08899
   D40        2.02451  -0.00042   0.00003  -0.02632  -0.02627   1.99824
   D41       -1.06053  -0.00015   0.00004  -0.01749  -0.01744  -1.07797
   D42       -0.09234  -0.00013   0.00004  -0.02430  -0.02425  -0.11659
   D43        3.10580   0.00014   0.00005  -0.01548  -0.01542   3.09038
   D44       -2.12188  -0.00023   0.00004  -0.02750  -0.02746  -2.14934
   D45        1.07626   0.00004   0.00005  -0.01868  -0.01863   1.05763
   D46       -3.08540   0.00061  -0.00001   0.01394   0.01392  -3.07148
   D47        0.10466   0.00004  -0.00002   0.01203   0.01201   0.11667
   D48        0.00668   0.00039  -0.00002   0.00623   0.00621   0.01289
   D49       -3.08645  -0.00018  -0.00002   0.00432   0.00429  -3.08216
   D50        3.09660  -0.00047   0.00000  -0.01024  -0.01025   3.08635
   D51       -0.04812  -0.00018   0.00001  -0.00610  -0.00610  -0.05422
   D52       -0.00171  -0.00027   0.00000  -0.00347  -0.00347  -0.00518
   D53        3.13675   0.00003   0.00001   0.00067   0.00068   3.13744
   D54       -0.00930  -0.00037   0.00002  -0.00679  -0.00676  -0.01606
   D55       -3.09863  -0.00071  -0.00002   0.00466   0.00462  -3.09400
   D56        3.08830   0.00014   0.00003  -0.00500  -0.00497   3.08333
   D57       -0.00103  -0.00019  -0.00001   0.00644   0.00641   0.00539
   D58       -0.00412   0.00004   0.00001  -0.00069  -0.00068  -0.00480
   D59        3.11711   0.00034   0.00000   0.00761   0.00761   3.12472
   D60        3.14061  -0.00025   0.00000  -0.00485  -0.00484   3.13576
   D61       -0.02134   0.00005  -0.00001   0.00345   0.00344  -0.01790
   D62        0.00814   0.00020  -0.00002   0.00452   0.00450   0.01264
   D63        3.09437   0.00055   0.00002  -0.00780  -0.00780   3.08657
   D64       -3.11258  -0.00011  -0.00001  -0.00400  -0.00400  -3.11658
   D65       -0.02636   0.00024   0.00003  -0.01632  -0.01630  -0.04265
   D66        2.92043   0.00072   0.00003  -0.01034  -0.01034   2.91009
   D67        0.67900   0.00109  -0.00002   0.01031   0.01030   0.68930
   D68       -1.21057  -0.00079   0.00001  -0.00363  -0.00359  -1.21415
   D69       -0.15706   0.00032  -0.00002   0.00381   0.00376  -0.15330
   D70       -2.39849   0.00068  -0.00006   0.02446   0.02440  -2.37409
   D71        1.99513  -0.00119  -0.00004   0.01052   0.01052   2.00564
   D72       -1.17264   0.00008   0.00004   0.00432   0.00438  -1.16826
   D73        2.96810   0.00042   0.00005   0.00623   0.00629   2.97439
   D74        0.94663   0.00020   0.00005   0.00565   0.00571   0.95234
   D75        0.94256   0.00007   0.00005   0.00338   0.00343   0.94598
   D76       -1.19988   0.00041   0.00006   0.00529   0.00534  -1.19455
   D77        3.06183   0.00020   0.00005   0.00471   0.00476   3.06659
   D78        3.01915   0.00020   0.00005   0.00562   0.00566   3.02481
   D79        0.87671   0.00054   0.00006   0.00753   0.00757   0.88428
   D80       -1.14476   0.00032   0.00005   0.00695   0.00699  -1.13777
   D81       -0.71025   0.00023   0.00008  -0.03909  -0.03903  -0.74928
   D82        2.39464   0.00026   0.00007  -0.03671  -0.03667   2.35797
   D83        1.42657  -0.00016   0.00007  -0.03965  -0.03959   1.38698
   D84       -1.75173  -0.00013   0.00005  -0.03727  -0.03722  -1.78895
   D85       -2.82716  -0.00004   0.00007  -0.04164  -0.04157  -2.86873
   D86        0.27773  -0.00002   0.00006  -0.03926  -0.03920   0.23852
   D87        3.09441   0.00016   0.00000  -0.00300  -0.00300   3.09141
   D88       -0.06884   0.00005   0.00000   0.00373   0.00373  -0.06511
   D89       -0.01561   0.00013   0.00001  -0.00503  -0.00501  -0.02063
   D90        3.10432   0.00002   0.00001   0.00171   0.00171   3.10603
   D91       -3.10073  -0.00019  -0.00001   0.00150   0.00150  -3.09923
   D92        0.03407  -0.00001   0.00000   0.00063   0.00064   0.03471
   D93        0.01260  -0.00020  -0.00002   0.00333   0.00332   0.01592
   D94       -3.13579  -0.00002  -0.00001   0.00247   0.00246  -3.13332
   D95        0.01312  -0.00002  -0.00001   0.00495   0.00494   0.01806
   D96       -2.85177  -0.00034   0.00000  -0.00185  -0.00182  -2.85359
   D97       -3.10859   0.00009   0.00000  -0.00122  -0.00123  -3.10982
   D98        0.30971  -0.00023   0.00001  -0.00802  -0.00799   0.30173
   D99       -0.00494   0.00020   0.00001  -0.00037  -0.00036  -0.00529
   D100       3.11669   0.00015   0.00001  -0.00248  -0.00246   3.11423
   D101      -3.13974   0.00002   0.00000   0.00050   0.00050  -3.13923
   D102      -0.01810  -0.00003   0.00000  -0.00161  -0.00160  -0.01970
   D103      -0.00487  -0.00011   0.00000  -0.00275  -0.00275  -0.00762
   D104       2.85109  -0.00002  -0.00001   0.00256   0.00257   2.85367
   D105      -3.12620  -0.00005   0.00000  -0.00060  -0.00061  -3.12681
   D106      -0.27024   0.00003  -0.00001   0.00471   0.00471  -0.26553
   D107       0.91036  -0.00021  -0.00003   0.01499   0.01491   0.92528
   D108       2.97019   0.00004   0.00002  -0.00457  -0.00454   2.96565
   D109      -1.22898   0.00148   0.00000  -0.00668  -0.00669  -1.23566
   D110      -1.89858  -0.00047  -0.00002   0.00790   0.00785  -1.89074
   D111       0.16125  -0.00023   0.00004  -0.01165  -0.01161   0.14964
   D112       2.24526   0.00122   0.00001  -0.01377  -0.01375   2.23151
   D113      -0.46041   0.00064   0.00002  -0.02300  -0.02247  -0.48288
   D114       1.56950   0.00138   0.00001   0.00048   0.00117   1.57068
   D115       1.04506   0.00060  -0.00027   0.09892   0.09910   1.14416
   D116      -1.07840  -0.00131  -0.00022   0.06320   0.06329  -1.01511
   D117      -2.68498  -0.00077   0.00014  -0.07433  -0.07426  -2.75924
   D118       1.60171  -0.00173   0.00009  -0.05533  -0.05536   1.54634
   D119      -0.61480  -0.00154   0.00011  -0.05159  -0.05157  -0.66637
   D120      -0.75175   0.00094   0.00011  -0.03617  -0.03600  -0.78775
   D121      -2.74825  -0.00002   0.00006  -0.01717  -0.01710  -2.76535
   D122       1.31843   0.00017   0.00008  -0.01343  -0.01331   1.30512
   D123       3.09713  -0.00038   0.00000  -0.00251  -0.00251   3.09462
   D124       1.05050  -0.00015   0.00000  -0.00349  -0.00348   1.04702
   D125      -1.09072   0.00033   0.00001  -0.00025  -0.00024  -1.09097
   D126      -1.07431  -0.00029   0.00001  -0.00206  -0.00205  -1.07636
   D127      -3.12094  -0.00006   0.00002  -0.00304  -0.00302  -3.12396
   D128       1.02102   0.00042   0.00002   0.00020   0.00021   1.02123
   D129       1.00108  -0.00022   0.00001  -0.00085  -0.00083   1.00025
   D130      -1.04555   0.00001   0.00001  -0.00183  -0.00180  -1.04735
   D131       3.09641   0.00049   0.00002   0.00142   0.00143   3.09784
   D132      -1.04907  -0.00048   0.00000  -0.01050  -0.01050  -1.05957
   D133      -3.11851  -0.00066   0.00000  -0.01083  -0.01082  -3.12933
   D134       1.08555  -0.00080  -0.00001  -0.01785  -0.01786   1.06770
   D135       1.06926   0.00010   0.00000  -0.00842  -0.00842   1.06084
   D136      -1.00017  -0.00007   0.00000  -0.00874  -0.00874  -1.00891
   D137      -3.07929  -0.00022  -0.00001  -0.01577  -0.01578  -3.09507
   D138       3.08430   0.00005   0.00000  -0.00625  -0.00625   3.07805
   D139       1.01486  -0.00013   0.00000  -0.00657  -0.00657   1.00830
   D140      -1.06426  -0.00027  -0.00001  -0.01360  -0.01361  -1.07787
   D141       1.36005  -0.00153   0.00003  -0.02715  -0.02711   1.33294
   D142      -1.71709  -0.00120  -0.00002  -0.03413  -0.03413  -1.75123
   D143      -2.79523  -0.00115   0.00002  -0.03454  -0.03450  -2.82973
   D144       0.41081  -0.00082  -0.00003  -0.04151  -0.04153   0.36929
   D145      -0.73374  -0.00076   0.00002  -0.03420  -0.03418  -0.76792
   D146       2.47230  -0.00043  -0.00003  -0.04118  -0.04120   2.43110
   D147       2.56982   0.00156  -0.00013   0.01374   0.01364   2.58346
   D148      -0.63632   0.00122  -0.00008   0.02061   0.02057  -0.61576
   D149       2.92333   0.00084   0.00004   0.01370   0.01374   2.93706
   D150      -0.04945  -0.00056  -0.00005   0.00027   0.00021  -0.04924
   D151      -0.15470   0.00122   0.00000   0.00655   0.00657  -0.14814
   D152      -3.12748  -0.00018  -0.00010  -0.00688  -0.00696  -3.13444
   D153       2.54031   0.00117   0.00015  -0.01420  -0.01396   2.52635
   D154      -1.73985   0.00080   0.00014  -0.00480  -0.00461  -1.74446
   D155       0.55898   0.00075   0.00014  -0.01675  -0.01668   0.54230
         Item               Value     Threshold  Converged?
 Maximum Force            0.006179     0.000450     NO 
 RMS     Force            0.000737     0.000300     NO 
 Maximum Displacement     0.159998     0.001800     NO 
 RMS     Displacement     0.036596     0.001200     NO 
 Predicted change in Energy=-4.467935D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.248156    0.917509    0.930168
      2          6           0       -4.785896    1.108120   -0.507450
      3          6           0       -4.773638   -0.190140   -1.349738
      4          6           0       -3.384935   -0.716962   -1.697293
      5          8           0       -2.498597    0.196697   -2.106135
      6          8           0       -3.100950   -1.954870   -1.624174
      7          6           0       -1.232329    5.101388    1.538164
      8          6           0       -1.135085    4.634423    0.065166
      9          6           0       -0.294857    3.399839   -0.066477
     10          6           0       -0.594790    2.104897   -0.449755
     11          7           0        1.063009    3.373424    0.290288
     12          6           0        1.540044    2.102601    0.127442
     13          7           0        0.553472    1.302371   -0.312510
     14          6           0        5.928742    0.964358    1.582155
     15          6           0        6.093164   -0.281622    0.670811
     16          6           0        4.831385   -0.626776   -0.079054
     17          6           0        3.502940   -0.667721    0.316091
     18          7           0        4.804405   -0.958962   -1.442079
     19          6           0        3.508009   -1.165515   -1.833798
     20          7           0        2.689026   -0.989016   -0.784163
     21          1           0       -4.864135    0.196038    1.483395
     22          1           0       -4.263150    1.865743    1.484139
     23          1           0       -3.213297    0.548786    0.920286
     24          1           0       -5.820914    1.474935   -0.457340
     25          1           0       -4.201325    1.874475   -1.032831
     26          1           0       -5.318402   -0.993968   -0.840224
     27          1           0       -5.288783   -0.007634   -2.304725
     28          1           0       -1.689042    4.326645    2.165333
     29          1           0       -1.846983    6.006175    1.610022
     30          1           0       -0.244821    5.342291    1.956166
     31          1           0       -2.135492    4.417041   -0.323334
     32          1           0       -0.728182    5.446124   -0.555309
     33          1           0       -1.517968    1.704090   -0.843049
     34          1           0        1.598866    4.168207    0.615912
     35          1           0        2.558969    1.809855    0.316876
     36          1           0        5.775698    1.871773    0.986114
     37          1           0        5.079892    0.850526    2.267525
     38          1           0        6.826355    1.106841    2.193772
     39          1           0        6.413283   -1.138981    1.277869
     40          1           0        6.902152   -0.095674   -0.049423
     41          1           0        3.088659   -0.504020    1.297711
     42          1           0        5.616730   -1.028064   -2.043964
     43          1           0        3.202864   -1.410028   -2.839035
     44          8           0       -0.368615   -0.895548   -2.489282
     45          1           0       -0.707685   -1.787764   -2.703683
     46          1           0       -1.432096   -0.272666   -2.385543
     47          6           0       -2.650991   -1.485558    3.410392
     48          1           0       -3.025667   -1.221852    2.416265
     49          1           0       -3.205633   -2.366878    3.762883
     50          1           0       -2.886940   -0.656230    4.087931
     51          6           0       -1.129744   -1.753962    3.402110
     52          1           0       -0.786884   -1.967177    4.423555
     53          1           0       -0.595085   -0.855407    3.064229
     54          6           0       -0.708580   -2.960547    2.510416
     55          1           0       -1.186634   -3.876846    2.879441
     56          1           0        0.378212   -3.098855    2.562667
     57          6           0       -1.089465   -2.714137    1.064634
     58          8           0       -0.409074   -1.919298    0.323327
     59          7           0       -2.199851   -3.290598    0.572616
     60          1           0       -2.563442   -2.985830   -0.346493
     61          1           0       -2.754130   -3.916115    1.143616
     62         30           0        0.640919   -0.697437   -0.836453
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1739656      0.1052160      0.0883850
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2944.8010735960 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19604 LenP2D=   73446.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.65D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999984   -0.005336   -0.001260    0.001680 Ang=  -0.66 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.47713509     A.U. after   11 cycles
            NFock= 11  Conv=0.43D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19604 LenP2D=   73446.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000284093    0.000276180    0.000207174
      3        6          -0.000377958   -0.000931059   -0.000234038
      4        6           0.000755522    0.005550373   -0.001281506
      5        8          -0.002119743   -0.003132568    0.001317643
      6        8           0.000262894   -0.001031998    0.000601648
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000275210    0.000345612   -0.000368441
      9        6           0.000245578    0.000099923   -0.000725218
     10        6           0.000142267   -0.000479089    0.000466270
     11        7          -0.000205193   -0.000643790   -0.000068933
     12        6          -0.000430257    0.000056669    0.000534291
     13        7           0.000242664    0.000065818   -0.000910510
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000339494    0.000562948    0.000029524
     16        6          -0.000403800   -0.000400792    0.000101356
     17        6           0.000147023    0.000213810   -0.000501056
     18        7           0.000257435    0.000584734   -0.000412903
     19        6          -0.000215992    0.000117567    0.000205057
     20        7           0.000022834   -0.000806193    0.000549904
     21        1           0.000222714   -0.000034159    0.000146645
     22        1          -0.000168510   -0.000266551   -0.000125089
     23        1          -0.000108516    0.000417024    0.000055356
     24        1           0.000292378   -0.000097638   -0.000081603
     25        1          -0.000030518   -0.000324729    0.000031376
     26        1           0.000142040    0.000089491   -0.000103968
     27        1           0.000159523    0.000410574    0.000185611
     28        1           0.000276850    0.000176530    0.000127601
     29        1          -0.000101988   -0.000204021    0.000263750
     30        1          -0.000531488   -0.000064899    0.000006635
     31        1           0.000115701   -0.000052783    0.000022959
     32        1          -0.000003671   -0.000296070    0.000058048
     33        1          -0.000112980    0.000082117    0.000212957
     34        1          -0.000006811   -0.000091386   -0.000061004
     35        1          -0.000014017   -0.000009900   -0.000066665
     36        1          -0.000331206    0.000088813   -0.000210413
     37        1           0.000179988   -0.000384481    0.000107304
     38        1           0.000362219    0.000126607   -0.000438554
     39        1          -0.000596082   -0.000031046    0.000321029
     40        1           0.000173027   -0.000223660    0.000413396
     41        1           0.000142136    0.000102056    0.000045545
     42        1          -0.000044708    0.000052672    0.000038645
     43        1           0.000036632   -0.000089794    0.000054270
     44        8          -0.003387437    0.000436163   -0.000244558
     45        1           0.003712686   -0.002811903   -0.002532007
     46        1          -0.000169385    0.001206388    0.000199514
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000074851   -0.000043951    0.000468379
     49        1           0.000186787    0.000322798   -0.000033876
     50        1          -0.000118230    0.000100280   -0.000098809
     51        6          -0.000176110   -0.000210131    0.001073870
     52        1          -0.000073160    0.000567682   -0.000210435
     53        1           0.000057693   -0.000122686   -0.000057828
     54        6           0.000817833   -0.000221496   -0.000038688
     55        1           0.000015411    0.000285541   -0.000178920
     56        1          -0.000470368    0.000023358    0.000125756
     57        6          -0.005565599   -0.002326087   -0.005048472
     58        8           0.007600105    0.002274313    0.008197151
     59        7           0.001527814   -0.000720121    0.002805211
     60        1          -0.000763422    0.001167426   -0.002983157
     61        1           0.000226507   -0.000119147    0.000186959
     62       30          -0.002063091    0.000664557   -0.001938379
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008197151 RMS     0.001326652

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.007107330 RMS     0.000698344
 Search for a local minimum.
 Step number  42 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   40   39   41   42
 DE= -6.23D-04 DEPred=-4.47D-04 R= 1.39D+00
 TightC=F SS=  1.41D+00  RLast= 3.05D-01 DXNew= 2.5227D+00 9.1553D-01
 Trust test= 1.39D+00 RLast= 3.05D-01 DXMaxT set to 1.50D+00
 ITU=  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0
     Eigenvalues ---    0.00000   0.00124   0.00241   0.00262   0.00270
     Eigenvalues ---    0.00337   0.00353   0.00435   0.00502   0.00533
     Eigenvalues ---    0.00825   0.00890   0.01015   0.01303   0.01329
     Eigenvalues ---    0.01658   0.01727   0.01810   0.01944   0.02129
     Eigenvalues ---    0.02198   0.02326   0.02344   0.02360   0.02473
     Eigenvalues ---    0.02526   0.02547   0.02707   0.02730   0.02754
     Eigenvalues ---    0.03005   0.03200   0.03322   0.03533   0.03734
     Eigenvalues ---    0.03949   0.04201   0.04337   0.04580   0.04699
     Eigenvalues ---    0.04824   0.04955   0.05200   0.05297   0.05349
     Eigenvalues ---    0.05420   0.05438   0.05450   0.05492   0.05522
     Eigenvalues ---    0.05569   0.05574   0.05594   0.05651   0.05954
     Eigenvalues ---    0.06404   0.07364   0.08446   0.08489   0.08616
     Eigenvalues ---    0.08888   0.09328   0.09359   0.09578   0.09717
     Eigenvalues ---    0.10065   0.11594   0.12107   0.12343   0.12517
     Eigenvalues ---    0.12614   0.12775   0.12902   0.13402   0.13862
     Eigenvalues ---    0.14931   0.15251   0.15692   0.15824   0.15955
     Eigenvalues ---    0.15981   0.15985   0.15993   0.15996   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16002   0.16005   0.16012
     Eigenvalues ---    0.16025   0.16061   0.16088   0.16167   0.16226
     Eigenvalues ---    0.16651   0.16887   0.17499   0.19254   0.19762
     Eigenvalues ---    0.21303   0.21717   0.22224   0.22458   0.22817
     Eigenvalues ---    0.22924   0.23123   0.23774   0.23789   0.24217
     Eigenvalues ---    0.24560   0.24785   0.25536   0.27619   0.28124
     Eigenvalues ---    0.28259   0.28489   0.28633   0.29075   0.29319
     Eigenvalues ---    0.29574   0.31224   0.32541   0.32592   0.33726
     Eigenvalues ---    0.36581   0.36843   0.36917   0.37127   0.37159
     Eigenvalues ---    0.37199   0.37215   0.37223   0.37225   0.37227
     Eigenvalues ---    0.37227   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37231   0.37232   0.37232   0.37236
     Eigenvalues ---    0.37242   0.37248   0.37253   0.37272   0.37303
     Eigenvalues ---    0.37439   0.37626   0.39954   0.41321   0.43162
     Eigenvalues ---    0.43871   0.45557   0.47186   0.47258   0.47684
     Eigenvalues ---    0.47692   0.47875   0.50499   0.50595   0.51172
     Eigenvalues ---    0.55188   0.58573   0.59590   0.59869   0.61342
     Eigenvalues ---    0.69615   0.76713   0.84079  12.043111000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   2.33D-07 Eigenvector:
                         D148      D155      D153      D154      D147
   1                    0.44780  -0.44763  -0.44733  -0.44704   0.44589
                          R14      D115       D29      D116      D117
   1                    0.00951   0.00682  -0.00516   0.00513  -0.00405
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    42   41
 RFO step:  Lambda=-2.40935261D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    2.07366   -1.07366
 Iteration  1 RMS(Cart)=  0.08664468 RMS(Int)=  0.03243972
 Iteration  2 RMS(Cart)=  0.01626182 RMS(Int)=  0.00874866
 Iteration  3 RMS(Cart)=  0.01316543 RMS(Int)=  0.00136352
 Iteration  4 RMS(Cart)=  0.00090335 RMS(Int)=  0.00108861
 Iteration  5 RMS(Cart)=  0.00001205 RMS(Int)=  0.00108856
 Iteration  6 RMS(Cart)=  0.00000004 RMS(Int)=  0.00108856
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00037   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00028   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735   0.00006   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00011   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114  -0.00028   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690  -0.00052   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00060   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00071   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561   0.00014   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00036   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00042   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750   0.00053   0.00000   0.00000   0.00000   6.28750
    R1        2.92282  -0.00007  -0.00267   0.00197  -0.00068   2.92213
    R2        2.07527  -0.00005   0.00084   0.00038   0.00134   2.07660
    R3        2.07548  -0.00028   0.00014  -0.00003   0.00021   2.07569
    R4        2.07611  -0.00024  -0.00003  -0.00111  -0.00136   2.07475
    R5        2.92455  -0.00017  -0.00168  -0.00154  -0.00332   2.92123
    R6        2.07726  -0.00031  -0.00029   0.00058   0.00029   2.07755
    R7        2.07444  -0.00026  -0.00087  -0.00064  -0.00151   2.07293
    R8        2.88258  -0.00030  -0.00122   0.00203   0.00057   2.88315
    R9        2.07226  -0.00018  -0.00002   0.00002   0.00000   2.07226
   R10        2.07929  -0.00015  -0.00041   0.00005  -0.00037   2.07892
   R11        2.52653  -0.00345   0.00330  -0.00073   0.00382   2.53035
   R12        2.40405   0.00182   0.00139  -0.00220  -0.00156   2.40249
   R13        2.26436   0.00057   0.00536   0.02724   0.03456   2.29891
   R14        4.97145   0.00050   0.15463   0.35949   0.51164   5.48308
   R15        2.92586   0.00099  -0.00121   0.00477   0.00368   2.92954
   R16        2.07195  -0.00019   0.00041  -0.00100  -0.00049   2.07146
   R17        2.07147  -0.00010  -0.00013  -0.00010  -0.00031   2.07116
   R18        2.07692  -0.00047  -0.00117  -0.00079  -0.00206   2.07486
   R19        2.83302   0.00023   0.00122   0.00033   0.00163   2.83465
   R20        2.06923  -0.00010  -0.00062  -0.00056  -0.00118   2.06805
   R21        2.07820  -0.00025   0.00015  -0.00051  -0.00036   2.07784
   R22        2.61421  -0.00003  -0.00007  -0.00102  -0.00088   2.61333
   R23        2.65355  -0.00024   0.00007   0.00042   0.00043   2.65399
   R24        2.66001  -0.00025  -0.00004   0.00081   0.00088   2.66089
   R25        2.04194  -0.00003   0.00033   0.00105   0.00138   2.04332
   R26        2.58352  -0.00047  -0.00031  -0.00164  -0.00204   2.58148
   R27        1.91306  -0.00010  -0.00013  -0.00018  -0.00030   1.91276
   R28        2.54044  -0.00039  -0.00034  -0.00085  -0.00119   2.53924
   R29        2.03512  -0.00003  -0.00014   0.00005  -0.00008   2.03503
   R30        3.91013  -0.00069   0.00269  -0.00739  -0.00456   3.90557
   R31        2.93367  -0.00104   0.00181  -0.00108   0.00074   2.93441
   R32        2.07189   0.00022  -0.00038   0.00002  -0.00042   2.07147
   R33        2.07288  -0.00004  -0.00083   0.00018  -0.00079   2.07209
   R34        2.07017   0.00002   0.00004  -0.00012   0.00012   2.07028
   R35        2.84936  -0.00045  -0.00001  -0.00131  -0.00152   2.84784
   R36        2.07531   0.00006  -0.00103  -0.00082  -0.00185   2.07346
   R37        2.07679  -0.00015  -0.00027  -0.00035  -0.00062   2.07617
   R38        2.62024  -0.00088  -0.00090  -0.00135  -0.00248   2.61776
   R39        2.65162   0.00010  -0.00035  -0.00044  -0.00075   2.65087
   R40        2.65656  -0.00074  -0.00083  -0.00041  -0.00146   2.65510
   R41        2.03706  -0.00001   0.00026   0.00032   0.00058   2.03764
   R42        2.58882   0.00017  -0.00019  -0.00093  -0.00107   2.58775
   R43        1.91499  -0.00006  -0.00017  -0.00038  -0.00055   1.91443
   R44        2.53788  -0.00006  -0.00087  -0.00091  -0.00178   2.53610
   R45        2.03828  -0.00004  -0.00017  -0.00030  -0.00047   2.03781
   R46        3.91064  -0.00039   0.00533   0.00244   0.00756   3.91819
   R47        1.84864   0.00155   0.00328  -0.00765  -0.00294   1.84570
   R48        2.33726   0.00123  -0.02165  -0.04613  -0.06611   2.27115
   R49        3.67903   0.00215  -0.01238   0.01132  -0.00108   3.67794
   R50        2.06855  -0.00047  -0.00104   0.00006  -0.00089   2.06765
   R51        2.07750  -0.00037  -0.00091  -0.00021  -0.00125   2.07625
   R52        2.07226   0.00004   0.00003   0.00034   0.00036   2.07262
   R53        2.91919  -0.00034  -0.00044   0.00061   0.00028   2.91946
   R54        2.07557  -0.00034  -0.00157  -0.00139  -0.00296   2.07262
   R55        2.07649  -0.00006  -0.00023   0.00098   0.00076   2.07724
   R56        2.94479   0.00104  -0.00205   0.00331   0.00127   2.94606
   R57        2.07381  -0.00030  -0.00014  -0.00056  -0.00071   2.07311
   R58        2.07266  -0.00045   0.00024   0.00076   0.00099   2.07365
   R59        2.86347   0.00041  -0.00093   0.00406   0.00322   2.86669
   R60        2.42315   0.00043  -0.00226   0.00057  -0.00155   2.42160
   R61        2.54050  -0.00093  -0.00078   0.00140   0.00062   2.54112
   R62        3.75125  -0.00106  -0.00646  -0.00951  -0.01582   3.73542
   R63        1.95460   0.00329  -0.00164   0.00489   0.00325   1.95785
   R64        1.91277   0.00004  -0.00016  -0.00033  -0.00049   1.91228
    A1        1.93285   0.00038  -0.00409  -0.00234  -0.00650   1.92634
    A2        1.93657  -0.00015   0.00207   0.00211   0.00412   1.94069
    A3        1.93959   0.00003   0.00019  -0.00035  -0.00006   1.93953
    A4        1.88121  -0.00013  -0.00143   0.00139  -0.00017   1.88103
    A5        1.88850  -0.00009   0.00071  -0.00022   0.00055   1.88905
    A6        1.88300  -0.00005   0.00264  -0.00053   0.00218   1.88519
    A7        1.98203   0.00027  -0.00694  -0.00205  -0.00926   1.97277
    A8        1.90298  -0.00008   0.00214  -0.00048   0.00189   1.90487
    A9        1.92383   0.00002  -0.00231   0.00353   0.00117   1.92499
   A10        1.88831  -0.00026   0.00393  -0.00279   0.00120   1.88951
   A11        1.89752  -0.00004   0.00053   0.00265   0.00322   1.90074
   A12        1.86530   0.00007   0.00342  -0.00095   0.00242   1.86772
   A13        2.00528   0.00060  -0.00807   0.00132  -0.00743   1.99785
   A14        1.93704  -0.00033   0.00015   0.00039   0.00071   1.93775
   A15        1.90659  -0.00020   0.00450   0.00110   0.00578   1.91237
   A16        1.88070  -0.00013  -0.00019   0.00130   0.00123   1.88193
   A17        1.86059  -0.00016   0.00279  -0.00149   0.00162   1.86221
   A18        1.86740   0.00020   0.00150  -0.00303  -0.00163   1.86577
   A19        2.02327   0.00154  -0.00410   0.00167  -0.00246   2.02081
   A20        2.12492  -0.00088   0.00220  -0.00278  -0.00023   2.12469
   A21        2.13478  -0.00066   0.00197   0.00111   0.00276   2.13754
   A22        1.97542   0.00052   0.00396   0.01107   0.01880   1.99422
   A23        1.68875   0.00102  -0.01549  -0.03044  -0.05223   1.63652
   A24        1.93611   0.00015  -0.00031  -0.00057  -0.00099   1.93512
   A25        1.92466   0.00030  -0.00067   0.00178   0.00111   1.92577
   A26        1.95142   0.00026  -0.00113   0.00050  -0.00061   1.95081
   A27        1.88827  -0.00024   0.00066  -0.00166  -0.00102   1.88726
   A28        1.88767  -0.00031   0.00058  -0.00058  -0.00001   1.88766
   A29        1.87335  -0.00020   0.00099   0.00045   0.00155   1.87490
   A30        1.94670   0.00021  -0.00052   0.00197   0.00157   1.94827
   A31        1.91775  -0.00015  -0.00157   0.00118  -0.00033   1.91742
   A32        1.91495   0.00017  -0.00163   0.00182   0.00004   1.91499
   A33        1.89379  -0.00020   0.00019  -0.00119  -0.00104   1.89275
   A34        1.92934  -0.00008   0.00167  -0.00045   0.00118   1.93052
   A35        1.85917   0.00004   0.00199  -0.00360  -0.00159   1.85757
   A36        2.30997  -0.00006  -0.00060   0.00043  -0.00008   2.30989
   A37        2.13548   0.00023   0.00039  -0.00140  -0.00138   2.13410
   A38        1.83635  -0.00018  -0.00016   0.00002  -0.00022   1.83613
   A39        1.90689  -0.00003   0.00006  -0.00064  -0.00061   1.90629
   A40        2.25660  -0.00011   0.00096  -0.00073   0.00021   2.25681
   A41        2.11876   0.00016  -0.00093   0.00085  -0.00009   2.11867
   A42        1.90143   0.00017  -0.00004   0.00055   0.00056   1.90199
   A43        2.18806  -0.00005  -0.00013  -0.00023  -0.00039   2.18767
   A44        2.19370  -0.00013   0.00017  -0.00032  -0.00018   2.19352
   A45        1.91371  -0.00002   0.00020  -0.00030  -0.00002   1.91369
   A46        2.16743   0.00005   0.00035   0.00064   0.00091   2.16834
   A47        2.20197  -0.00002  -0.00041  -0.00034  -0.00083   2.20114
   A48        1.86626   0.00006  -0.00015   0.00065   0.00039   1.86666
   A49        2.16616   0.00007  -0.00277  -0.00479  -0.00715   2.15901
   A50        2.24870  -0.00010   0.00220   0.00382   0.00547   2.25418
   A51        1.93896  -0.00003  -0.00015  -0.00041  -0.00053   1.93843
   A52        1.94493  -0.00029   0.00165  -0.00077   0.00095   1.94588
   A53        1.92341  -0.00027   0.00130  -0.00073   0.00045   1.92386
   A54        1.89393   0.00019  -0.00161  -0.00006  -0.00153   1.89240
   A55        1.88625   0.00011  -0.00170  -0.00003  -0.00182   1.88443
   A56        1.87416   0.00032   0.00040   0.00211   0.00246   1.87662
   A57        1.96821  -0.00104   0.00103  -0.00300  -0.00249   1.96573
   A58        1.91023   0.00005   0.00028   0.00086   0.00128   1.91151
   A59        1.90381   0.00036   0.00184   0.00121   0.00323   1.90704
   A60        1.91785   0.00034  -0.00231   0.00069  -0.00148   1.91636
   A61        1.90584   0.00040  -0.00043   0.00169   0.00139   1.90723
   A62        1.85436  -0.00005  -0.00047  -0.00133  -0.00186   1.85250
   A63        2.30067  -0.00102   0.00031  -0.00038  -0.00045   2.30022
   A64        2.15720   0.00078  -0.00084  -0.00073  -0.00131   2.15588
   A65        1.82494   0.00023   0.00060   0.00074   0.00138   1.82632
   A66        1.91602   0.00019  -0.00045  -0.00037  -0.00082   1.91520
   A67        2.24367  -0.00026  -0.00031   0.00004  -0.00029   2.24337
   A68        2.12340   0.00007   0.00087   0.00032   0.00118   2.12458
   A69        1.90884  -0.00041  -0.00071  -0.00053  -0.00132   1.90752
   A70        2.18668   0.00019  -0.00016  -0.00023  -0.00036   2.18632
   A71        2.18764   0.00023   0.00087   0.00080   0.00170   2.18934
   A72        1.91111  -0.00008   0.00011   0.00030   0.00030   1.91141
   A73        2.17534   0.00002  -0.00010  -0.00115  -0.00120   2.17413
   A74        2.19650   0.00006  -0.00005   0.00075   0.00075   2.19725
   A75        1.86363   0.00008   0.00035   0.00015   0.00059   1.86423
   A76        2.16589  -0.00040  -0.00361  -0.00731  -0.01141   2.15447
   A77        2.21719   0.00034   0.00502   0.00722   0.01257   2.22976
   A78        1.75145   0.00103   0.02167   0.05057   0.07496   1.82641
   A79        2.04722   0.00126   0.02375   0.04442   0.06759   2.11481
   A80        1.90013  -0.00094   0.00051  -0.02528  -0.03399   1.86614
   A81        1.85804  -0.00180  -0.06155  -0.13424  -0.19088   1.66716
   A82        2.95229   0.00003   0.02229   0.04769   0.06465   3.01695
   A83        1.88771   0.00000   0.00284  -0.00324  -0.00037   1.88734
   A84        1.88104  -0.00016  -0.00064  -0.00011  -0.00080   1.88024
   A85        1.95418   0.00006  -0.00351   0.00274  -0.00085   1.95333
   A86        1.87509  -0.00006   0.00056   0.00069   0.00134   1.87643
   A87        1.93827  -0.00001  -0.00101   0.00192   0.00095   1.93922
   A88        1.92475   0.00016   0.00194  -0.00214  -0.00023   1.92452
   A89        1.91362  -0.00016   0.00324  -0.00556  -0.00242   1.91121
   A90        1.91636  -0.00039  -0.00054  -0.00229  -0.00273   1.91363
   A91        1.98641   0.00087  -0.00726   0.01315   0.00585   1.99226
   A92        1.86797   0.00003  -0.00045  -0.00146  -0.00193   1.86604
   A93        1.87285   0.00013   0.00387   0.00004   0.00392   1.87677
   A94        1.90256  -0.00051   0.00161  -0.00465  -0.00303   1.89952
   A95        1.91383   0.00098  -0.00315   0.00964   0.00630   1.92014
   A96        1.91578  -0.00064   0.00500  -0.00761  -0.00259   1.91319
   A97        1.93064  -0.00075  -0.00271  -0.00148  -0.00393   1.92671
   A98        1.88634  -0.00008  -0.00064  -0.00308  -0.00366   1.88268
   A99        1.92530  -0.00014  -0.00318   0.00314  -0.00008   1.92522
   A100       1.89128   0.00064   0.00491  -0.00087   0.00390   1.89518
   A101       2.11651  -0.00186   0.00646  -0.00809  -0.00147   2.11504
   A102       2.07954   0.00135  -0.00485   0.00682   0.00187   2.08141
   A103       2.08572   0.00048  -0.00122   0.00043  -0.00089   2.08484
   A104       3.13390  -0.00711  -0.00276  -0.00512  -0.00828   3.12561
   A105       2.08198  -0.00010   0.00675  -0.00117   0.00554   2.08752
   A106       2.10693  -0.00020   0.00222  -0.00089   0.00129   2.10822
   A107       2.08389   0.00031  -0.00683   0.00044  -0.00643   2.07746
   A108       1.74326   0.00128  -0.00366  -0.00349  -0.00885   1.73440
   A109       1.86649   0.00002  -0.00820  -0.01709  -0.02648   1.84001
   A110       2.00932  -0.00214   0.02155   0.02039   0.04248   2.05179
   A111       2.11802  -0.00083  -0.01436  -0.02590  -0.04067   2.07735
   A112       2.00645  -0.00082  -0.00114  -0.00053  -0.00137   2.00508
   A113       1.73057   0.00212   0.00781   0.02632   0.03423   1.76480
    D1       -1.06665   0.00021  -0.01246   0.01970   0.00705  -1.05960
    D2        1.04019   0.00000  -0.01050   0.01446   0.00383   1.04401
    D3        3.08262   0.00005  -0.00642   0.01505   0.00855   3.09117
    D4        3.12810   0.00022  -0.00934   0.01812   0.00886   3.13696
    D5       -1.04825   0.00001  -0.00738   0.01287   0.00564  -1.04261
    D6        0.99418   0.00006  -0.00330   0.01347   0.01036   1.00455
    D7        1.03295   0.00036  -0.01418   0.01762   0.00337   1.03632
    D8        3.13979   0.00016  -0.01222   0.01237   0.00015   3.13993
    D9       -1.10097   0.00021  -0.00815   0.01297   0.00487  -1.09610
   D10       -1.18151  -0.00016   0.01716  -0.00323   0.01419  -1.16732
   D11        0.95743  -0.00014   0.01092  -0.00020   0.01084   0.96827
   D12        3.01233  -0.00021   0.01561  -0.00300   0.01285   3.02517
   D13        2.98660  -0.00005   0.01615   0.00068   0.01693   3.00352
   D14       -1.15765  -0.00003   0.00990   0.00371   0.01358  -1.14407
   D15        0.89725  -0.00010   0.01460   0.00090   0.01559   0.91283
   D16        0.96691   0.00002   0.00976   0.00189   0.01170   0.97862
   D17        3.10585   0.00004   0.00351   0.00492   0.00836   3.11421
   D18       -1.12244  -0.00002   0.00821   0.00211   0.01037  -1.11207
   D19       -0.77010  -0.00040  -0.00150   0.00754   0.00630  -0.76380
   D20        2.39329  -0.00037  -0.00520   0.00763   0.00216   2.39545
   D21       -2.93907  -0.00029   0.00418   0.00509   0.00962  -2.92945
   D22        0.22432  -0.00027   0.00048   0.00518   0.00548   0.22980
   D23        1.34458  -0.00039   0.00118   0.00870   0.01011   1.35469
   D24       -1.77523  -0.00036  -0.00252   0.00878   0.00598  -1.76925
   D25       -3.12253   0.00038   0.00303   0.00818   0.01080  -3.11174
   D26       -0.00287   0.00035   0.00676   0.00804   0.01492   0.01206
   D27        3.01625  -0.00032  -0.01801  -0.03218  -0.05046   2.96579
   D28       -0.10215  -0.00032  -0.02187  -0.03209  -0.05481  -0.15696
   D29       -0.67428  -0.00059  -0.05630  -0.16036  -0.20931  -0.88359
   D30        0.51067  -0.00044   0.04345   0.07007   0.11692   0.62760
   D31       -1.05388   0.00024  -0.02577  -0.02042  -0.04624  -1.10012
   D32        1.04695   0.00003  -0.02693  -0.01985  -0.04675   1.00020
   D33        3.08545   0.00008  -0.02639  -0.02246  -0.04885   3.03660
   D34        3.13768   0.00025  -0.02596  -0.01914  -0.04506   3.09263
   D35       -1.04467   0.00003  -0.02712  -0.01857  -0.04556  -1.09024
   D36        0.99383   0.00009  -0.02658  -0.02118  -0.04766   0.94617
   D37        1.05486   0.00014  -0.02602  -0.02121  -0.04735   1.00751
   D38       -3.12749  -0.00008  -0.02718  -0.02064  -0.04786   3.10783
   D39       -1.08899  -0.00002  -0.02664  -0.02325  -0.04996  -1.13895
   D40        1.99824  -0.00041  -0.02820  -0.04799  -0.07603   1.92221
   D41       -1.07797  -0.00014  -0.01872  -0.02553  -0.04411  -1.12208
   D42       -0.11659  -0.00022  -0.02604  -0.04991  -0.07592  -0.19251
   D43        3.09038   0.00005  -0.01656  -0.02745  -0.04400   3.04638
   D44       -2.14934  -0.00011  -0.02948  -0.04462  -0.07405  -2.22339
   D45        1.05763   0.00016  -0.02000  -0.02216  -0.04213   1.01550
   D46       -3.07148   0.00031   0.01495   0.00554   0.02044  -3.05104
   D47        0.11667  -0.00003   0.01289   0.01838   0.03128   0.14794
   D48        0.01289   0.00008   0.00667  -0.01417  -0.00755   0.00534
   D49       -3.08216  -0.00026   0.00461  -0.00133   0.00329  -3.07887
   D50        3.08635  -0.00030  -0.01100  -0.01020  -0.02115   3.06521
   D51       -0.05422  -0.00016  -0.00655  -0.01187  -0.01838  -0.07260
   D52       -0.00518  -0.00009  -0.00372   0.00697   0.00327  -0.00191
   D53        3.13744   0.00005   0.00073   0.00530   0.00603  -3.13972
   D54       -0.01606  -0.00005  -0.00726   0.01636   0.00917  -0.00689
   D55       -3.09400  -0.00050   0.00496   0.02125   0.02623  -3.06777
   D56        3.08333   0.00025  -0.00534   0.00467  -0.00064   3.08269
   D57        0.00539  -0.00020   0.00689   0.00956   0.01643   0.02181
   D58       -0.00480   0.00006  -0.00073   0.00312   0.00242  -0.00239
   D59        3.12472   0.00016   0.00817   0.00257   0.01070   3.13542
   D60        3.13576  -0.00008  -0.00520   0.00480  -0.00036   3.13541
   D61       -0.01790   0.00002   0.00370   0.00425   0.00792  -0.00998
   D62        0.01264  -0.00001   0.00483  -0.01179  -0.00702   0.00562
   D63        3.08657   0.00048  -0.00837  -0.01742  -0.02596   3.06061
   D64       -3.11658  -0.00011  -0.00430  -0.01124  -0.01550  -3.13209
   D65       -0.04265   0.00038  -0.01750  -0.01686  -0.03445  -0.07711
   D66        2.91009   0.00075  -0.01110   0.00309  -0.00794   2.90215
   D67        0.68930   0.00102   0.01106   0.04206   0.05289   0.74220
   D68       -1.21415  -0.00051  -0.00385   0.01071   0.00700  -1.20715
   D69       -0.15330   0.00018   0.00404   0.00932   0.01348  -0.13982
   D70       -2.37409   0.00045   0.02620   0.04830   0.07432  -2.29977
   D71        2.00564  -0.00107   0.01129   0.01695   0.02842   2.03406
   D72       -1.16826   0.00012   0.00470   0.03617   0.04072  -1.12754
   D73        2.97439   0.00037   0.00675   0.03673   0.04341   3.01781
   D74        0.95234   0.00020   0.00613   0.03717   0.04312   0.99546
   D75        0.94598   0.00015   0.00368   0.03529   0.03906   0.98505
   D76       -1.19455   0.00039   0.00573   0.03585   0.04175  -1.15279
   D77        3.06659   0.00022   0.00511   0.03629   0.04146   3.10804
   D78        3.02481   0.00018   0.00608   0.03695   0.04305   3.06786
   D79        0.88428   0.00043   0.00813   0.03751   0.04574   0.93002
   D80       -1.13777   0.00026   0.00751   0.03796   0.04544  -1.09233
   D81       -0.74928   0.00020  -0.04191  -0.08792  -0.12977  -0.87904
   D82        2.35797   0.00008  -0.03937  -0.10477  -0.14413   2.21384
   D83        1.38698  -0.00021  -0.04250  -0.08841  -0.13092   1.25607
   D84       -1.78895  -0.00033  -0.03997  -0.10525  -0.14528  -1.93423
   D85       -2.86873   0.00015  -0.04463  -0.08865  -0.13320  -3.00193
   D86        0.23852   0.00003  -0.04209  -0.10550  -0.14757   0.09095
   D87        3.09141   0.00021  -0.00322  -0.00116  -0.00454   3.08688
   D88       -0.06511  -0.00002   0.00400  -0.00172   0.00225  -0.06286
   D89       -0.02063   0.00030  -0.00538   0.01336   0.00787  -0.01275
   D90        3.10603   0.00007   0.00184   0.01279   0.01466   3.12070
   D91       -3.09923  -0.00019   0.00161   0.00103   0.00277  -3.09647
   D92        0.03471   0.00001   0.00069   0.00578   0.00653   0.04124
   D93        0.01592  -0.00031   0.00356  -0.01195  -0.00832   0.00760
   D94       -3.13332  -0.00011   0.00265  -0.00720  -0.00456  -3.13788
   D95        0.01806  -0.00020   0.00530  -0.01004  -0.00464   0.01342
   D96       -2.85359  -0.00031  -0.00195  -0.01168  -0.01345  -2.86704
   D97       -3.10982   0.00002  -0.00132  -0.00952  -0.01087  -3.12069
   D98        0.30173  -0.00010  -0.00857  -0.01115  -0.01969   0.28204
   D99       -0.00529   0.00020  -0.00038   0.00620   0.00581   0.00052
   D100       3.11423   0.00019  -0.00264   0.00205  -0.00066   3.11357
   D101      -3.13923   0.00000   0.00054   0.00146   0.00205  -3.13718
   D102      -0.01970  -0.00002  -0.00172  -0.00270  -0.00442  -0.02412
   D103      -0.00762   0.00000  -0.00295   0.00225  -0.00076  -0.00838
   D104       2.85367  -0.00003   0.00276   0.00096   0.00357   2.85724
   D105      -3.12681   0.00001  -0.00066   0.00650   0.00585  -3.12097
   D106      -0.26553  -0.00001   0.00506   0.00521   0.01018  -0.25535
   D107       0.92528  -0.00066   0.01601   0.01247   0.02826   0.95353
   D108       2.96565  -0.00007  -0.00488  -0.02508  -0.02993   2.93572
   D109      -1.23566   0.00151  -0.00718  -0.00977  -0.01697  -1.25263
   D110      -1.89074  -0.00073   0.00842   0.01230   0.02059  -1.87014
   D111       0.14964  -0.00013  -0.01246  -0.02525  -0.03759   0.11204
   D112       2.23151   0.00144  -0.01477  -0.00994  -0.02463   2.20688
   D113      -0.48288   0.00057  -0.02413  -0.03635  -0.05539  -0.53827
   D114       1.57068   0.00072   0.00126  -0.01177  -0.00334   1.56734
   D115       1.14416   0.00048   0.10640   0.26104   0.37119   1.51535
   D116      -1.01511  -0.00110   0.06795   0.19443   0.26689  -0.74822
   D117      -2.75924  -0.00049  -0.07973  -0.16054  -0.24052  -2.99976
   D118       1.54634  -0.00170  -0.05944  -0.12698  -0.18736   1.35899
   D119      -0.66637  -0.00191  -0.05537  -0.13246  -0.18819  -0.85456
   D120      -0.78775   0.00090  -0.03865  -0.08792  -0.12579  -0.91354
   D121      -2.76535  -0.00031  -0.01836  -0.05437  -0.07263  -2.83798
   D122       1.30512  -0.00052  -0.01429  -0.05985  -0.07346   1.23166
   D123       3.09462  -0.00031  -0.00270  -0.01029  -0.01301   3.08161
   D124       1.04702  -0.00002  -0.00374  -0.00389  -0.00766   1.03936
   D125      -1.09097   0.00032  -0.00026  -0.00542  -0.00578  -1.09675
   D126      -1.07636  -0.00028  -0.00220  -0.01119  -0.01341  -1.08977
   D127      -3.12396   0.00001  -0.00324  -0.00480  -0.00806  -3.13202
   D128       1.02123   0.00035   0.00023  -0.00633  -0.00618   1.01505
   D129       1.00025  -0.00026  -0.00090  -0.01050  -0.01128   0.98897
   D130      -1.04735   0.00003  -0.00194  -0.00410  -0.00593  -1.05329
   D131       3.09784   0.00038   0.00154  -0.00563  -0.00405   3.09379
   D132      -1.05957  -0.00037  -0.01127   0.02257   0.01139  -1.04818
   D133      -3.12933  -0.00047  -0.01161   0.02510   0.01363  -3.11569
   D134       1.06770  -0.00039  -0.01917   0.03194   0.01290   1.08060
   D135       1.06084   0.00007  -0.00904   0.02393   0.01489   1.07573
   D136      -1.00891  -0.00003  -0.00938   0.02646   0.01713  -0.99178
   D137      -3.09507   0.00006  -0.01694   0.03330   0.01639  -3.07868
   D138       3.07805  -0.00009  -0.00671   0.01986   0.01315   3.09120
   D139       1.00830  -0.00019  -0.00705   0.02239   0.01539   1.02369
   D140      -1.07787  -0.00010  -0.01461   0.02924   0.01466  -1.06321
   D141       1.33294  -0.00157  -0.02911  -0.04457  -0.07349   1.25945
   D142      -1.75123  -0.00093  -0.03665  -0.02763  -0.06420  -1.81543
   D143      -2.82973  -0.00093  -0.03705  -0.03133  -0.06823  -2.89796
   D144       0.36929  -0.00030  -0.04459  -0.01440  -0.05894   0.31034
   D145      -0.76792  -0.00073  -0.03670  -0.03377  -0.07038  -0.83830
   D146       2.43110  -0.00009  -0.04424  -0.01684  -0.06110   2.37000
   D147       2.58346   0.00069   0.01464   0.25974   0.27428   2.85774
   D148      -0.61576   0.00008   0.02208   0.24295   0.26507  -0.35069
   D149       2.93706  -0.00036   0.01475  -0.01943  -0.00464   2.93242
   D150      -0.04924  -0.00047   0.00022  -0.00740  -0.00714  -0.05638
   D151      -0.14814   0.00035   0.00705  -0.00251   0.00450  -0.14363
   D152      -3.13444   0.00024  -0.00748   0.00952   0.00201  -3.13244
   D153       2.52635   0.00054  -0.01499  -0.26404  -0.27833   2.24802
   D154      -1.74446   0.00005  -0.00495  -0.25404  -0.25920  -2.00366
   D155       0.54230   0.00009  -0.01791  -0.26719  -0.28565   0.25665
         Item               Value     Threshold  Converged?
 Maximum Force            0.007015     0.000450     NO 
 RMS     Force            0.000706     0.000300     NO 
 Maximum Displacement     0.457926     0.001800     NO 
 RMS     Displacement     0.086010     0.001200     NO 
 Predicted change in Energy=-9.502489D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.216499    0.932553    0.959643
      2          6           0       -4.760543    1.166328   -0.468815
      3          6           0       -4.778431   -0.119248   -1.327081
      4          6           0       -3.397350   -0.670852   -1.667823
      5          8           0       -2.486612    0.233766   -2.048808
      6          8           0       -3.141263   -1.914810   -1.610377
      7          6           0       -1.187200    5.103226    1.590953
      8          6           0       -1.062557    4.676916    0.105694
      9          6           0       -0.242523    3.429904   -0.044621
     10          6           0       -0.572836    2.135009   -0.400411
     11          7           0        1.119510    3.382588    0.294574
     12          6           0        1.570398    2.101834    0.144579
     13          7           0        0.564596    1.314795   -0.273138
     14          6           0        5.967458    0.956071    1.491618
     15          6           0        6.059818   -0.376270    0.699406
     16          6           0        4.797334   -0.686283   -0.062900
     17          6           0        3.467871   -0.714504    0.325274
     18          7           0        4.772028   -0.973520   -1.435726
     19          6           0        3.474985   -1.152925   -1.836595
     20          7           0        2.655051   -0.994611   -0.786005
     21          1           0       -4.844838    0.206636    1.494243
     22          1           0       -4.212697    1.864733    1.540610
     23          1           0       -3.189746    0.544609    0.933487
     24          1           0       -5.788069    1.551979   -0.404586
     25          1           0       -4.163101    1.928923   -0.983409
     26          1           0       -5.344987   -0.916022   -0.830416
     27          1           0       -5.282718    0.083251   -2.283608
     28          1           0       -1.715327    4.339495    2.173523
     29          1           0       -1.747137    6.041907    1.672139
     30          1           0       -0.204027    5.265957    2.051847
     31          1           0       -2.056607    4.490137   -0.312168
     32          1           0       -0.627972    5.499020   -0.481060
     33          1           0       -1.508659    1.745701   -0.777026
     34          1           0        1.673768    4.171231    0.603390
     35          1           0        2.583685    1.790165    0.333816
     36          1           0        5.864403    1.811239    0.813627
     37          1           0        5.114563    0.955369    2.180743
     38          1           0        6.873801    1.105397    2.088667
     39          1           0        6.288579   -1.198068    1.389498
     40          1           0        6.903435   -0.322978   -0.002396
     41          1           0        3.051704   -0.562438    1.308304
     42          1           0        5.586082   -1.034627   -2.035645
     43          1           0        3.170992   -1.360652   -2.850154
     44          8           0       -0.344089   -0.778947   -2.506903
     45          1           0       -0.563771   -1.639165   -2.913982
     46          1           0       -1.405735   -0.239352   -2.345149
     47          6           0       -2.593848   -1.507587    3.386553
     48          1           0       -2.963623   -1.189835    2.407024
     49          1           0       -3.202768   -2.358167    3.722524
     50          1           0       -2.761527   -0.683267    4.090338
     51          6           0       -1.094764   -1.878707    3.344419
     52          1           0       -0.751518   -2.131330    4.355010
     53          1           0       -0.507997   -1.009402    3.015303
     54          6           0       -0.763137   -3.089118    2.419559
     55          1           0       -1.300087   -3.982090    2.762753
     56          1           0        0.311920   -3.304222    2.465540
     57          6           0       -1.131923   -2.772900    0.982462
     58          8           0       -0.443192   -1.945442    0.287413
     59          7           0       -2.244874   -3.313148    0.455490
     60          1           0       -2.604631   -2.962278   -0.450527
     61          1           0       -2.808211   -3.962636    0.989187
     62         30           0        0.605746   -0.680306   -0.810996
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1735461      0.1063281      0.0882146
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2947.0858132803 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19616 LenP2D=   73495.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.64D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999952   -0.008568   -0.001341    0.004649 Ang=  -1.13 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.47812924     A.U. after   11 cycles
            NFock= 11  Conv=0.10D-07     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19616 LenP2D=   73495.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000313211    0.000103330    0.000724485
      3        6          -0.000058722   -0.001512740   -0.000903229
      4        6           0.003512088    0.008526831   -0.002215149
      5        8          -0.005530345   -0.005715825    0.003098110
      6        8          -0.000938860    0.000230542   -0.002018776
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000500872    0.000407298   -0.000446643
      9        6          -0.000326434    0.000756895    0.001318218
     10        6           0.000293261   -0.000567891   -0.001105816
     11        7          -0.000484903    0.000042139    0.000188325
     12        6           0.000179863   -0.000558063    0.000542595
     13        7          -0.001631369   -0.000702250   -0.000137185
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000276621    0.000557349   -0.000062533
     16        6           0.001104241    0.000316970   -0.000292034
     17        6          -0.000396811   -0.000117157   -0.000037117
     18        7           0.000343040   -0.000054261    0.000199719
     19        6          -0.000491124    0.000602541   -0.000801122
     20        7          -0.001277127   -0.000778454    0.001244173
     21        1           0.000687352    0.000208400    0.000409583
     22        1          -0.000043535   -0.000280310   -0.000265085
     23        1           0.000194479    0.000449471    0.000104401
     24        1           0.000426361    0.000025601    0.000007184
     25        1           0.000109529   -0.000142308   -0.000288535
     26        1           0.000169134    0.000070458    0.000043580
     27        1           0.000136191    0.000728448    0.000121649
     28        1           0.000428474   -0.000098287    0.000226763
     29        1          -0.000313840   -0.000133922    0.000028414
     30        1           0.000003448    0.000092772    0.000183083
     31        1          -0.000411367    0.000025519   -0.000056254
     32        1           0.000301531   -0.000319718    0.000090294
     33        1           0.000316250    0.000201172    0.000344380
     34        1           0.000092445    0.000074199   -0.000049790
     35        1           0.000192299    0.000146923   -0.000517740
     36        1          -0.000204655    0.000247050   -0.000454113
     37        1          -0.000130463   -0.000675299    0.000226280
     38        1           0.000285326   -0.000080709   -0.000183427
     39        1          -0.000513288   -0.000055529    0.000656332
     40        1           0.000146689    0.000128826    0.000375298
     41        1           0.000224975   -0.000443492    0.000087144
     42        1           0.000109716   -0.000139837   -0.000040833
     43        1          -0.000009711   -0.000243745    0.000034237
     44        8          -0.000744518   -0.002776128   -0.001406380
     45        1           0.003098081   -0.000517088   -0.001475188
     46        1          -0.002146814    0.002014336   -0.001942466
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000013749   -0.000200238    0.000065536
     49        1           0.000064270    0.000047741    0.000069684
     50        1          -0.000039874    0.000016511   -0.000078801
     51        6          -0.000035538    0.000279655    0.000642590
     52        1           0.000315525   -0.000093013    0.000671025
     53        1           0.000010818   -0.000327304   -0.000041374
     54        6           0.000782321    0.000569725   -0.000321351
     55        1          -0.000270913    0.000428081    0.000021626
     56        1          -0.000424396    0.000353703   -0.000207393
     57        6          -0.009643740   -0.003815470   -0.004579697
     58        8           0.009639650    0.003903733    0.007229285
     59        7           0.003657621   -0.002699154    0.005956244
     60        1          -0.000310104    0.002266297   -0.003216765
     61        1           0.000451957   -0.000375863    0.001143143
     62       30           0.000009488    0.000224042   -0.001817063
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009643740 RMS     0.001790473

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008527411 RMS     0.001352903
 Search for a local minimum.
 Step number  43 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   42   43
 DE= -9.94D-04 DEPred=-9.50D-04 R= 1.05D+00
 TightC=F SS=  1.41D+00  RLast= 1.17D+00 DXNew= 2.5227D+00 3.4961D+00
 Trust test= 1.05D+00 RLast= 1.17D+00 DXMaxT set to 2.52D+00
 ITU=  1  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00000   0.00110   0.00241   0.00246   0.00266
     Eigenvalues ---    0.00337   0.00353   0.00444   0.00478   0.00550
     Eigenvalues ---    0.00824   0.00894   0.01085   0.01291   0.01318
     Eigenvalues ---    0.01667   0.01741   0.01853   0.02008   0.02159
     Eigenvalues ---    0.02309   0.02342   0.02357   0.02465   0.02480
     Eigenvalues ---    0.02539   0.02549   0.02714   0.02729   0.02762
     Eigenvalues ---    0.03066   0.03226   0.03320   0.03526   0.03770
     Eigenvalues ---    0.03961   0.04190   0.04340   0.04579   0.04687
     Eigenvalues ---    0.04788   0.04952   0.05237   0.05307   0.05364
     Eigenvalues ---    0.05425   0.05439   0.05458   0.05517   0.05526
     Eigenvalues ---    0.05567   0.05571   0.05604   0.05691   0.05898
     Eigenvalues ---    0.06210   0.07496   0.08417   0.08543   0.08856
     Eigenvalues ---    0.08916   0.09332   0.09427   0.09606   0.09655
     Eigenvalues ---    0.10098   0.11558   0.12151   0.12228   0.12427
     Eigenvalues ---    0.12666   0.12791   0.12909   0.13598   0.13911
     Eigenvalues ---    0.14805   0.15235   0.15685   0.15707   0.15952
     Eigenvalues ---    0.15979   0.15984   0.15991   0.15995   0.15999
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16008   0.16013
     Eigenvalues ---    0.16024   0.16062   0.16105   0.16164   0.16241
     Eigenvalues ---    0.16604   0.16834   0.17444   0.19378   0.19634
     Eigenvalues ---    0.21264   0.21699   0.22198   0.22472   0.22793
     Eigenvalues ---    0.22895   0.23068   0.23754   0.23797   0.24181
     Eigenvalues ---    0.24479   0.24692   0.25540   0.27593   0.28206
     Eigenvalues ---    0.28293   0.28514   0.28614   0.29086   0.29416
     Eigenvalues ---    0.29543   0.31218   0.32520   0.32621   0.33769
     Eigenvalues ---    0.36682   0.36798   0.36893   0.37128   0.37154
     Eigenvalues ---    0.37203   0.37215   0.37223   0.37225   0.37227
     Eigenvalues ---    0.37228   0.37229   0.37230   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37231   0.37232   0.37232   0.37236
     Eigenvalues ---    0.37242   0.37251   0.37270   0.37282   0.37288
     Eigenvalues ---    0.37447   0.37641   0.39863   0.41301   0.43062
     Eigenvalues ---    0.43862   0.45249   0.47060   0.47205   0.47685
     Eigenvalues ---    0.47691   0.47798   0.49918   0.50538   0.51141
     Eigenvalues ---    0.58232   0.59126   0.59598   0.59865   0.61308
     Eigenvalues ---    0.69577   0.77207   0.92740  13.422381000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.39111399D-03 EMin= 1.17717819D-06
 Quartic linear search produced a step of -0.08942.
 Iteration  1 RMS(Cart)=  0.03518019 RMS(Int)=  0.00047491
 Iteration  2 RMS(Cart)=  0.00093095 RMS(Int)=  0.00009103
 Iteration  3 RMS(Cart)=  0.00000027 RMS(Int)=  0.00009103
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00079   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00037   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735  -0.00090   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00004   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114   0.00007   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690   0.00042   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00020   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00000   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561   0.00025   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904   0.00033   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321   0.00018   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750   0.00132   0.00000   0.00000   0.00000   6.28750
    R1        2.92213   0.00111   0.00006   0.00152   0.00150   2.92364
    R2        2.07660  -0.00038  -0.00012   0.00091   0.00078   2.07739
    R3        2.07569  -0.00038  -0.00002   0.00022   0.00022   2.07591
    R4        2.07475   0.00003   0.00012  -0.00037  -0.00021   2.07454
    R5        2.92123   0.00088   0.00030   0.00329   0.00357   2.92480
    R6        2.07755  -0.00039  -0.00003  -0.00051  -0.00053   2.07702
    R7        2.07293   0.00008   0.00014  -0.00076  -0.00063   2.07230
    R8        2.88315  -0.00061  -0.00005   0.00107   0.00106   2.88421
    R9        2.07226  -0.00013   0.00000  -0.00023  -0.00023   2.07202
   R10        2.07892  -0.00002   0.00003  -0.00064  -0.00061   2.07831
   R11        2.53035  -0.00853  -0.00034  -0.00602  -0.00646   2.52388
   R12        2.40249   0.00077   0.00014   0.00463   0.00475   2.40724
   R13        2.29891   0.00152  -0.00309   0.01179   0.00862   2.30754
   R14        5.48308   0.00085  -0.04575   0.15911   0.11352   5.59660
   R15        2.92954  -0.00006  -0.00033   0.00194   0.00163   2.93117
   R16        2.07146  -0.00005   0.00004  -0.00008  -0.00005   2.07141
   R17        2.07116   0.00005   0.00003  -0.00029  -0.00024   2.07093
   R18        2.07486   0.00011   0.00018  -0.00145  -0.00127   2.07359
   R19        2.83465  -0.00037  -0.00015   0.00062   0.00045   2.83509
   R20        2.06805   0.00038   0.00011  -0.00015  -0.00005   2.06800
   R21        2.07784  -0.00015   0.00003  -0.00093  -0.00090   2.07694
   R22        2.61333   0.00077   0.00008  -0.00015  -0.00008   2.61324
   R23        2.65399  -0.00031  -0.00004  -0.00038  -0.00043   2.65356
   R24        2.66089  -0.00023  -0.00008  -0.00081  -0.00090   2.65999
   R25        2.04332  -0.00048  -0.00012   0.00002  -0.00010   2.04322
   R26        2.58148   0.00021   0.00018  -0.00082  -0.00065   2.58083
   R27        1.91276   0.00009   0.00003   0.00002   0.00005   1.91281
   R28        2.53924   0.00015   0.00011  -0.00048  -0.00037   2.53887
   R29        2.03503   0.00000   0.00001  -0.00005  -0.00004   2.03499
   R30        3.90557  -0.00060   0.00041  -0.00572  -0.00533   3.90024
   R31        2.93441  -0.00075  -0.00007  -0.00186  -0.00192   2.93250
   R32        2.07147   0.00048   0.00004   0.00073   0.00076   2.07224
   R33        2.07209   0.00024   0.00007  -0.00016  -0.00007   2.07203
   R34        2.07028   0.00010  -0.00001   0.00036   0.00033   2.07061
   R35        2.84784  -0.00007   0.00014  -0.00007   0.00009   2.84793
   R36        2.07346   0.00038   0.00017  -0.00028  -0.00011   2.07335
   R37        2.07617  -0.00009   0.00006  -0.00088  -0.00083   2.07534
   R38        2.61776   0.00032   0.00022  -0.00177  -0.00152   2.61625
   R39        2.65087   0.00027   0.00007   0.00004   0.00009   2.65097
   R40        2.65510  -0.00018   0.00013  -0.00160  -0.00144   2.65366
   R41        2.03764  -0.00009  -0.00005   0.00017   0.00012   2.03775
   R42        2.58775   0.00102   0.00010   0.00097   0.00106   2.58881
   R43        1.91443   0.00012   0.00005  -0.00016  -0.00011   1.91432
   R44        2.53610   0.00050   0.00016  -0.00055  -0.00039   2.53572
   R45        2.03781   0.00001   0.00004  -0.00020  -0.00016   2.03765
   R46        3.91819  -0.00054  -0.00068  -0.00011  -0.00076   3.91743
   R47        1.84570   0.00062   0.00026  -0.00140  -0.00118   1.84452
   R48        2.27115   0.00417   0.00591  -0.01948  -0.01361   2.25753
   R49        3.67794   0.00552   0.00010   0.00695   0.00709   3.68503
   R50        2.06765  -0.00012   0.00008  -0.00093  -0.00084   2.06681
   R51        2.07625  -0.00006   0.00011  -0.00036  -0.00024   2.07600
   R52        2.07262  -0.00003  -0.00003   0.00033   0.00028   2.07290
   R53        2.91946   0.00030  -0.00002  -0.00059  -0.00063   2.91884
   R54        2.07262   0.00073   0.00026  -0.00182  -0.00156   2.07106
   R55        2.07724  -0.00024  -0.00007   0.00103   0.00097   2.07821
   R56        2.94606  -0.00034  -0.00011  -0.00046  -0.00056   2.94550
   R57        2.07311  -0.00020   0.00006   0.00002   0.00008   2.07319
   R58        2.07365  -0.00051  -0.00009  -0.00064  -0.00072   2.07293
   R59        2.86669  -0.00067  -0.00029   0.00051   0.00023   2.86692
   R60        2.42160   0.00521   0.00014   0.00008   0.00022   2.42182
   R61        2.54112  -0.00450  -0.00006  -0.00159  -0.00165   2.53947
   R62        3.73542   0.00068   0.00142  -0.01478  -0.01336   3.72206
   R63        1.95785   0.00376  -0.00029   0.00659   0.00630   1.96415
   R64        1.91228   0.00051   0.00004   0.00014   0.00019   1.91247
    A1        1.92634   0.00116   0.00058   0.00307   0.00368   1.93002
    A2        1.94069  -0.00039  -0.00037  -0.00025  -0.00059   1.94010
    A3        1.93953  -0.00007   0.00001   0.00000   0.00000   1.93954
    A4        1.88103  -0.00031   0.00002  -0.00134  -0.00133   1.87971
    A5        1.88905  -0.00033  -0.00005  -0.00033  -0.00040   1.88865
    A6        1.88519  -0.00009  -0.00020  -0.00128  -0.00151   1.88368
    A7        1.97277   0.00143   0.00083   0.00535   0.00619   1.97895
    A8        1.90487  -0.00029  -0.00017  -0.00072  -0.00091   1.90396
    A9        1.92499  -0.00040  -0.00010  -0.00155  -0.00163   1.92336
   A10        1.88951  -0.00044  -0.00011  -0.00096  -0.00108   1.88843
   A11        1.90074  -0.00056  -0.00029  -0.00263  -0.00292   1.89782
   A12        1.86772   0.00021  -0.00022   0.00027   0.00006   1.86777
   A13        1.99785  -0.00035   0.00066  -0.00028   0.00050   1.99835
   A14        1.93775  -0.00015  -0.00006   0.00030   0.00021   1.93796
   A15        1.91237  -0.00011  -0.00052  -0.00273  -0.00328   1.90908
   A16        1.88193  -0.00003  -0.00011  -0.00071  -0.00085   1.88108
   A17        1.86221   0.00049  -0.00014   0.00209   0.00190   1.86411
   A18        1.86577   0.00021   0.00015   0.00157   0.00173   1.86750
   A19        2.02081   0.00180   0.00022   0.00285   0.00314   2.02396
   A20        2.12469  -0.00070   0.00002  -0.00184  -0.00182   2.12287
   A21        2.13754  -0.00109  -0.00025  -0.00100  -0.00132   2.13622
   A22        1.99422   0.00185  -0.00168   0.01384   0.01191   2.00613
   A23        1.63652   0.00160   0.00467  -0.01022  -0.00534   1.63118
   A24        1.93512   0.00012   0.00009   0.00030   0.00039   1.93552
   A25        1.92577   0.00002  -0.00010   0.00160   0.00148   1.92725
   A26        1.95081   0.00019   0.00005   0.00062   0.00067   1.95148
   A27        1.88726  -0.00005   0.00009  -0.00142  -0.00133   1.88593
   A28        1.88766  -0.00028   0.00000  -0.00197  -0.00195   1.88571
   A29        1.87490  -0.00002  -0.00014   0.00076   0.00061   1.87551
   A30        1.94827  -0.00035  -0.00014   0.00096   0.00075   1.94902
   A31        1.91742   0.00000   0.00003  -0.00197  -0.00193   1.91550
   A32        1.91499   0.00021   0.00000   0.00180   0.00182   1.91681
   A33        1.89275   0.00008   0.00009  -0.00244  -0.00233   1.89042
   A34        1.93052   0.00002  -0.00011   0.00053   0.00044   1.93097
   A35        1.85757   0.00005   0.00014   0.00103   0.00117   1.85874
   A36        2.30989   0.00009   0.00001  -0.00158  -0.00155   2.30834
   A37        2.13410   0.00002   0.00012   0.00147   0.00159   2.13569
   A38        1.83613  -0.00010   0.00002  -0.00028  -0.00024   1.83589
   A39        1.90629   0.00004   0.00005  -0.00016  -0.00013   1.90616
   A40        2.25681  -0.00008  -0.00002   0.00032   0.00031   2.25712
   A41        2.11867   0.00005   0.00001  -0.00018  -0.00016   2.11852
   A42        1.90199   0.00004  -0.00005   0.00041   0.00035   1.90234
   A43        2.18767   0.00000   0.00003   0.00006   0.00010   2.18777
   A44        2.19352  -0.00004   0.00002  -0.00046  -0.00044   2.19308
   A45        1.91369   0.00011   0.00000  -0.00040  -0.00040   1.91329
   A46        2.16834  -0.00009  -0.00008   0.00018   0.00010   2.16844
   A47        2.20114  -0.00002   0.00007   0.00023   0.00030   2.20145
   A48        1.86666  -0.00008  -0.00004   0.00043   0.00041   1.86706
   A49        2.15901   0.00118   0.00064  -0.00104  -0.00037   2.15863
   A50        2.25418  -0.00109  -0.00049   0.00075   0.00023   2.25441
   A51        1.93843  -0.00004   0.00005   0.00018   0.00022   1.93866
   A52        1.94588  -0.00075  -0.00008  -0.00332  -0.00342   1.94246
   A53        1.92386  -0.00019  -0.00004  -0.00107  -0.00110   1.92276
   A54        1.89240   0.00045   0.00014   0.00188   0.00201   1.89441
   A55        1.88443   0.00020   0.00016  -0.00008   0.00010   1.88453
   A56        1.87662   0.00039  -0.00022   0.00262   0.00240   1.87902
   A57        1.96573  -0.00122   0.00022  -0.00504  -0.00478   1.96095
   A58        1.91151   0.00003  -0.00011  -0.00341  -0.00355   1.90796
   A59        1.90704   0.00017  -0.00029   0.00288   0.00257   1.90961
   A60        1.91636   0.00046   0.00013  -0.00111  -0.00102   1.91534
   A61        1.90723   0.00060  -0.00012   0.00481   0.00468   1.91191
   A62        1.85250   0.00004   0.00017   0.00236   0.00254   1.85504
   A63        2.30022  -0.00128   0.00004  -0.00479  -0.00470   2.29552
   A64        2.15588   0.00138   0.00012   0.00460   0.00467   2.16056
   A65        1.82632  -0.00011  -0.00012   0.00002  -0.00011   1.82620
   A66        1.91520   0.00040   0.00007   0.00085   0.00091   1.91611
   A67        2.24337  -0.00038   0.00003  -0.00208  -0.00205   2.24132
   A68        2.12458  -0.00002  -0.00011   0.00127   0.00117   2.12575
   A69        1.90752  -0.00010   0.00012  -0.00066  -0.00054   1.90699
   A70        2.18632   0.00006   0.00003   0.00026   0.00029   2.18661
   A71        2.18934   0.00005  -0.00015   0.00040   0.00024   2.18958
   A72        1.91141  -0.00012  -0.00003  -0.00027  -0.00028   1.91113
   A73        2.17413   0.00007   0.00011  -0.00040  -0.00030   2.17384
   A74        2.19725   0.00005  -0.00007   0.00068   0.00061   2.19786
   A75        1.86423  -0.00007  -0.00005   0.00002  -0.00005   1.86418
   A76        2.15447  -0.00014   0.00102  -0.00634  -0.00526   2.14921
   A77        2.22976   0.00015  -0.00112   0.00658   0.00540   2.23516
   A78        1.82641  -0.00037  -0.00670   0.04349   0.03637   1.86278
   A79        2.11481   0.00559  -0.00604   0.01941   0.01279   2.12760
   A80        1.86614  -0.00053   0.00304  -0.00488  -0.00159   1.86454
   A81        1.66716  -0.00054   0.01707  -0.05554  -0.03856   1.62861
   A82        3.01695  -0.00001  -0.00578   0.00864   0.00330   3.02024
   A83        1.88734   0.00000   0.00003   0.00114   0.00116   1.88850
   A84        1.88024  -0.00001   0.00007  -0.00142  -0.00135   1.87889
   A85        1.95333   0.00000   0.00008   0.00067   0.00074   1.95407
   A86        1.87643  -0.00002  -0.00012  -0.00055  -0.00066   1.87577
   A87        1.93922  -0.00009  -0.00008  -0.00003  -0.00011   1.93911
   A88        1.92452   0.00011   0.00002   0.00011   0.00015   1.92466
   A89        1.91121   0.00089   0.00022   0.00130   0.00150   1.91271
   A90        1.91363   0.00064   0.00024   0.00128   0.00151   1.91514
   A91        1.99226  -0.00230  -0.00052  -0.00367  -0.00414   1.98812
   A92        1.86604  -0.00038   0.00017   0.00072   0.00090   1.86694
   A93        1.87677   0.00081  -0.00035   0.00119   0.00083   1.87759
   A94        1.89952   0.00045   0.00027  -0.00057  -0.00032   1.89921
   A95        1.92014  -0.00007  -0.00056  -0.00113  -0.00170   1.91844
   A96        1.91319   0.00074   0.00023   0.00088   0.00109   1.91428
   A97        1.92671  -0.00162   0.00035  -0.00308  -0.00269   1.92402
   A98        1.88268   0.00001   0.00033   0.00068   0.00101   1.88369
   A99        1.92522   0.00041   0.00001   0.00016   0.00015   1.92537
   A100       1.89518   0.00059  -0.00035   0.00265   0.00228   1.89747
   A101       2.11504  -0.00278   0.00013  -0.00161  -0.00152   2.11352
   A102       2.08141  -0.00216  -0.00017   0.00502   0.00487   2.08628
   A103       2.08484   0.00495   0.00008  -0.00320  -0.00311   2.08173
   A104       3.12561  -0.00375   0.00074  -0.00480  -0.00395   3.12166
   A105       2.08752  -0.00080  -0.00050  -0.00380  -0.00430   2.08322
   A106       2.10822  -0.00075  -0.00012   0.00193   0.00181   2.11003
   A107       2.07746   0.00149   0.00057   0.00245   0.00302   2.08048
   A108       1.73440   0.00258   0.00079   0.00462   0.00552   1.73992
   A109       1.84001  -0.00316   0.00237  -0.00768  -0.00512   1.83489
   A110       2.05179  -0.00191  -0.00380   0.00630   0.00242   2.05421
   A111       2.07735  -0.00109   0.00364  -0.00686  -0.00329   2.07406
   A112       2.00508  -0.00413   0.00012  -0.00775  -0.00762   1.99746
   A113       1.76480   0.00704  -0.00306   0.01072   0.00770   1.77249
    D1       -1.05960   0.00002  -0.00063   0.01758   0.01697  -1.04263
    D2        1.04401   0.00019  -0.00034   0.01935   0.01901   1.06303
    D3        3.09117   0.00003  -0.00076   0.01835   0.01759   3.10876
    D4        3.13696  -0.00010  -0.00079   0.01740   0.01659  -3.12963
    D5       -1.04261   0.00007  -0.00050   0.01917   0.01864  -1.02397
    D6        1.00455  -0.00008  -0.00093   0.01817   0.01722   1.02177
    D7        1.03632   0.00032  -0.00030   0.01919   0.01891   1.05523
    D8        3.13993   0.00049  -0.00001   0.02096   0.02095  -3.12230
    D9       -1.09610   0.00034  -0.00044   0.01997   0.01953  -1.07656
   D10       -1.16732   0.00042  -0.00127   0.01851   0.01720  -1.15012
   D11        0.96827   0.00000  -0.00097   0.01759   0.01661   0.98488
   D12        3.02517   0.00010  -0.00115   0.01800   0.01681   3.04199
   D13        3.00352   0.00018  -0.00151   0.01666   0.01513   3.01866
   D14       -1.14407  -0.00024  -0.00121   0.01574   0.01454  -1.12953
   D15        0.91283  -0.00014  -0.00139   0.01615   0.01474   0.92758
   D16        0.97862   0.00047  -0.00105   0.01827   0.01720   0.99582
   D17        3.11421   0.00006  -0.00075   0.01734   0.01661   3.13082
   D18       -1.11207   0.00016  -0.00093   0.01775   0.01682  -1.09526
   D19       -0.76380  -0.00033  -0.00056  -0.00520  -0.00581  -0.76961
   D20        2.39545  -0.00077  -0.00019  -0.00578  -0.00590   2.38955
   D21       -2.92945   0.00013  -0.00086  -0.00484  -0.00578  -2.93523
   D22        0.22980  -0.00032  -0.00049  -0.00543  -0.00586   0.22393
   D23        1.35469  -0.00034  -0.00090  -0.00733  -0.00830   1.34639
   D24       -1.76925  -0.00078  -0.00053  -0.00792  -0.00838  -1.77763
   D25       -3.11174  -0.00124  -0.00097   0.00460   0.00357  -3.10817
   D26        0.01206  -0.00079  -0.00133   0.00518   0.00365   0.01571
   D27        2.96579   0.00184   0.00451   0.00033   0.00472   2.97051
   D28       -0.15696   0.00133   0.00490  -0.00033   0.00458  -0.15238
   D29       -0.88359  -0.00338   0.01872  -0.08329  -0.06543  -0.94902
   D30        0.62760  -0.00243  -0.01046  -0.01297  -0.02324   0.60436
   D31       -1.10012   0.00026   0.00413   0.00523   0.00935  -1.09077
   D32        1.00020   0.00014   0.00418   0.00146   0.00562   1.00582
   D33        3.03660   0.00033   0.00437   0.00262   0.00698   3.04358
   D34        3.09263   0.00023   0.00403   0.00576   0.00979   3.10242
   D35       -1.09024   0.00011   0.00407   0.00200   0.00606  -1.08417
   D36        0.94617   0.00029   0.00426   0.00316   0.00742   0.95359
   D37        1.00751   0.00011   0.00423   0.00334   0.00760   1.01511
   D38        3.10783  -0.00001   0.00428  -0.00042   0.00387   3.11170
   D39       -1.13895   0.00018   0.00447   0.00073   0.00522  -1.13372
   D40        1.92221   0.00006   0.00680  -0.02062  -0.01383   1.90838
   D41       -1.12208  -0.00010   0.00394  -0.01454  -0.01060  -1.13268
   D42       -0.19251   0.00022   0.00679  -0.01715  -0.01036  -0.20287
   D43        3.04638   0.00007   0.00393  -0.01107  -0.00713   3.03925
   D44       -2.22339   0.00010   0.00662  -0.01726  -0.01066  -2.23404
   D45        1.01550  -0.00005   0.00377  -0.01119  -0.00742   1.00808
   D46       -3.05104   0.00006  -0.00183   0.00434   0.00254  -3.04850
   D47        0.14794  -0.00021  -0.00280   0.00479   0.00199   0.14993
   D48        0.00534   0.00020   0.00067  -0.00090  -0.00020   0.00514
   D49       -3.07887  -0.00007  -0.00029  -0.00045  -0.00074  -3.07961
   D50        3.06521   0.00006   0.00189  -0.00307  -0.00121   3.06400
   D51       -0.07260  -0.00003   0.00164  -0.00587  -0.00424  -0.07684
   D52       -0.00191  -0.00007  -0.00029   0.00167   0.00137  -0.00055
   D53       -3.13972  -0.00016  -0.00054  -0.00113  -0.00167  -3.14139
   D54       -0.00689  -0.00025  -0.00082  -0.00020  -0.00105  -0.00794
   D55       -3.06777  -0.00028  -0.00235  -0.00195  -0.00433  -3.07210
   D56        3.08269  -0.00001   0.00006  -0.00059  -0.00053   3.08216
   D57        0.02181  -0.00004  -0.00147  -0.00234  -0.00382   0.01800
   D58       -0.00239  -0.00008  -0.00022  -0.00188  -0.00209  -0.00447
   D59        3.13542  -0.00015  -0.00096  -0.00069  -0.00163   3.13378
   D60        3.13541   0.00001   0.00003   0.00094   0.00095   3.13636
   D61       -0.00998  -0.00006  -0.00071   0.00212   0.00141  -0.00857
   D62        0.00562   0.00020   0.00063   0.00128   0.00191   0.00754
   D63        3.06061   0.00038   0.00232   0.00304   0.00540   3.06601
   D64       -3.13209   0.00028   0.00139   0.00007   0.00145  -3.13064
   D65       -0.07711   0.00045   0.00308   0.00183   0.00494  -0.07217
   D66        2.90215   0.00113   0.00071  -0.00564  -0.00495   2.89720
   D67        0.74220   0.00240  -0.00473   0.00284  -0.00178   0.74042
   D68       -1.20715  -0.00322  -0.00063  -0.00842  -0.00907  -1.21622
   D69       -0.13982   0.00101  -0.00121  -0.00776  -0.00900  -0.14882
   D70       -2.29977   0.00228  -0.00665   0.00073  -0.00583  -2.30560
   D71        2.03406  -0.00334  -0.00254  -0.01054  -0.01312   2.02094
   D72       -1.12754   0.00010  -0.00364   0.04414   0.04053  -1.08701
   D73        3.01781   0.00033  -0.00388   0.05148   0.04760   3.06540
   D74        0.99546   0.00016  -0.00386   0.04893   0.04509   1.04055
   D75        0.98505   0.00013  -0.00349   0.04438   0.04090   1.02594
   D76       -1.15279   0.00035  -0.00373   0.05172   0.04797  -1.10483
   D77        3.10804   0.00019  -0.00371   0.04917   0.04546  -3.12968
   D78        3.06786   0.00001  -0.00385   0.04482   0.04097   3.10883
   D79        0.93002   0.00023  -0.00409   0.05216   0.04805   0.97806
   D80       -1.09233   0.00007  -0.00406   0.04961   0.04554  -1.04679
   D81       -0.87904   0.00009   0.01160  -0.03353  -0.02195  -0.90100
   D82        2.21384  -0.00002   0.01289  -0.03906  -0.02620   2.18764
   D83        1.25607  -0.00038   0.01171  -0.04219  -0.03049   1.22558
   D84       -1.93423  -0.00050   0.01299  -0.04772  -0.03473  -1.96896
   D85       -3.00193   0.00027   0.01191  -0.03723  -0.02532  -3.02725
   D86        0.09095   0.00016   0.01320  -0.04276  -0.02957   0.06139
   D87        3.08688  -0.00046   0.00041  -0.00842  -0.00800   3.07888
   D88       -0.06286  -0.00022  -0.00020  -0.00406  -0.00425  -0.06711
   D89       -0.01275  -0.00040  -0.00070  -0.00378  -0.00449  -0.01724
   D90        3.12070  -0.00016  -0.00131   0.00058  -0.00074   3.11996
   D91       -3.09647   0.00045  -0.00025   0.00711   0.00687  -3.08959
   D92        0.04124   0.00024  -0.00058   0.00661   0.00603   0.04727
   D93        0.00760   0.00032   0.00074   0.00269   0.00344   0.01103
   D94       -3.13788   0.00011   0.00041   0.00219   0.00260  -3.13529
   D95        0.01342   0.00033   0.00041   0.00353   0.00394   0.01736
   D96       -2.86704   0.00050   0.00120   0.00137   0.00258  -2.86446
   D97       -3.12069   0.00011   0.00097  -0.00046   0.00051  -3.12018
   D98        0.28204   0.00028   0.00176  -0.00262  -0.00085   0.28119
   D99        0.00052  -0.00013  -0.00052  -0.00060  -0.00112  -0.00060
   D100       3.11357  -0.00013   0.00006   0.00002   0.00009   3.11366
   D101      -3.13718   0.00008  -0.00018  -0.00009  -0.00028  -3.13746
   D102      -0.02412   0.00007   0.00040   0.00053   0.00093  -0.02320
   D103      -0.00838  -0.00012   0.00007  -0.00175  -0.00168  -0.01006
   D104       2.85724  -0.00036  -0.00032  -0.00209  -0.00240   2.85484
   D105      -3.12097  -0.00011  -0.00052  -0.00236  -0.00289  -3.12385
   D106      -0.25535  -0.00035  -0.00091  -0.00270  -0.00360  -0.25895
   D107       0.95353  -0.00014  -0.00253   0.01064   0.00807   0.96161
   D108       2.93572  -0.00270   0.00268   0.00151   0.00417   2.93989
   D109      -1.25263   0.00267   0.00152   0.00390   0.00544  -1.24719
   D110      -1.87014   0.00011  -0.00184   0.00966   0.00778  -1.86237
   D111       0.11204  -0.00245   0.00336   0.00053   0.00388   0.11592
   D112       2.20688   0.00292   0.00220   0.00292   0.00515   2.21202
   D113      -0.53827   0.00253   0.00495   0.00964   0.01395  -0.52432
   D114       1.56734   0.00520   0.00030   0.05324   0.05344   1.62077
   D115       1.51535   0.00170  -0.03319   0.09628   0.06278   1.57813
   D116      -0.74822  -0.00447  -0.02387   0.04923   0.02477  -0.72345
   D117      -2.99976   0.00000   0.02151  -0.07811  -0.05665  -3.05641
   D118       1.35899  -0.00048   0.01675  -0.07513  -0.05836   1.30063
   D119      -0.85456  -0.00022   0.01683  -0.06936  -0.05257  -0.90713
   D120      -0.91354   0.00290   0.01125  -0.00984   0.00140  -0.91214
   D121      -2.83798   0.00242   0.00649  -0.00686  -0.00031  -2.83828
   D122       1.23166   0.00268   0.00657  -0.00109   0.00548   1.23714
   D123       3.08161   0.00021   0.00116  -0.00162  -0.00045   3.08117
   D124       1.03936  -0.00022   0.00069  -0.00399  -0.00329   1.03607
   D125      -1.09675   0.00035   0.00052  -0.00162  -0.00109  -1.09784
   D126      -1.08977   0.00015   0.00120   0.00029   0.00147  -1.08830
   D127      -3.13202  -0.00028   0.00072  -0.00208  -0.00137  -3.13339
   D128       1.01505   0.00028   0.00055   0.00029   0.00083   1.01588
   D129       0.98897   0.00014   0.00101  -0.00034   0.00067   0.98964
   D130      -1.05329  -0.00029   0.00053  -0.00271  -0.00217  -1.05545
   D131       3.09379   0.00027   0.00036  -0.00034   0.00003   3.09382
   D132      -1.04818  -0.00002  -0.00102  -0.00103  -0.00205  -1.05023
   D133      -3.11569  -0.00044  -0.00122  -0.00171  -0.00292  -3.11861
   D134       1.08060  -0.00063  -0.00115  -0.00361  -0.00475   1.07584
   D135       1.07573   0.00021  -0.00133  -0.00089  -0.00222   1.07351
   D136      -0.99178  -0.00021  -0.00153  -0.00157  -0.00310  -0.99488
   D137      -3.07868  -0.00040  -0.00147  -0.00348  -0.00493  -3.08361
   D138       3.09120   0.00041  -0.00118   0.00029  -0.00090   3.09030
   D139       1.02369  -0.00001  -0.00138  -0.00039  -0.00177   1.02192
   D140      -1.06321  -0.00019  -0.00131  -0.00230  -0.00360  -1.06681
   D141       1.25945   0.00075   0.00657   0.00189   0.00845   1.26790
   D142      -1.81543   0.00052   0.00574  -0.00164   0.00408  -1.81135
   D143      -2.89796  -0.00014   0.00610  -0.00147   0.00463  -2.89333
   D144       0.31034  -0.00037   0.00527  -0.00500   0.00026   0.31061
   D145      -0.83830   0.00046   0.00629   0.00102   0.00731  -0.83099
   D146       2.37000   0.00023   0.00546  -0.00251   0.00294   2.37295
   D147       2.85774   0.00355  -0.02453   0.02333  -0.00122   2.85652
   D148      -0.35069   0.00351  -0.02370   0.02718   0.00343  -0.34726
   D149       2.93242  -0.00038   0.00041   0.01186   0.01227   2.94470
   D150      -0.05638  -0.00008   0.00064   0.00727   0.00791  -0.04848
   D151      -0.14363  -0.00032  -0.00040   0.00834   0.00793  -0.13570
   D152      -3.13244  -0.00002  -0.00018   0.00375   0.00357  -3.12887
   D153       2.24802   0.00278   0.02489  -0.01661   0.00828   2.25630
   D154      -2.00366   0.00146   0.02318  -0.01168   0.01150  -1.99217
   D155       0.25665   0.00282   0.02554  -0.01717   0.00830   0.26496
         Item               Value     Threshold  Converged?
 Maximum Force            0.008501     0.000450     NO 
 RMS     Force            0.001373     0.000300     NO 
 Maximum Displacement     0.252710     0.001800     NO 
 RMS     Displacement     0.035685     0.001200     NO 
 Predicted change in Energy=-7.706289D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.232350    0.870409    0.979534
      2          6           0       -4.768648    1.158985   -0.442682
      3          6           0       -4.795185   -0.091268   -1.354637
      4          6           0       -3.418559   -0.655533   -1.695178
      5          8           0       -2.485949    0.240051   -2.029760
      6          8           0       -3.187058   -1.908061   -1.678188
      7          6           0       -1.244850    5.069544    1.621268
      8          6           0       -1.099903    4.663312    0.131334
      9          6           0       -0.267338    3.425328   -0.026885
     10          6           0       -0.586918    2.129885   -0.390235
     11          7           0        1.094314    3.386535    0.313983
     12          6           0        1.555931    2.110933    0.156087
     13          7           0        0.556515    1.318422   -0.265961
     14          6           0        5.953272    1.000201    1.461998
     15          6           0        6.058370   -0.343632    0.693114
     16          6           0        4.802074   -0.664222   -0.075113
     17          6           0        3.474033   -0.706440    0.313792
     18          7           0        4.777803   -0.942466   -1.449860
     19          6           0        3.480816   -1.125899   -1.850999
     20          7           0        2.661523   -0.980042   -0.798370
     21          1           0       -4.855915    0.117510    1.482307
     22          1           0       -4.240705    1.778108    1.598213
     23          1           0       -3.201494    0.494506    0.944985
     24          1           0       -5.792683    1.551176   -0.367964
     25          1           0       -4.162412    1.934618   -0.925833
     26          1           0       -5.384366   -0.896997   -0.900867
     27          1           0       -5.279477    0.163110   -2.308734
     28          1           0       -1.764267    4.289876    2.190350
     29          1           0       -1.822175    5.996754    1.710413
     30          1           0       -0.269551    5.242311    2.093495
     31          1           0       -2.088177    4.470138   -0.297118
     32          1           0       -0.668586    5.496041   -0.441800
     33          1           0       -1.519097    1.734900   -0.769805
     34          1           0        1.642519    4.177908    0.626676
     35          1           0        2.571781    1.806606    0.343406
     36          1           0        5.813440    1.840052    0.770923
     37          1           0        5.116862    0.989012    2.170898
     38          1           0        6.870659    1.181375    2.033123
     39          1           0        6.275234   -1.151825    1.402744
     40          1           0        6.911191   -0.303219    0.002348
     41          1           0        3.059552   -0.564846    1.299164
     42          1           0        5.591685   -0.994732   -2.050745
     43          1           0        3.177351   -1.328521   -2.865661
     44          8           0       -0.346102   -0.765408   -2.503486
     45          1           0       -0.527362   -1.615479   -2.947615
     46          1           0       -1.402463   -0.233903   -2.333905
     47          6           0       -2.571671   -1.566646    3.383712
     48          1           0       -2.944008   -1.254521    2.403842
     49          1           0       -3.161594   -2.432056    3.715255
     50          1           0       -2.763027   -0.748106    4.088438
     51          6           0       -1.064243   -1.901589    3.348940
     52          1           0       -0.719387   -2.148991    4.359379
     53          1           0       -0.495226   -1.018831    3.022775
     54          6           0       -0.705020   -3.101997    2.421847
     55          1           0       -1.223421   -4.006436    2.763669
     56          1           0        0.374076   -3.293789    2.467217
     57          6           0       -1.083820   -2.788377    0.986657
     58          8           0       -0.409016   -1.948720    0.292362
     59          7           0       -2.185705   -3.344906    0.455613
     60          1           0       -2.542227   -2.998531   -0.457204
     61          1           0       -2.742952   -4.002484    0.985976
     62         30           0        0.611471   -0.672480   -0.807298
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1733021      0.1060902      0.0881838
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2944.3095606814 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19614 LenP2D=   73481.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.63D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999988   -0.003290   -0.000944   -0.003504 Ang=  -0.56 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.47872475     A.U. after   11 cycles
            NFock= 11  Conv=0.62D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19614 LenP2D=   73481.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000169717   -0.000721224    0.000638942
      3        6           0.000136531   -0.000886698   -0.000018902
      4        6           0.003104294    0.002942918   -0.001163303
      5        8          -0.003649026   -0.002169005    0.002378057
      6        8          -0.000166747   -0.000321967    0.002316339
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000124401   -0.000014916    0.000023945
      9        6          -0.000456735    0.000825442    0.001561784
     10        6           0.000032293   -0.000387527   -0.001019465
     11        7          -0.000158767    0.000592104    0.000155458
     12        6           0.000361119   -0.000673626    0.000825077
     13        7          -0.001469928   -0.000851185   -0.000169501
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000194895    0.000039683   -0.000066387
     16        6           0.001671923   -0.000298379   -0.000427501
     17        6          -0.000868026    0.000490220    0.000528997
     18        7           0.000215935    0.000224971    0.000234735
     19        6          -0.000042085    0.000627513   -0.000756436
     20        7          -0.001545073   -0.001162604    0.001168271
     21        1           0.000632736    0.000324555    0.000033899
     22        1          -0.000065115   -0.000178969   -0.000374191
     23        1           0.000274356    0.000226324   -0.000023458
     24        1           0.000197335    0.000067781   -0.000069255
     25        1           0.000318964    0.000271551   -0.000219275
     26        1           0.000193700    0.000076474    0.000008379
     27        1           0.000050764    0.000612456   -0.000018169
     28        1           0.000306633   -0.000231759    0.000055684
     29        1          -0.000253207    0.000001929   -0.000165690
     30        1           0.000474131    0.000236274    0.000279810
     31        1          -0.000432380    0.000169903   -0.000182475
     32        1           0.000353099   -0.000045232    0.000071141
     33        1           0.000121636    0.000086141    0.000227970
     34        1           0.000054317    0.000093497   -0.000041854
     35        1           0.000215744    0.000108343   -0.000458679
     36        1          -0.000122991    0.000116658   -0.000206744
     37        1          -0.000099713   -0.000295455    0.000237988
     38        1           0.000000803   -0.000027823    0.000008069
     39        1          -0.000130445   -0.000197743    0.000372180
     40        1           0.000081312    0.000106737    0.000081165
     41        1           0.000098595   -0.000386088    0.000007493
     42        1           0.000144007   -0.000110815   -0.000096895
     43        1          -0.000005159   -0.000196768   -0.000004321
     44        8           0.001869663   -0.002624863   -0.000276268
     45        1           0.001597899    0.000348280   -0.001321202
     46        1          -0.003610473    0.000576543   -0.002533855
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000114434   -0.000135801   -0.000233053
     49        1          -0.000005765   -0.000021432    0.000042111
     50        1          -0.000017075   -0.000088976   -0.000115687
     51        6          -0.000038631    0.000643571   -0.000096686
     52        1           0.000402058   -0.000191735    0.001104524
     53        1          -0.000273498   -0.000543808    0.000128944
     54        6          -0.000235881    0.000325333   -0.000567661
     55        1          -0.000195395    0.000303016   -0.000021788
     56        1          -0.000314027    0.000295223   -0.000508264
     57        6          -0.006678499   -0.002639209   -0.004746525
     58        8           0.008304453    0.002676583    0.008088818
     59        7           0.001046382    0.000460753   -0.000879798
     60        1          -0.000511315    0.000882188    0.000323873
     61        1           0.000055713   -0.000223454    0.000339969
     62       30           0.000353556    0.000883674   -0.003652818
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008304453 RMS     0.001362324

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011680917 RMS     0.001073995
 Search for a local minimum.
 Step number  44 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   43   44
 DE= -5.96D-04 DEPred=-7.71D-04 R= 7.73D-01
 TightC=F SS=  1.41D+00  RLast= 2.66D-01 DXNew= 4.2426D+00 7.9815D-01
 Trust test= 7.73D-01 RLast= 2.66D-01 DXMaxT set to 2.52D+00
 ITU=  1  1  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00000   0.00110   0.00239   0.00248   0.00267
     Eigenvalues ---    0.00336   0.00353   0.00444   0.00459   0.00555
     Eigenvalues ---    0.00826   0.00895   0.01079   0.01305   0.01340
     Eigenvalues ---    0.01652   0.01722   0.01874   0.02011   0.02172
     Eigenvalues ---    0.02313   0.02342   0.02353   0.02470   0.02486
     Eigenvalues ---    0.02515   0.02600   0.02700   0.02728   0.02803
     Eigenvalues ---    0.03079   0.03224   0.03332   0.03537   0.03773
     Eigenvalues ---    0.03971   0.04313   0.04394   0.04597   0.04702
     Eigenvalues ---    0.04786   0.04968   0.05198   0.05268   0.05334
     Eigenvalues ---    0.05420   0.05453   0.05466   0.05505   0.05530
     Eigenvalues ---    0.05556   0.05560   0.05603   0.05686   0.05909
     Eigenvalues ---    0.06152   0.07636   0.08465   0.08513   0.08814
     Eigenvalues ---    0.08878   0.09370   0.09390   0.09644   0.09877
     Eigenvalues ---    0.10036   0.11523   0.12119   0.12180   0.12425
     Eigenvalues ---    0.12703   0.12798   0.12891   0.13653   0.13748
     Eigenvalues ---    0.14793   0.15047   0.15646   0.15690   0.15942
     Eigenvalues ---    0.15976   0.15986   0.15991   0.15994   0.15997
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16006   0.16010
     Eigenvalues ---    0.16017   0.16061   0.16108   0.16165   0.16232
     Eigenvalues ---    0.16557   0.16726   0.17517   0.19213   0.20003
     Eigenvalues ---    0.20548   0.21695   0.22189   0.22462   0.22811
     Eigenvalues ---    0.22894   0.23236   0.23718   0.23797   0.24155
     Eigenvalues ---    0.24468   0.25098   0.25456   0.27608   0.27990
     Eigenvalues ---    0.28285   0.28526   0.28620   0.29085   0.29393
     Eigenvalues ---    0.29588   0.31072   0.32475   0.32625   0.33728
     Eigenvalues ---    0.36710   0.36825   0.36890   0.37129   0.37168
     Eigenvalues ---    0.37203   0.37213   0.37219   0.37224   0.37226
     Eigenvalues ---    0.37227   0.37228   0.37229   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37231   0.37231   0.37232   0.37234
     Eigenvalues ---    0.37242   0.37248   0.37253   0.37272   0.37302
     Eigenvalues ---    0.37450   0.37642   0.40048   0.41256   0.42884
     Eigenvalues ---    0.43833   0.44609   0.46913   0.47207   0.47685
     Eigenvalues ---    0.47690   0.47763   0.49903   0.50538   0.51137
     Eigenvalues ---    0.58482   0.59586   0.59847   0.61288   0.66720
     Eigenvalues ---    0.69719   0.76481   0.97859  13.518941000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-8.07571664D-04 EMin= 1.81543410D-06
 Quartic linear search produced a step of -0.11171.
 Iteration  1 RMS(Cart)=  0.02281878 RMS(Int)=  0.00062242
 Iteration  2 RMS(Cart)=  0.00080137 RMS(Int)=  0.00007587
 Iteration  3 RMS(Cart)=  0.00000064 RMS(Int)=  0.00007587
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00154   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00051   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735   0.00053   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00062   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114   0.00007   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690   0.00029   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00023   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00027   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561   0.00009   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00142   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00084   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750  -0.00010   0.00000   0.00000   0.00000   6.28750
    R1        2.92364  -0.00100  -0.00017  -0.00124  -0.00143   2.92220
    R2        2.07739  -0.00060  -0.00009  -0.00106  -0.00116   2.07623
    R3        2.07591  -0.00036  -0.00002  -0.00015  -0.00015   2.07575
    R4        2.07454   0.00017   0.00002   0.00065   0.00068   2.07522
    R5        2.92480  -0.00073  -0.00040   0.00114   0.00073   2.92553
    R6        2.07702  -0.00016   0.00006  -0.00061  -0.00055   2.07647
    R7        2.07230   0.00047   0.00007   0.00032   0.00039   2.07269
    R8        2.88421  -0.00039  -0.00012  -0.00089  -0.00100   2.88320
    R9        2.07202  -0.00017   0.00003  -0.00045  -0.00042   2.07160
   R10        2.07831   0.00015   0.00007  -0.00015  -0.00008   2.07823
   R11        2.52388  -0.00334   0.00072  -0.01094  -0.01010   2.51379
   R12        2.40724   0.00011  -0.00053   0.00515   0.00472   2.41196
   R13        2.30754   0.00123  -0.00096   0.01873   0.01778   2.32532
   R14        5.59660   0.00002  -0.01268   0.11052   0.09775   5.69435
   R15        2.93117  -0.00011  -0.00018  -0.00089  -0.00105   2.93012
   R16        2.07141   0.00003   0.00001   0.00049   0.00052   2.07193
   R17        2.07093   0.00013   0.00003  -0.00002   0.00000   2.07092
   R18        2.07359   0.00058   0.00014   0.00010   0.00023   2.07381
   R19        2.83509   0.00006  -0.00005   0.00012   0.00008   2.83518
   R20        2.06800   0.00043   0.00001   0.00079   0.00079   2.06879
   R21        2.07694   0.00009   0.00010  -0.00054  -0.00044   2.07650
   R22        2.61324   0.00090   0.00001   0.00143   0.00148   2.61472
   R23        2.65356   0.00016   0.00005  -0.00048  -0.00043   2.65313
   R24        2.65999   0.00026   0.00010  -0.00044  -0.00033   2.65966
   R25        2.04322  -0.00023   0.00001  -0.00047  -0.00046   2.04276
   R26        2.58083   0.00097   0.00007   0.00025   0.00031   2.58114
   R27        1.91281   0.00009  -0.00001   0.00020   0.00019   1.91300
   R28        2.53887   0.00062   0.00004   0.00049   0.00052   2.53940
   R29        2.03499   0.00005   0.00000   0.00000   0.00001   2.03500
   R30        3.90024   0.00013   0.00060  -0.00266  -0.00204   3.89820
   R31        2.93250  -0.00039   0.00021  -0.00014   0.00007   2.93257
   R32        2.07224   0.00023  -0.00009   0.00074   0.00066   2.07289
   R33        2.07203   0.00022   0.00001   0.00019   0.00020   2.07222
   R34        2.07061   0.00000  -0.00004   0.00027   0.00023   2.07085
   R35        2.84793  -0.00045  -0.00001   0.00089   0.00088   2.84881
   R36        2.07335   0.00038   0.00001   0.00018   0.00020   2.07355
   R37        2.07534   0.00003   0.00009  -0.00073  -0.00064   2.07470
   R38        2.61625   0.00053   0.00017   0.00055   0.00072   2.61697
   R39        2.65097   0.00019  -0.00001  -0.00014  -0.00015   2.65082
   R40        2.65366  -0.00009   0.00016  -0.00044  -0.00027   2.65339
   R41        2.03775  -0.00009  -0.00001  -0.00003  -0.00004   2.03771
   R42        2.58881   0.00093  -0.00012   0.00143   0.00131   2.59012
   R43        1.91432   0.00018   0.00001   0.00017   0.00018   1.91450
   R44        2.53572   0.00076   0.00004   0.00046   0.00051   2.53622
   R45        2.03765   0.00004   0.00002  -0.00007  -0.00006   2.03760
   R46        3.91743  -0.00070   0.00009  -0.00149  -0.00140   3.91603
   R47        1.84452  -0.00030   0.00013  -0.00348  -0.00333   1.84119
   R48        2.25753   0.00430   0.00152  -0.00208  -0.00058   2.25696
   R49        3.68503   0.00148  -0.00079   0.01515   0.01437   3.69940
   R50        2.06681   0.00020   0.00009  -0.00026  -0.00015   2.06666
   R51        2.07600   0.00003   0.00003   0.00009   0.00010   2.07611
   R52        2.07290  -0.00014  -0.00003   0.00016   0.00012   2.07303
   R53        2.91884  -0.00109   0.00007  -0.00150  -0.00143   2.91741
   R54        2.07106   0.00118   0.00017   0.00031   0.00049   2.07154
   R55        2.07821  -0.00062  -0.00011  -0.00021  -0.00032   2.07789
   R56        2.94550   0.00055   0.00006   0.00003   0.00009   2.94559
   R57        2.07319  -0.00015  -0.00001   0.00009   0.00008   2.07327
   R58        2.07293  -0.00043   0.00008  -0.00120  -0.00112   2.07181
   R59        2.86692  -0.00036  -0.00003  -0.00092  -0.00093   2.86599
   R60        2.42182   0.00074  -0.00002   0.00480   0.00479   2.42661
   R61        2.53947  -0.00081   0.00018  -0.00332  -0.00313   2.53634
   R62        3.72206  -0.00180   0.00149  -0.00294  -0.00143   3.72062
   R63        1.96415   0.00014  -0.00070   0.00950   0.00879   1.97295
   R64        1.91247   0.00027  -0.00002   0.00039   0.00037   1.91284
    A1        1.93002   0.00067  -0.00041   0.00362   0.00322   1.93325
    A2        1.94010  -0.00044   0.00007  -0.00210  -0.00204   1.93806
    A3        1.93954  -0.00015   0.00000  -0.00038  -0.00038   1.93916
    A4        1.87971  -0.00005   0.00015   0.00028   0.00042   1.88013
    A5        1.88865  -0.00013   0.00004   0.00000   0.00004   1.88869
    A6        1.88368   0.00009   0.00017  -0.00145  -0.00130   1.88237
    A7        1.97895   0.00014  -0.00069   0.00366   0.00293   1.98189
    A8        1.90396  -0.00004   0.00010   0.00055   0.00066   1.90461
    A9        1.92336   0.00002   0.00018  -0.00165  -0.00145   1.92191
   A10        1.88843  -0.00011   0.00012  -0.00087  -0.00075   1.88768
   A11        1.89782   0.00000   0.00033  -0.00115  -0.00082   1.89701
   A12        1.86777  -0.00001  -0.00001  -0.00076  -0.00077   1.86700
   A13        1.99835   0.00122  -0.00006   0.00312   0.00309   2.00144
   A14        1.93796  -0.00034  -0.00002  -0.00058  -0.00062   1.93734
   A15        1.90908  -0.00064   0.00037  -0.00425  -0.00389   1.90520
   A16        1.88108  -0.00038   0.00010  -0.00204  -0.00195   1.87913
   A17        1.86411  -0.00023  -0.00021   0.00203   0.00181   1.86592
   A18        1.86750   0.00035  -0.00019   0.00182   0.00162   1.86912
   A19        2.02396   0.00084  -0.00035   0.00682   0.00655   2.03050
   A20        2.12287  -0.00175   0.00020  -0.00582  -0.00559   2.11728
   A21        2.13622   0.00090   0.00015  -0.00102  -0.00097   2.13525
   A22        2.00613  -0.00050  -0.00133   0.00582   0.00419   2.01033
   A23        1.63118   0.00052   0.00060  -0.00926  -0.00890   1.62228
   A24        1.93552  -0.00009  -0.00004  -0.00007  -0.00013   1.93539
   A25        1.92725  -0.00021  -0.00017  -0.00024  -0.00041   1.92684
   A26        1.95148   0.00009  -0.00008   0.00031   0.00024   1.95172
   A27        1.88593   0.00017   0.00015   0.00010   0.00024   1.88617
   A28        1.88571  -0.00004   0.00022  -0.00140  -0.00119   1.88453
   A29        1.87551   0.00009  -0.00007   0.00132   0.00127   1.87678
   A30        1.94902   0.00018  -0.00008   0.00057   0.00051   1.94953
   A31        1.91550  -0.00019   0.00022  -0.00016   0.00007   1.91557
   A32        1.91681   0.00002  -0.00020  -0.00067  -0.00090   1.91591
   A33        1.89042   0.00001   0.00026   0.00036   0.00061   1.89103
   A34        1.93097  -0.00011  -0.00005  -0.00104  -0.00110   1.92987
   A35        1.85874   0.00008  -0.00013   0.00098   0.00085   1.85959
   A36        2.30834  -0.00031   0.00017   0.00028   0.00046   2.30880
   A37        2.13569   0.00050  -0.00018   0.00079   0.00054   2.13622
   A38        1.83589  -0.00017   0.00003   0.00003   0.00003   1.83592
   A39        1.90616   0.00034   0.00001   0.00008   0.00006   1.90622
   A40        2.25712  -0.00018  -0.00003   0.00057   0.00054   2.25766
   A41        2.11852  -0.00013   0.00002  -0.00030  -0.00028   2.11824
   A42        1.90234   0.00000  -0.00004  -0.00034  -0.00037   1.90196
   A43        2.18777  -0.00002  -0.00001   0.00027   0.00025   2.18802
   A44        2.19308   0.00002   0.00005   0.00007   0.00011   2.19319
   A45        1.91329   0.00010   0.00004   0.00062   0.00067   1.91396
   A46        2.16844  -0.00007  -0.00001  -0.00072  -0.00074   2.16770
   A47        2.20145  -0.00003  -0.00003   0.00009   0.00005   2.20150
   A48        1.86706  -0.00027  -0.00005  -0.00050  -0.00057   1.86649
   A49        2.15863   0.00036   0.00004   0.00374   0.00387   2.16251
   A50        2.25441  -0.00006  -0.00003  -0.00348  -0.00357   2.25084
   A51        1.93866  -0.00001  -0.00002   0.00066   0.00063   1.93929
   A52        1.94246  -0.00033   0.00038  -0.00411  -0.00373   1.93872
   A53        1.92276   0.00003   0.00012   0.00009   0.00021   1.92297
   A54        1.89441   0.00019  -0.00022   0.00205   0.00182   1.89623
   A55        1.88453   0.00008  -0.00001   0.00077   0.00076   1.88529
   A56        1.87902   0.00006  -0.00027   0.00072   0.00045   1.87947
   A57        1.96095  -0.00093   0.00053  -0.00261  -0.00207   1.95888
   A58        1.90796  -0.00008   0.00040  -0.00226  -0.00186   1.90610
   A59        1.90961   0.00041  -0.00029   0.00033   0.00004   1.90965
   A60        1.91534   0.00035   0.00011  -0.00008   0.00003   1.91537
   A61        1.91191   0.00034  -0.00052   0.00313   0.00261   1.91452
   A62        1.85504  -0.00004  -0.00028   0.00172   0.00144   1.85648
   A63        2.29552  -0.00150   0.00052  -0.00371  -0.00317   2.29235
   A64        2.16056   0.00151  -0.00052   0.00446   0.00393   2.16449
   A65        1.82620  -0.00001   0.00001  -0.00078  -0.00078   1.82543
   A66        1.91611   0.00029  -0.00010   0.00120   0.00109   1.91720
   A67        2.24132  -0.00019   0.00023  -0.00163  -0.00139   2.23993
   A68        2.12575  -0.00010  -0.00013   0.00042   0.00030   2.12604
   A69        1.90699  -0.00008   0.00006   0.00014   0.00020   1.90718
   A70        2.18661   0.00007  -0.00003   0.00017   0.00014   2.18675
   A71        2.18958   0.00002  -0.00003  -0.00031  -0.00034   2.18924
   A72        1.91113  -0.00009   0.00003   0.00001   0.00004   1.91117
   A73        2.17384   0.00006   0.00003  -0.00034  -0.00031   2.17352
   A74        2.19786   0.00004  -0.00007   0.00048   0.00040   2.19827
   A75        1.86418  -0.00010   0.00001  -0.00069  -0.00068   1.86349
   A76        2.14921  -0.00033   0.00059  -0.00013   0.00047   2.14969
   A77        2.23516   0.00050  -0.00060   0.00069   0.00007   2.23523
   A78        1.86278   0.00022  -0.00406   0.01911   0.01463   1.87742
   A79        2.12760  -0.00218  -0.00143   0.01806   0.01682   2.14442
   A80        1.86454   0.00040   0.00018  -0.00544  -0.00535   1.85919
   A81        1.62861  -0.00096   0.00431  -0.05025  -0.04633   1.58228
   A82        3.02024  -0.00247  -0.00037  -0.00216  -0.00268   3.01756
   A83        1.88850  -0.00005  -0.00013   0.00033   0.00020   1.88870
   A84        1.87889   0.00001   0.00015  -0.00030  -0.00015   1.87873
   A85        1.95407   0.00002  -0.00008   0.00061   0.00052   1.95459
   A86        1.87577  -0.00002   0.00007  -0.00056  -0.00048   1.87529
   A87        1.93911  -0.00007   0.00001  -0.00105  -0.00103   1.93807
   A88        1.92466   0.00010  -0.00002   0.00094   0.00092   1.92558
   A89        1.91271   0.00004  -0.00017   0.00064   0.00046   1.91317
   A90        1.91514  -0.00042  -0.00017   0.00211   0.00196   1.91709
   A91        1.98812   0.00084   0.00046  -0.00285  -0.00239   1.98573
   A92        1.86694   0.00008  -0.00010   0.00076   0.00066   1.86760
   A93        1.87759  -0.00018  -0.00009  -0.00063  -0.00072   1.87688
   A94        1.89921  -0.00040   0.00004   0.00011   0.00015   1.89936
   A95        1.91844   0.00050   0.00019  -0.00336  -0.00319   1.91525
   A96        1.91428  -0.00128  -0.00012   0.00003  -0.00009   1.91419
   A97        1.92402   0.00148   0.00030   0.00508   0.00541   1.92943
   A98        1.88369   0.00039  -0.00011   0.00221   0.00210   1.88579
   A99        1.92537  -0.00062  -0.00002  -0.00106  -0.00108   1.92429
   A100       1.89747  -0.00052  -0.00026  -0.00296  -0.00324   1.89423
   A101       2.11352  -0.00235   0.00017  -0.00524  -0.00509   2.10843
   A102       2.08628   0.00219  -0.00054   0.00195   0.00136   2.08764
   A103       2.08173   0.00012   0.00035   0.00412   0.00443   2.08616
   A104       3.12166  -0.01168   0.00044  -0.00385  -0.00343   3.11823
   A105       2.08322  -0.00011   0.00048  -0.00118  -0.00080   2.08242
   A106       2.11003  -0.00028  -0.00020  -0.00442  -0.00472   2.10531
   A107       2.08048   0.00028  -0.00034   0.00237   0.00194   2.08242
   A108       1.73992   0.00107  -0.00062   0.00776   0.00708   1.74700
   A109       1.83489   0.00263   0.00057   0.00177   0.00240   1.83729
   A110       2.05421  -0.00358  -0.00027  -0.00768  -0.00793   2.04628
   A111       2.07406   0.00017   0.00037  -0.00335  -0.00302   2.07105
   A112       1.99746   0.00074   0.00085  -0.01058  -0.00973   1.98773
   A113       1.77249  -0.00109  -0.00086   0.01145   0.01061   1.78310
    D1       -1.04263   0.00013  -0.00190   0.01483   0.01293  -1.02970
    D2        1.06303   0.00005  -0.00212   0.01652   0.01438   1.07741
    D3        3.10876   0.00002  -0.00197   0.01496   0.01300   3.12176
    D4       -3.12963   0.00004  -0.00185   0.01346   0.01161  -3.11802
    D5       -1.02397  -0.00004  -0.00208   0.01515   0.01306  -1.01091
    D6        1.02177  -0.00007  -0.00192   0.01360   0.01167   1.03344
    D7        1.05523   0.00032  -0.00211   0.01698   0.01488   1.07011
    D8       -3.12230   0.00023  -0.00234   0.01867   0.01633  -3.10597
    D9       -1.07656   0.00021  -0.00218   0.01712   0.01495  -1.06162
   D10       -1.15012  -0.00013  -0.00192   0.01000   0.00806  -1.14206
   D11        0.98488  -0.00001  -0.00186   0.00915   0.00729   0.99217
   D12        3.04199  -0.00018  -0.00188   0.00840   0.00651   3.04850
   D13        3.01866  -0.00008  -0.00169   0.00755   0.00586   3.02451
   D14       -1.12953   0.00004  -0.00162   0.00671   0.00508  -1.12445
   D15        0.92758  -0.00013  -0.00165   0.00595   0.00430   0.93188
   D16        0.99582  -0.00002  -0.00192   0.00953   0.00760   1.00342
   D17        3.13082   0.00011  -0.00186   0.00869   0.00683   3.13764
   D18       -1.09526  -0.00007  -0.00188   0.00793   0.00605  -1.08921
   D19       -0.76961  -0.00018   0.00065  -0.02704  -0.02638  -0.79599
   D20        2.38955   0.00004   0.00066  -0.02595  -0.02532   2.36423
   D21       -2.93523  -0.00028   0.00065  -0.02688  -0.02623  -2.96146
   D22        0.22393  -0.00006   0.00066  -0.02580  -0.02517   0.19877
   D23        1.34639  -0.00039   0.00093  -0.02900  -0.02806   1.31833
   D24       -1.77763  -0.00017   0.00094  -0.02792  -0.02700  -1.80463
   D25       -3.10817   0.00158  -0.00040   0.01008   0.01006  -3.09811
   D26        0.01571   0.00134  -0.00041   0.00894   0.00893   0.02464
   D27        2.97051  -0.00074  -0.00053  -0.01906  -0.01934   2.95117
   D28       -0.15238  -0.00051  -0.00051  -0.01798  -0.01829  -0.17066
   D29       -0.94902   0.00155   0.00731  -0.00463   0.00324  -0.94578
   D30        0.60436   0.00126   0.00260   0.04812   0.05052   0.65488
   D31       -1.09077   0.00019  -0.00104   0.01384   0.01278  -1.07799
   D32        1.00582   0.00019  -0.00063   0.01455   0.01393   1.01975
   D33        3.04358   0.00019  -0.00078   0.01525   0.01447   3.05805
   D34        3.10242   0.00017  -0.00109   0.01391   0.01283   3.11525
   D35       -1.08417   0.00016  -0.00068   0.01463   0.01397  -1.07020
   D36        0.95359   0.00016  -0.00083   0.01533   0.01451   0.96810
   D37        1.01511   0.00013  -0.00085   0.01221   0.01134   1.02645
   D38        3.11170   0.00013  -0.00043   0.01292   0.01249   3.12419
   D39       -1.13372   0.00013  -0.00058   0.01362   0.01303  -1.12069
   D40        1.90838  -0.00004   0.00155   0.01466   0.01624   1.92462
   D41       -1.13268  -0.00023   0.00118  -0.00216  -0.00095  -1.13363
   D42       -0.20287   0.00008   0.00116   0.01427   0.01543  -0.18744
   D43        3.03925  -0.00011   0.00080  -0.00255  -0.00176   3.03750
   D44       -2.23404   0.00004   0.00119   0.01346   0.01466  -2.21938
   D45        1.00808  -0.00015   0.00083  -0.00336  -0.00253   1.00556
   D46       -3.04850   0.00015  -0.00028  -0.00375  -0.00404  -3.05254
   D47        0.14993  -0.00034  -0.00022  -0.01096  -0.01118   0.13876
   D48        0.00514   0.00035   0.00002   0.01100   0.01101   0.01615
   D49       -3.07961  -0.00014   0.00008   0.00378   0.00388  -3.07574
   D50        3.06400  -0.00006   0.00014   0.00754   0.00769   3.07168
   D51       -0.07684  -0.00004   0.00047   0.00234   0.00282  -0.07402
   D52       -0.00055  -0.00019  -0.00015  -0.00535  -0.00550  -0.00605
   D53       -3.14139  -0.00016   0.00019  -0.01055  -0.01037   3.13143
   D54       -0.00794  -0.00038   0.00012  -0.01279  -0.01265  -0.02059
   D55       -3.07210  -0.00078   0.00048  -0.00964  -0.00912  -3.08122
   D56        3.08216   0.00006   0.00006  -0.00622  -0.00616   3.07600
   D57        0.01800  -0.00034   0.00043  -0.00307  -0.00262   0.01537
   D58       -0.00447  -0.00004   0.00023  -0.00255  -0.00231  -0.00678
   D59        3.13378   0.00001   0.00018  -0.00624  -0.00606   3.12773
   D60        3.13636  -0.00007  -0.00011   0.00268   0.00258   3.13894
   D61       -0.00857  -0.00001  -0.00016  -0.00101  -0.00117  -0.00974
   D62        0.00754   0.00026  -0.00021   0.00929   0.00906   0.01660
   D63        3.06601   0.00071  -0.00060   0.00635   0.00575   3.07175
   D64       -3.13064   0.00020  -0.00016   0.01307   0.01290  -3.11774
   D65       -0.07217   0.00065  -0.00055   0.01013   0.00959  -0.06258
   D66        2.89720   0.00098   0.00055  -0.00150  -0.00094   2.89625
   D67        0.74042  -0.00069   0.00020  -0.00187  -0.00167   0.73875
   D68       -1.21622   0.00069   0.00101  -0.01336  -0.01237  -1.22859
   D69       -0.14882   0.00049   0.00101   0.00213   0.00315  -0.14567
   D70       -2.30560  -0.00118   0.00065   0.00176   0.00243  -2.30317
   D71        2.02094   0.00020   0.00147  -0.00973  -0.00827   2.01267
   D72       -1.08701  -0.00001  -0.00453   0.02062   0.01609  -1.07092
   D73        3.06540   0.00023  -0.00532   0.02407   0.01875   3.08415
   D74        1.04055   0.00009  -0.00504   0.02309   0.01805   1.05860
   D75        1.02594   0.00001  -0.00457   0.02086   0.01629   1.04224
   D76       -1.10483   0.00024  -0.00536   0.02431   0.01895  -1.08588
   D77       -3.12968   0.00010  -0.00508   0.02333   0.01825  -3.11143
   D78        3.10883  -0.00012  -0.00458   0.01918   0.01460   3.12344
   D79        0.97806   0.00012  -0.00537   0.02263   0.01726   0.99532
   D80       -1.04679  -0.00002  -0.00509   0.02165   0.01656  -1.03023
   D81       -0.90100   0.00042   0.00245  -0.02851  -0.02606  -0.92706
   D82        2.18764   0.00046   0.00293  -0.02951  -0.02659   2.16105
   D83        1.22558  -0.00006   0.00341  -0.03322  -0.02982   1.19576
   D84       -1.96896  -0.00002   0.00388  -0.03422  -0.03035  -1.99931
   D85       -3.02725   0.00029   0.00283  -0.02938  -0.02655  -3.05381
   D86        0.06139   0.00032   0.00330  -0.03039  -0.02708   0.03431
   D87        3.07888   0.00039   0.00089  -0.00781  -0.00692   3.07196
   D88       -0.06711  -0.00016   0.00048  -0.00952  -0.00905  -0.07616
   D89       -0.01724   0.00031   0.00050  -0.00710  -0.00660  -0.02384
   D90        3.11996  -0.00024   0.00008  -0.00881  -0.00872   3.11123
   D91       -3.08959  -0.00028  -0.00077   0.00819   0.00742  -3.08217
   D92        0.04727   0.00003  -0.00067   0.00689   0.00621   0.05348
   D93        0.01103  -0.00030  -0.00038   0.00729   0.00690   0.01794
   D94       -3.13529   0.00000  -0.00029   0.00598   0.00569  -3.12959
   D95        0.01736  -0.00022  -0.00044   0.00437   0.00393   0.02129
   D96       -2.86446  -0.00056  -0.00029   0.00474   0.00445  -2.86001
   D97       -3.12018   0.00029  -0.00006   0.00595   0.00589  -3.11428
   D98        0.28119  -0.00005   0.00010   0.00632   0.00642   0.28761
   D99       -0.00060   0.00018   0.00012  -0.00490  -0.00478  -0.00538
   D100       3.11366   0.00030  -0.00001   0.00086   0.00085   3.11451
   D101      -3.13746  -0.00012   0.00003  -0.00360  -0.00357  -3.14102
   D102      -0.02320   0.00000  -0.00010   0.00216   0.00206  -0.02114
   D103      -0.01006   0.00002   0.00019   0.00038   0.00057  -0.00949
   D104       2.85484   0.00021   0.00027  -0.00020   0.00007   2.85491
   D105      -3.12385  -0.00011   0.00032  -0.00546  -0.00515  -3.12900
   D106      -0.25895   0.00009   0.00040  -0.00604  -0.00564  -0.26459
   D107       0.96161  -0.00150  -0.00090   0.00150   0.00060   0.96220
   D108       2.93989   0.00249  -0.00047   0.00747   0.00700   2.94689
   D109      -1.24719   0.00176  -0.00061   0.01138   0.01076  -1.23642
   D110      -1.86237  -0.00178  -0.00087   0.00221   0.00134  -1.86103
   D111       0.11592   0.00221  -0.00043   0.00817   0.00774   0.12366
   D112       2.21202   0.00147  -0.00057   0.01208   0.01150   2.22353
   D113      -0.52432  -0.00186  -0.00156  -0.03427  -0.03550  -0.55982
   D114       1.62077  -0.00275  -0.00597  -0.01027  -0.01573   1.60504
   D115       1.57813  -0.00043  -0.00701   0.06509   0.05834   1.63647
   D116      -0.72345   0.00186  -0.00277   0.03338   0.03084  -0.69261
   D117      -3.05641   0.00107   0.00633  -0.04311  -0.03676  -3.09317
   D118       1.30063  -0.00215   0.00652  -0.05233  -0.04572   1.25491
   D119      -0.90713  -0.00232   0.00587  -0.04573  -0.03973  -0.94686
   D120      -0.91214   0.00010  -0.00016  -0.00763  -0.00797  -0.92010
   D121      -2.83828  -0.00312   0.00003  -0.01685  -0.01693  -2.85521
   D122       1.23714  -0.00330  -0.00061  -0.01024  -0.01094   1.22620
   D123       3.08117  -0.00004   0.00005   0.01166   0.01171   3.09287
   D124       1.03607   0.00008   0.00037   0.00913   0.00949   1.04556
   D125      -1.09784   0.00033   0.00012   0.00940   0.00951  -1.08833
   D126      -1.08830  -0.00014  -0.00016   0.01176   0.01159  -1.07670
   D127      -3.13339  -0.00001   0.00015   0.00923   0.00938  -3.12401
   D128       1.01588   0.00023  -0.00009   0.00950   0.00940   1.02528
   D129       0.98964  -0.00014  -0.00008   0.01100   0.01093   1.00057
   D130      -1.05545  -0.00002   0.00024   0.00846   0.00872  -1.04674
   D131       3.09382   0.00023   0.00000   0.00873   0.00874   3.10255
   D132      -1.05023  -0.00059   0.00023  -0.00564  -0.00540  -1.05562
   D133      -3.11861  -0.00059   0.00033  -0.00633  -0.00599  -3.12460
   D134       1.07584  -0.00007   0.00053  -0.00585  -0.00531   1.07053
   D135       1.07351  -0.00012   0.00025  -0.00711  -0.00686   1.06665
   D136      -0.99488  -0.00012   0.00035  -0.00781  -0.00745  -1.00233
   D137      -3.08361   0.00040   0.00055  -0.00732  -0.00677  -3.09038
   D138       3.09030  -0.00033   0.00010  -0.00649  -0.00639   3.08391
   D139       1.02192  -0.00033   0.00020  -0.00719  -0.00698   1.01494
   D140      -1.06681   0.00020   0.00040  -0.00671  -0.00630  -1.07311
   D141       1.26790  -0.00212  -0.00094   0.01190   0.01096   1.27885
   D142      -1.81135  -0.00151  -0.00046  -0.00372  -0.00416  -1.81551
   D143      -2.89333  -0.00092  -0.00052   0.01034   0.00982  -2.88350
   D144       0.31061  -0.00032  -0.00003  -0.00528  -0.00529   0.30531
   D145      -0.83099  -0.00112  -0.00082   0.01063   0.00981  -0.82118
   D146       2.37295  -0.00051  -0.00033  -0.00499  -0.00531   2.36764
   D147       2.85652  -0.00306   0.00014   0.03338   0.03350   2.89001
   D148      -0.34726  -0.00359  -0.00038   0.04889   0.04849  -0.29876
   D149       2.94470  -0.00125  -0.00137  -0.02273  -0.02407   2.92063
   D150      -0.04848  -0.00040  -0.00088   0.00229   0.00143  -0.04705
   D151      -0.13570  -0.00057  -0.00089  -0.03774  -0.03865  -0.17435
   D152      -3.12887   0.00028  -0.00040  -0.01272  -0.01315   3.14116
   D153       2.25630  -0.00179  -0.00092  -0.02910  -0.03005   2.22625
   D154      -1.99217  -0.00249  -0.00128  -0.03303  -0.03427  -2.02643
   D155       0.26496  -0.00263  -0.00093  -0.03537  -0.03634   0.22862
         Item               Value     Threshold  Converged?
 Maximum Force            0.011522     0.000450     NO 
 RMS     Force            0.001084     0.000300     NO 
 Maximum Displacement     0.102590     0.001800     NO 
 RMS     Displacement     0.023169     0.001200     NO 
 Predicted change in Energy=-4.525445D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.243631    0.864978    0.976708
      2          6           0       -4.788700    1.125863   -0.446695
      3          6           0       -4.788123   -0.131764   -1.349502
      4          6           0       -3.402259   -0.676138   -1.682484
      5          8           0       -2.489633    0.218639   -2.051295
      6          8           0       -3.149684   -1.926026   -1.627150
      7          6           0       -1.267885    5.073679    1.610333
      8          6           0       -1.115858    4.665491    0.122219
      9          6           0       -0.281310    3.428177   -0.031135
     10          6           0       -0.594743    2.134976   -0.410454
     11          7           0        1.079021    3.390792    0.314188
     12          6           0        1.544020    2.117018    0.150143
     13          7           0        0.547432    1.323433   -0.277419
     14          6           0        5.941720    1.024524    1.455971
     15          6           0        6.047812   -0.338910    0.722467
     16          6           0        4.799941   -0.665560   -0.057756
     17          6           0        3.468965   -0.710046    0.322123
     18          7           0        4.784807   -0.947285   -1.431842
     19          6           0        3.489503   -1.126061   -1.842775
     20          7           0        2.662968   -0.979689   -0.795550
     21          1           0       -4.837591    0.093637    1.485995
     22          1           0       -4.284814    1.776644    1.588050
     23          1           0       -3.198902    0.528148    0.944501
     24          1           0       -5.821064    1.495272   -0.374795
     25          1           0       -4.201108    1.911205   -0.937599
     26          1           0       -5.363566   -0.944583   -0.891305
     27          1           0       -5.275020    0.109980   -2.305506
     28          1           0       -1.777631    4.288425    2.181003
     29          1           0       -1.857729    5.993319    1.695840
     30          1           0       -0.295461    5.259421    2.083841
     31          1           0       -2.102418    4.471627   -0.310922
     32          1           0       -0.681329    5.497582   -0.448965
     33          1           0       -1.522578    1.740942   -0.800818
     34          1           0        1.625376    4.182440    0.629741
     35          1           0        2.561352    1.815635    0.334173
     36          1           0        5.804188    1.846964    0.743280
     37          1           0        5.102631    1.028359    2.161938
     38          1           0        6.857189    1.219377    2.025904
     39          1           0        6.243216   -1.130000    1.457316
     40          1           0        6.913127   -0.323533    0.046932
     41          1           0        3.049303   -0.574075    1.306068
     42          1           0        5.602883   -1.003851   -2.026774
     43          1           0        3.193398   -1.330698   -2.859174
     44          8           0       -0.331711   -0.767435   -2.529085
     45          1           0       -0.485876   -1.606825   -2.999132
     46          1           0       -1.393976   -0.248075   -2.360902
     47          6           0       -2.575346   -1.563204    3.384597
     48          1           0       -2.950874   -1.265526    2.401543
     49          1           0       -3.153345   -2.433740    3.723814
     50          1           0       -2.779577   -0.740983    4.081483
     51          6           0       -1.064323   -1.878377    3.355045
     52          1           0       -0.719585   -2.123169    4.366439
     53          1           0       -0.503983   -0.989664    3.030597
     54          6           0       -0.689988   -3.074866    2.428788
     55          1           0       -1.196041   -3.984400    2.775700
     56          1           0        0.391360   -3.250503    2.471506
     57          6           0       -1.073428   -2.776175    0.992168
     58          8           0       -0.398943   -1.936910    0.292425
     59          7           0       -2.162399   -3.354854    0.462351
     60          1           0       -2.537394   -3.002887   -0.446226
     61          1           0       -2.706077   -4.019013    0.998928
     62         30           0        0.614690   -0.666067   -0.818410
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1732647      0.1061807      0.0882941
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2944.5422479564 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19615 LenP2D=   73489.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.64D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996    0.001922    0.000647   -0.001758 Ang=   0.31 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.47930962     A.U. after   11 cycles
            NFock= 11  Conv=0.45D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19615 LenP2D=   73489.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000278602   -0.000706051    0.000280815
      3        6          -0.000284201   -0.000568878    0.000099457
      4        6           0.001649465   -0.001534524   -0.000600792
      5        8          -0.000094332   -0.000127412    0.001545564
      6        8          -0.001221339    0.001833882    0.001044416
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000004653   -0.000224677   -0.000017866
      9        6          -0.000371763    0.000557773   -0.000074117
     10        6          -0.000349410   -0.000185615    0.000551894
     11        7          -0.000213778    0.000299090    0.000142059
     12        6           0.000318551   -0.000855446    0.001228245
     13        7          -0.000539669   -0.000002644   -0.001517383
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000348215   -0.000136288   -0.000186239
     16        6           0.001158014   -0.001173081   -0.000129710
     17        6          -0.000816882    0.000979569    0.000745156
     18        7           0.000078905    0.000886966   -0.000138352
     19        6           0.000400390    0.000221174   -0.000326754
     20        7          -0.000942606   -0.001175221    0.000890596
     21        1           0.000299125    0.000169308    0.000001456
     22        1          -0.000101384   -0.000178534   -0.000267076
     23        1           0.000063300    0.000106027    0.000032795
     24        1           0.000030194    0.000056154   -0.000096639
     25        1           0.000307048    0.000365802   -0.000221330
     26        1           0.000062627    0.000127830    0.000056499
     27        1           0.000128002    0.000413590   -0.000097070
     28        1           0.000265836   -0.000055819   -0.000040399
     29        1          -0.000137877    0.000023609   -0.000072718
     30        1           0.000418753    0.000336318    0.000218514
     31        1          -0.000140824    0.000160536   -0.000064647
     32        1           0.000301683    0.000108012   -0.000109753
     33        1          -0.000138712    0.000002229    0.000405315
     34        1          -0.000043014   -0.000014987    0.000068616
     35        1           0.000119960   -0.000064940   -0.000104716
     36        1          -0.000101262   -0.000037100    0.000014321
     37        1          -0.000067107    0.000051677    0.000170315
     38        1          -0.000065291   -0.000023215   -0.000025253
     39        1          -0.000029182   -0.000206355    0.000124649
     40        1           0.000106968   -0.000027945   -0.000146783
     41        1          -0.000031959   -0.000085153   -0.000040679
     42        1           0.000073849    0.000022358   -0.000098007
     43        1           0.000015048   -0.000083437   -0.000029806
     44        8           0.000953187    0.000439862    0.001617949
     45        1           0.001144620   -0.000698190   -0.001420382
     46        1          -0.003107371   -0.000536559   -0.002149377
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000078986   -0.000087551   -0.000319386
     49        1          -0.000047630    0.000010725   -0.000045918
     50        1           0.000002282   -0.000100891   -0.000108221
     51        6           0.000228148    0.000315278   -0.000519940
     52        1           0.000396137   -0.000043697    0.000980747
     53        1          -0.000322363   -0.000394923    0.000085627
     54        6          -0.000517657    0.000132099   -0.000091524
     55        1          -0.000053079    0.000141299   -0.000032667
     56        1           0.000001280    0.000032505   -0.000195991
     57        6          -0.003442458   -0.002061856   -0.005639040
     58        8           0.006335146    0.002237618    0.008830612
     59        7          -0.000579778    0.001253853   -0.001770783
     60        1           0.000849925    0.000066883    0.001751255
     61        1          -0.000097322   -0.000005371    0.000330616
     62       30          -0.000949397   -0.000065696   -0.004651883
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008830612 RMS     0.001179791

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011028609 RMS     0.000842527
 Search for a local minimum.
 Step number  45 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   43   44   45
 DE= -5.85D-04 DEPred=-4.53D-04 R= 1.29D+00
 TightC=F SS=  1.41D+00  RLast= 2.40D-01 DXNew= 4.2426D+00 7.2095D-01
 Trust test= 1.29D+00 RLast= 2.40D-01 DXMaxT set to 2.52D+00
 ITU=  1  1  1  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00000   0.00090   0.00242   0.00247   0.00268
     Eigenvalues ---    0.00325   0.00353   0.00421   0.00452   0.00549
     Eigenvalues ---    0.00833   0.00843   0.01057   0.01305   0.01350
     Eigenvalues ---    0.01628   0.01737   0.01864   0.01966   0.02211
     Eigenvalues ---    0.02310   0.02332   0.02354   0.02442   0.02506
     Eigenvalues ---    0.02531   0.02637   0.02705   0.02746   0.03077
     Eigenvalues ---    0.03104   0.03335   0.03402   0.03552   0.03761
     Eigenvalues ---    0.04029   0.04294   0.04356   0.04581   0.04691
     Eigenvalues ---    0.04757   0.04923   0.05101   0.05265   0.05322
     Eigenvalues ---    0.05423   0.05457   0.05472   0.05491   0.05525
     Eigenvalues ---    0.05556   0.05575   0.05610   0.05672   0.05931
     Eigenvalues ---    0.06064   0.07601   0.08457   0.08477   0.08674
     Eigenvalues ---    0.08895   0.09348   0.09378   0.09653   0.09795
     Eigenvalues ---    0.10237   0.11463   0.12095   0.12159   0.12437
     Eigenvalues ---    0.12610   0.12800   0.12881   0.13494   0.13791
     Eigenvalues ---    0.14588   0.14989   0.15659   0.15758   0.15928
     Eigenvalues ---    0.15976   0.15986   0.15993   0.15995   0.15997
     Eigenvalues ---    0.16000   0.16001   0.16005   0.16008   0.16013
     Eigenvalues ---    0.16043   0.16066   0.16109   0.16175   0.16328
     Eigenvalues ---    0.16437   0.16707   0.17415   0.19318   0.19575
     Eigenvalues ---    0.20042   0.21842   0.22172   0.22522   0.22756
     Eigenvalues ---    0.22893   0.23663   0.23792   0.24153   0.24354
     Eigenvalues ---    0.24521   0.25240   0.25462   0.27563   0.28145
     Eigenvalues ---    0.28380   0.28526   0.28600   0.29090   0.29546
     Eigenvalues ---    0.29712   0.30998   0.32501   0.32635   0.33701
     Eigenvalues ---    0.36707   0.36876   0.36888   0.37072   0.37145
     Eigenvalues ---    0.37202   0.37205   0.37220   0.37225   0.37227
     Eigenvalues ---    0.37227   0.37229   0.37229   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37231   0.37232   0.37234   0.37239
     Eigenvalues ---    0.37243   0.37252   0.37271   0.37276   0.37338
     Eigenvalues ---    0.37449   0.37644   0.39257   0.40816   0.43194
     Eigenvalues ---    0.43838   0.45279   0.46857   0.47212   0.47684
     Eigenvalues ---    0.47692   0.47774   0.49989   0.50560   0.51150
     Eigenvalues ---    0.58482   0.59597   0.59872   0.61287   0.64581
     Eigenvalues ---    0.70296   0.76515   1.00949  13.560931000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.43609298D-04 EMin= 2.51353279D-06
 Quartic linear search produced a step of  0.53427.
 Iteration  1 RMS(Cart)=  0.03767370 RMS(Int)=  0.00289447
 Iteration  2 RMS(Cart)=  0.00482339 RMS(Int)=  0.00024010
 Iteration  3 RMS(Cart)=  0.00003924 RMS(Int)=  0.00023720
 Iteration  4 RMS(Cart)=  0.00000069 RMS(Int)=  0.00023720
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00073   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00021   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735   0.00007   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00060   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114   0.00044   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690   0.00009   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00030   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00008   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561  -0.00006   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00087   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00084   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750  -0.00023   0.00000   0.00000   0.00000   6.28750
    R1        2.92220  -0.00039  -0.00077   0.00084  -0.00008   2.92213
    R2        2.07623  -0.00029  -0.00062  -0.00074  -0.00142   2.07481
    R3        2.07575  -0.00029  -0.00008   0.00009   0.00014   2.07589
    R4        2.07522   0.00003   0.00036   0.00023   0.00059   2.07581
    R5        2.92553  -0.00052   0.00039   0.00093   0.00118   2.92671
    R6        2.07647  -0.00001  -0.00029   0.00021  -0.00008   2.07639
    R7        2.07269   0.00053   0.00021   0.00136   0.00157   2.07426
    R8        2.88320  -0.00025  -0.00054  -0.00019  -0.00075   2.88245
    R9        2.07160  -0.00011  -0.00023  -0.00016  -0.00038   2.07122
   R10        2.07823   0.00014  -0.00004  -0.00007  -0.00012   2.07811
   R11        2.51379  -0.00061  -0.00540  -0.00728  -0.01227   2.50152
   R12        2.41196  -0.00205   0.00252   0.00083   0.00344   2.41540
   R13        2.32532  -0.00045   0.00950   0.00607   0.01581   2.34112
   R14        5.69435   0.00044   0.05222   0.19618   0.24794   5.94229
   R15        2.93012  -0.00001  -0.00056   0.00101   0.00060   2.93072
   R16        2.07193  -0.00012   0.00028  -0.00016   0.00020   2.07213
   R17        2.07092   0.00009   0.00000   0.00003  -0.00004   2.07089
   R18        2.07381   0.00052   0.00012   0.00033   0.00036   2.07417
   R19        2.83518  -0.00015   0.00004  -0.00068  -0.00057   2.83461
   R20        2.06879   0.00013   0.00042  -0.00004   0.00039   2.06918
   R21        2.07650   0.00027  -0.00024   0.00009  -0.00015   2.07635
   R22        2.61472   0.00012   0.00079  -0.00007   0.00089   2.61561
   R23        2.65313   0.00028  -0.00023   0.00002  -0.00027   2.65286
   R24        2.65966   0.00026  -0.00018  -0.00015  -0.00024   2.65943
   R25        2.04276  -0.00006  -0.00024   0.00004  -0.00020   2.04256
   R26        2.58114   0.00071   0.00017   0.00011   0.00021   2.58135
   R27        1.91300  -0.00001   0.00010   0.00006   0.00017   1.91317
   R28        2.53940   0.00022   0.00028  -0.00017   0.00012   2.53952
   R29        2.03500   0.00010   0.00000   0.00035   0.00036   2.03536
   R30        3.89820  -0.00016  -0.00109  -0.00623  -0.00720   3.89100
   R31        2.93257   0.00008   0.00004   0.00288   0.00289   2.93545
   R32        2.07289  -0.00003   0.00035  -0.00010   0.00024   2.07313
   R33        2.07222   0.00015   0.00011   0.00013   0.00025   2.07247
   R34        2.07085  -0.00007   0.00012   0.00001   0.00015   2.07100
   R35        2.84881  -0.00071   0.00047  -0.00026   0.00019   2.84900
   R36        2.07355   0.00023   0.00011  -0.00005   0.00005   2.07360
   R37        2.07470   0.00017  -0.00034  -0.00028  -0.00063   2.07408
   R38        2.61697   0.00027   0.00039   0.00126   0.00166   2.61863
   R39        2.65082   0.00018  -0.00008  -0.00054  -0.00064   2.65018
   R40        2.65339  -0.00010  -0.00014   0.00049   0.00034   2.65373
   R41        2.03771  -0.00003  -0.00002   0.00021   0.00019   2.03790
   R42        2.59012   0.00033   0.00070  -0.00010   0.00058   2.59070
   R43        1.91450   0.00011   0.00010   0.00015   0.00025   1.91475
   R44        2.53622   0.00064   0.00027   0.00065   0.00092   2.53715
   R45        2.03760   0.00004  -0.00003  -0.00006  -0.00009   2.03751
   R46        3.91603  -0.00061  -0.00075  -0.00054  -0.00129   3.91475
   R47        1.84119   0.00108  -0.00178   0.00277   0.00136   1.84254
   R48        2.25696   0.00181  -0.00031  -0.01040  -0.01055   2.24641
   R49        3.69940   0.00051   0.00768   0.01298   0.02076   3.72017
   R50        2.06666   0.00029  -0.00008   0.00017   0.00013   2.06680
   R51        2.07611   0.00001   0.00006   0.00037   0.00040   2.07650
   R52        2.07303  -0.00014   0.00007   0.00021   0.00024   2.07327
   R53        2.91741  -0.00056  -0.00076   0.00056  -0.00017   2.91723
   R54        2.07154   0.00103   0.00026   0.00031   0.00057   2.07211
   R55        2.07789  -0.00051  -0.00017  -0.00002  -0.00019   2.07770
   R56        2.94559   0.00029   0.00005   0.00031   0.00040   2.94599
   R57        2.07327  -0.00010   0.00004   0.00031   0.00036   2.07363
   R58        2.07181  -0.00003  -0.00060   0.00027  -0.00033   2.07148
   R59        2.86599  -0.00012  -0.00050  -0.00071  -0.00115   2.86483
   R60        2.42661  -0.00105   0.00256   0.00171   0.00431   2.43093
   R61        2.53634  -0.00083  -0.00167  -0.00408  -0.00575   2.53059
   R62        3.72062  -0.00175  -0.00077  -0.00722  -0.00795   3.71268
   R63        1.97295  -0.00178   0.00470   0.00408   0.00877   1.98172
   R64        1.91284   0.00022   0.00020   0.00024   0.00044   1.91328
    A1        1.93325   0.00029   0.00172   0.00049   0.00229   1.93554
    A2        1.93806  -0.00029  -0.00109  -0.00180  -0.00291   1.93515
    A3        1.93916   0.00003  -0.00020   0.00143   0.00127   1.94043
    A4        1.88013  -0.00001   0.00023   0.00045   0.00063   1.88076
    A5        1.88869  -0.00009   0.00002  -0.00057  -0.00051   1.88817
    A6        1.88237   0.00007  -0.00070  -0.00002  -0.00081   1.88156
    A7        1.98189   0.00021   0.00157   0.00436   0.00565   1.98753
    A8        1.90461  -0.00010   0.00035  -0.00003   0.00040   1.90502
    A9        1.92191   0.00004  -0.00078  -0.00004  -0.00071   1.92121
   A10        1.88768  -0.00015  -0.00040  -0.00379  -0.00412   1.88356
   A11        1.89701  -0.00002  -0.00044   0.00029  -0.00007   1.89693
   A12        1.86700   0.00000  -0.00041  -0.00118  -0.00164   1.86537
   A13        2.00144   0.00029   0.00165  -0.00213  -0.00048   2.00096
   A14        1.93734  -0.00019  -0.00033   0.00077   0.00039   1.93773
   A15        1.90520  -0.00022  -0.00208  -0.00486  -0.00688   1.89831
   A16        1.87913   0.00010  -0.00104   0.00279   0.00177   1.88090
   A17        1.86592  -0.00017   0.00097  -0.00001   0.00093   1.86686
   A18        1.86912   0.00020   0.00087   0.00390   0.00476   1.87389
   A19        2.03050  -0.00032   0.00350  -0.00099   0.00276   2.03326
   A20        2.11728  -0.00069  -0.00299  -0.00245  -0.00547   2.11180
   A21        2.13525   0.00100  -0.00052   0.00347   0.00273   2.13798
   A22        2.01033  -0.00007   0.00224   0.01472   0.01659   2.02692
   A23        1.62228  -0.00009  -0.00476  -0.02324  -0.02902   1.59326
   A24        1.93539  -0.00006  -0.00007   0.00011  -0.00006   1.93533
   A25        1.92684  -0.00011  -0.00022   0.00048   0.00025   1.92709
   A26        1.95172   0.00006   0.00013   0.00044   0.00057   1.95229
   A27        1.88617   0.00011   0.00013  -0.00008   0.00004   1.88620
   A28        1.88453   0.00002  -0.00063  -0.00022  -0.00085   1.88368
   A29        1.87678  -0.00002   0.00068  -0.00078   0.00001   1.87679
   A30        1.94953  -0.00008   0.00027  -0.00059  -0.00022   1.94931
   A31        1.91557  -0.00006   0.00004   0.00082   0.00091   1.91648
   A32        1.91591   0.00011  -0.00048   0.00055  -0.00005   1.91586
   A33        1.89103   0.00004   0.00033   0.00010   0.00040   1.89143
   A34        1.92987   0.00001  -0.00059  -0.00099  -0.00160   1.92827
   A35        1.85959   0.00000   0.00045   0.00015   0.00062   1.86021
   A36        2.30880  -0.00021   0.00025  -0.00015   0.00029   2.30908
   A37        2.13622   0.00033   0.00029  -0.00012  -0.00004   2.13618
   A38        1.83592  -0.00013   0.00001  -0.00009  -0.00011   1.83581
   A39        1.90622   0.00017   0.00003  -0.00054  -0.00059   1.90564
   A40        2.25766  -0.00016   0.00029  -0.00022   0.00010   2.25776
   A41        2.11824  -0.00001  -0.00015   0.00042   0.00030   2.11854
   A42        1.90196   0.00013  -0.00020   0.00095   0.00076   1.90273
   A43        2.18802  -0.00008   0.00014  -0.00035  -0.00023   2.18779
   A44        2.19319  -0.00005   0.00006  -0.00062  -0.00057   2.19262
   A45        1.91396  -0.00026   0.00036  -0.00142  -0.00099   1.91297
   A46        2.16770   0.00020  -0.00039   0.00105   0.00059   2.16829
   A47        2.20150   0.00006   0.00003   0.00032   0.00029   2.20179
   A48        1.86649   0.00010  -0.00031   0.00150   0.00111   1.86760
   A49        2.16251   0.00014   0.00207   0.00388   0.00637   2.16887
   A50        2.25084  -0.00019  -0.00191  -0.00405  -0.00639   2.24445
   A51        1.93929  -0.00002   0.00034   0.00047   0.00082   1.94011
   A52        1.93872   0.00011  -0.00200  -0.00103  -0.00302   1.93571
   A53        1.92297  -0.00002   0.00011   0.00027   0.00038   1.92335
   A54        1.89623  -0.00005   0.00097   0.00012   0.00109   1.89733
   A55        1.88529   0.00004   0.00041   0.00002   0.00042   1.88571
   A56        1.87947  -0.00007   0.00024   0.00017   0.00038   1.87985
   A57        1.95888  -0.00061  -0.00111   0.00016  -0.00099   1.95789
   A58        1.90610   0.00000  -0.00100   0.00065  -0.00033   1.90577
   A59        1.90965   0.00043   0.00002   0.00011   0.00014   1.90979
   A60        1.91537   0.00019   0.00002  -0.00072  -0.00070   1.91467
   A61        1.91452   0.00009   0.00139  -0.00062   0.00079   1.91531
   A62        1.85648  -0.00007   0.00077   0.00045   0.00121   1.85769
   A63        2.29235  -0.00109  -0.00169  -0.00167  -0.00338   2.28897
   A64        2.16449   0.00085   0.00210   0.00036   0.00240   2.16689
   A65        1.82543   0.00024  -0.00042   0.00075   0.00032   1.82575
   A66        1.91720  -0.00010   0.00058  -0.00076  -0.00020   1.91700
   A67        2.23993   0.00011  -0.00075   0.00017  -0.00058   2.23934
   A68        2.12604  -0.00001   0.00016   0.00056   0.00072   2.12676
   A69        1.90718  -0.00013   0.00010  -0.00014  -0.00004   1.90714
   A70        2.18675   0.00010   0.00007   0.00053   0.00060   2.18735
   A71        2.18924   0.00003  -0.00018  -0.00036  -0.00054   2.18870
   A72        1.91117  -0.00012   0.00002   0.00031   0.00034   1.91151
   A73        2.17352   0.00004  -0.00017  -0.00099  -0.00117   2.17236
   A74        2.19827   0.00008   0.00022   0.00065   0.00086   2.19912
   A75        1.86349   0.00013  -0.00037   0.00008  -0.00029   1.86320
   A76        2.14969  -0.00078   0.00025  -0.00223  -0.00194   2.14775
   A77        2.23523   0.00067   0.00004   0.00026   0.00024   2.23547
   A78        1.87742  -0.00049   0.00782   0.03105   0.03799   1.91541
   A79        2.14442  -0.00064   0.00899   0.02676   0.03548   2.17990
   A80        1.85919   0.00084  -0.00286  -0.01206  -0.01638   1.84281
   A81        1.58228  -0.00009  -0.02475  -0.06724  -0.09165   1.49062
   A82        3.01756  -0.00132  -0.00143   0.00680   0.00486   3.02242
   A83        1.88870  -0.00007   0.00011  -0.00075  -0.00066   1.88804
   A84        1.87873   0.00004  -0.00008   0.00017   0.00008   1.87881
   A85        1.95459  -0.00008   0.00028   0.00054   0.00078   1.95537
   A86        1.87529  -0.00003  -0.00026  -0.00007  -0.00028   1.87501
   A87        1.93807   0.00006  -0.00055  -0.00015  -0.00070   1.93737
   A88        1.92558   0.00008   0.00049   0.00023   0.00074   1.92632
   A89        1.91317   0.00010   0.00025  -0.00065  -0.00046   1.91272
   A90        1.91709  -0.00047   0.00104  -0.00044   0.00061   1.91770
   A91        1.98573   0.00067  -0.00128   0.00327   0.00208   1.98782
   A92        1.86760   0.00004   0.00035   0.00042   0.00078   1.86838
   A93        1.87688  -0.00010  -0.00038  -0.00155  -0.00196   1.87492
   A94        1.89936  -0.00027   0.00008  -0.00122  -0.00117   1.89819
   A95        1.91525   0.00081  -0.00170  -0.00018  -0.00193   1.91332
   A96        1.91419  -0.00080  -0.00005   0.00036   0.00028   1.91447
   A97        1.92943   0.00007   0.00289  -0.00036   0.00269   1.93212
   A98        1.88579   0.00007   0.00112   0.00140   0.00254   1.88833
   A99        1.92429  -0.00023  -0.00058   0.00050  -0.00010   1.92418
   A100       1.89423   0.00007  -0.00173  -0.00169  -0.00349   1.89074
   A101       2.10843  -0.00139  -0.00272  -0.00034  -0.00309   2.10534
   A102       2.08764   0.00175   0.00073   0.00280   0.00351   2.09115
   A103       2.08616  -0.00039   0.00237  -0.00315  -0.00081   2.08535
   A104       3.11823  -0.01103  -0.00183  -0.00475  -0.00649   3.11173
   A105       2.08242  -0.00086  -0.00043  -0.00616  -0.00667   2.07575
   A106       2.10531   0.00018  -0.00252  -0.00042  -0.00302   2.10229
   A107       2.08242   0.00060   0.00104   0.00654   0.00749   2.08991
   A108       1.74700   0.00110   0.00378   0.00502   0.00853   1.75553
   A109       1.83729   0.00116   0.00128  -0.00156   0.00001   1.83730
   A110       2.04628  -0.00290  -0.00424  -0.00991  -0.01417   2.03212
   A111       2.07105   0.00014  -0.00161  -0.00095  -0.00277   2.06827
   A112       1.98773  -0.00032  -0.00520  -0.00988  -0.01507   1.97266
   A113       1.78310   0.00064   0.00567   0.01601   0.02182   1.80492
    D1       -1.02970   0.00011   0.00691   0.01619   0.02305  -1.00665
    D2        1.07741  -0.00001   0.00768   0.01423   0.02183   1.09923
    D3        3.12176  -0.00004   0.00694   0.01276   0.01967   3.14143
    D4       -3.11802   0.00012   0.00620   0.01649   0.02267  -3.09535
    D5       -1.01091   0.00000   0.00698   0.01452   0.02144  -0.98946
    D6        1.03344  -0.00003   0.00624   0.01305   0.01929   1.05274
    D7        1.07011   0.00021   0.00795   0.01675   0.02479   1.09490
    D8       -3.10597   0.00009   0.00873   0.01479   0.02356  -3.08240
    D9       -1.06162   0.00006   0.00799   0.01332   0.02141  -1.04021
   D10       -1.14206  -0.00031   0.00431  -0.01057  -0.00628  -1.14833
   D11        0.99217  -0.00012   0.00389  -0.00783  -0.00398   0.98819
   D12        3.04850  -0.00013   0.00348  -0.00559  -0.00216   3.04633
   D13        3.02451  -0.00021   0.00313  -0.01068  -0.00751   3.01700
   D14       -1.12445  -0.00002   0.00272  -0.00794  -0.00522  -1.12967
   D15        0.93188  -0.00003   0.00230  -0.00570  -0.00340   0.92848
   D16        1.00342  -0.00013   0.00406  -0.00741  -0.00336   1.00007
   D17        3.13764   0.00006   0.00365  -0.00468  -0.00106   3.13658
   D18       -1.08921   0.00005   0.00323  -0.00244   0.00076  -1.08845
   D19       -0.79599  -0.00013  -0.01410  -0.02002  -0.03420  -0.83019
   D20        2.36423   0.00001  -0.01353  -0.02204  -0.03567   2.32856
   D21       -2.96146  -0.00015  -0.01401  -0.02170  -0.03573  -2.99719
   D22        0.19877  -0.00001  -0.01345  -0.02372  -0.03721   0.16156
   D23        1.31833  -0.00035  -0.01499  -0.02754  -0.04256   1.27578
   D24       -1.80463  -0.00021  -0.01442  -0.02956  -0.04403  -1.84866
   D25       -3.09811   0.00091   0.00537   0.00899   0.01538  -3.08273
   D26        0.02464   0.00075   0.00477   0.01096   0.01678   0.04142
   D27        2.95117  -0.00046  -0.01033  -0.01151  -0.02115   2.93002
   D28       -0.17066  -0.00030  -0.00977  -0.01360  -0.02271  -0.19337
   D29       -0.94578   0.00016   0.00173  -0.10157  -0.09824  -1.04402
   D30        0.65488   0.00034   0.02699   0.02998   0.05707   0.71195
   D31       -1.07799   0.00016   0.00683   0.01817   0.02495  -1.05304
   D32        1.01975   0.00011   0.00744   0.01847   0.02593   1.04567
   D33        3.05805   0.00013   0.00773   0.01946   0.02718   3.08523
   D34        3.11525   0.00013   0.00685   0.01789   0.02478   3.14003
   D35       -1.07020   0.00008   0.00746   0.01819   0.02575  -1.04445
   D36        0.96810   0.00010   0.00775   0.01918   0.02701   0.99511
   D37        1.02645   0.00018   0.00606   0.01826   0.02423   1.05068
   D38        3.12419   0.00013   0.00667   0.01856   0.02520  -3.13380
   D39       -1.12069   0.00016   0.00696   0.01955   0.02645  -1.09424
   D40        1.92462  -0.00016   0.00868   0.00105   0.00986   1.93448
   D41       -1.13363  -0.00003  -0.00051   0.00772   0.00734  -1.12629
   D42       -0.18744  -0.00005   0.00824   0.00033   0.00860  -0.17884
   D43        3.03750   0.00008  -0.00094   0.00700   0.00607   3.04357
   D44       -2.21938  -0.00007   0.00783   0.00063   0.00851  -2.21087
   D45        1.00556   0.00005  -0.00135   0.00731   0.00599   1.01154
   D46       -3.05254  -0.00014  -0.00216  -0.01139  -0.01356  -3.06610
   D47        0.13876  -0.00021  -0.00597  -0.00341  -0.00938   0.12938
   D48        0.01615  -0.00023   0.00588  -0.01722  -0.01136   0.00480
   D49       -3.07574  -0.00030   0.00207  -0.00925  -0.00717  -3.08291
   D50        3.07168  -0.00003   0.00411   0.00443   0.00857   3.08025
   D51       -0.07402   0.00003   0.00151   0.00065   0.00217  -0.07185
   D52       -0.00605   0.00008  -0.00294   0.00955   0.00662   0.00057
   D53        3.13143   0.00014  -0.00554   0.00577   0.00022   3.13165
   D54       -0.02059   0.00029  -0.00676   0.01881   0.01210  -0.00849
   D55       -3.08122  -0.00026  -0.00487   0.00295  -0.00191  -3.08313
   D56        3.07600   0.00036  -0.00329   0.01157   0.00830   3.08430
   D57        0.01537  -0.00019  -0.00140  -0.00429  -0.00570   0.00967
   D58       -0.00678   0.00011  -0.00123   0.00200   0.00079  -0.00600
   D59        3.12773   0.00005  -0.00324  -0.00579  -0.00905   3.11867
   D60        3.13894   0.00005   0.00138   0.00580   0.00721  -3.13704
   D61       -0.00974  -0.00001  -0.00062  -0.00199  -0.00263  -0.01237
   D62        0.01660  -0.00024   0.00484  -0.01259  -0.00779   0.00881
   D63        3.07175   0.00036   0.00307   0.00486   0.00784   3.07959
   D64       -3.11774  -0.00019   0.00689  -0.00462   0.00228  -3.11545
   D65       -0.06258   0.00042   0.00512   0.01284   0.01791  -0.04467
   D66        2.89625   0.00116  -0.00050   0.01181   0.01127   2.90752
   D67        0.73875   0.00006  -0.00089   0.01124   0.01051   0.74926
   D68       -1.22859  -0.00003  -0.00661  -0.00242  -0.00911  -1.23770
   D69       -0.14567   0.00047   0.00168  -0.00812  -0.00644  -0.15211
   D70       -2.30317  -0.00064   0.00130  -0.00868  -0.00719  -2.31037
   D71        2.01267  -0.00073  -0.00442  -0.02234  -0.02682   1.98586
   D72       -1.07092  -0.00001   0.00860   0.02171   0.03031  -1.04061
   D73        3.08415   0.00015   0.01002   0.02207   0.03209   3.11624
   D74        1.05860  -0.00001   0.00964   0.02111   0.03074   1.08935
   D75        1.04224  -0.00001   0.00871   0.02148   0.03020   1.07244
   D76       -1.08588   0.00015   0.01012   0.02184   0.03198  -1.05390
   D77       -3.11143   0.00000   0.00975   0.02088   0.03064  -3.08079
   D78        3.12344  -0.00004   0.00780   0.02121   0.02901  -3.13074
   D79        0.99532   0.00012   0.00922   0.02157   0.03078   1.02611
   D80       -1.03023  -0.00003   0.00885   0.02061   0.02944  -1.00079
   D81       -0.92706   0.00044  -0.01392  -0.04164  -0.05558  -0.98264
   D82        2.16105   0.00029  -0.01421  -0.05783  -0.07206   2.08899
   D83        1.19576   0.00017  -0.01593  -0.04122  -0.05716   1.13861
   D84       -1.99931   0.00002  -0.01621  -0.05741  -0.07363  -2.07294
   D85       -3.05381   0.00025  -0.01419  -0.04146  -0.05565  -3.10945
   D86        0.03431   0.00009  -0.01447  -0.05765  -0.07212  -0.03782
   D87        3.07196   0.00047  -0.00370  -0.00413  -0.00781   3.06415
   D88       -0.07616  -0.00008  -0.00483  -0.01064  -0.01546  -0.09162
   D89       -0.02384   0.00057  -0.00352   0.00973   0.00620  -0.01763
   D90        3.11123   0.00002  -0.00466   0.00322  -0.00144   3.10979
   D91       -3.08217  -0.00042   0.00397   0.00232   0.00633  -3.07585
   D92        0.05348  -0.00001   0.00332   0.00917   0.01252   0.06600
   D93        0.01794  -0.00058   0.00369  -0.01030  -0.00661   0.01133
   D94       -3.12959  -0.00017   0.00304  -0.00345  -0.00042  -3.13001
   D95        0.02129  -0.00036   0.00210  -0.00570  -0.00360   0.01769
   D96       -2.86001  -0.00059   0.00238   0.00109   0.00348  -2.85652
   D97       -3.11428   0.00015   0.00315   0.00032   0.00348  -3.11081
   D98        0.28761  -0.00008   0.00343   0.00711   0.01055   0.29816
   D99       -0.00538   0.00039  -0.00255   0.00723   0.00467  -0.00071
   D100       3.11451   0.00031   0.00045   0.00569   0.00613   3.12064
   D101      -3.14102  -0.00002  -0.00191   0.00037  -0.00153   3.14063
   D102      -0.02114  -0.00011   0.00110  -0.00118  -0.00007  -0.02121
   D103      -0.00949  -0.00002   0.00030  -0.00100  -0.00070  -0.01019
   D104       2.85491  -0.00008   0.00004  -0.00873  -0.00869   2.84623
   D105      -3.12900   0.00006  -0.00275   0.00059  -0.00215  -3.13115
   D106      -0.26459   0.00001  -0.00301  -0.00713  -0.01014  -0.27473
   D107       0.96220  -0.00098   0.00032  -0.00014   0.00011   0.96232
   D108       2.94689   0.00125   0.00374   0.00092   0.00468   2.95157
   D109      -1.23642   0.00198   0.00575   0.01391   0.01967  -1.21675
   D110      -1.86103  -0.00110   0.00071   0.00832   0.00897  -1.85206
   D111       0.12366   0.00113   0.00413   0.00939   0.01353   0.13719
   D112       2.22353   0.00187   0.00615   0.02238   0.02853   2.25206
   D113      -0.55982  -0.00059  -0.01897  -0.01790  -0.03621  -0.59603
   D114       1.60504  -0.00039  -0.00841   0.01743   0.01127   1.61631
   D115       1.63647  -0.00015   0.03117   0.15552   0.18736   1.82382
   D116      -0.69261   0.00040   0.01647   0.10830   0.12557  -0.56704
   D117      -3.09317   0.00085  -0.01964  -0.06895  -0.08877   3.10125
   D118       1.25491  -0.00139  -0.02443  -0.07364  -0.09800   1.15691
   D119      -0.94686  -0.00160  -0.02123  -0.07333  -0.09447  -1.04134
   D120      -0.92010   0.00046  -0.00426  -0.01474  -0.01948  -0.93958
   D121      -2.85521  -0.00179  -0.00904  -0.01943  -0.02871  -2.88392
   D122       1.22620  -0.00200  -0.00585  -0.01911  -0.02518   1.20102
   D123       3.09287  -0.00010   0.00625   0.00564   0.01190   3.10477
   D124       1.04556   0.00006   0.00507   0.00577   0.01087   1.05643
   D125      -1.08833   0.00029   0.00508   0.00539   0.01046  -1.07787
   D126      -1.07670  -0.00020   0.00619   0.00495   0.01110  -1.06560
   D127      -3.12401  -0.00004   0.00501   0.00508   0.01007  -3.11395
   D128       1.02528   0.00019   0.00502   0.00469   0.00966   1.03494
   D129       1.00057  -0.00016   0.00584   0.00492   0.01078   1.01136
   D130      -1.04674   0.00001   0.00466   0.00505   0.00975  -1.03699
   D131       3.10255   0.00024   0.00467   0.00466   0.00934   3.11190
   D132      -1.05562  -0.00050  -0.00288   0.01189   0.00903  -1.04659
   D133      -3.12460  -0.00059  -0.00320   0.01007   0.00692  -3.11768
   D134       1.07053  -0.00021  -0.00284   0.01216   0.00938   1.07991
   D135       1.06665  -0.00002  -0.00366   0.01207   0.00839   1.07504
   D136      -1.00233  -0.00011  -0.00398   0.01025   0.00628  -0.99605
   D137      -3.09038   0.00027  -0.00362   0.01234   0.00874  -3.08164
   D138       3.08391  -0.00016  -0.00341   0.01111   0.00768   3.09159
   D139       1.01494  -0.00024  -0.00373   0.00929   0.00557   1.02051
   D140      -1.07311   0.00013  -0.00337   0.01138   0.00803  -1.06509
   D141       1.27885  -0.00200   0.00586   0.00460   0.01047   1.28932
   D142      -1.81551  -0.00100  -0.00222   0.02146   0.01924  -1.79628
   D143      -2.88350  -0.00109   0.00525   0.00448   0.00975  -2.87375
   D144       0.30531  -0.00009  -0.00283   0.02133   0.01852   0.32384
   D145      -0.82118  -0.00110   0.00524   0.00544   0.01069  -0.81049
   D146       2.36764  -0.00010  -0.00284   0.02230   0.01946   2.38710
   D147       2.89001  -0.00208   0.01790   0.02257   0.04038   2.93039
   D148      -0.29876  -0.00302   0.02591   0.00588   0.03175  -0.26701
   D149       2.92063  -0.00080  -0.01286   0.00200  -0.01083   2.90980
   D150      -0.04705  -0.00034   0.00076   0.00156   0.00234  -0.04471
   D151      -0.17435   0.00021  -0.02065   0.01856  -0.00210  -0.17644
   D152       3.14116   0.00068  -0.00703   0.01812   0.01107  -3.13095
   D153       2.22625  -0.00131  -0.01605  -0.02481  -0.04089   2.18536
   D154      -2.02643  -0.00224  -0.01831  -0.03330  -0.05150  -2.07793
   D155       0.22862  -0.00179  -0.01941  -0.02886  -0.04849   0.18013
         Item               Value     Threshold  Converged?
 Maximum Force            0.010913     0.000450     NO 
 RMS     Force            0.000853     0.000300     NO 
 Maximum Displacement     0.212218     0.001800     NO 
 RMS     Displacement     0.036499     0.001200     NO 
 Predicted change in Energy=-4.965937D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.253952    0.830300    0.995571
      2          6           0       -4.777430    1.099921   -0.434249
      3          6           0       -4.775122   -0.149987   -1.348766
      4          6           0       -3.389061   -0.696464   -1.675599
      5          8           0       -2.483263    0.186209   -2.066400
      6          8           0       -3.137447   -1.946713   -1.590167
      7          6           0       -1.309987    5.065329    1.601633
      8          6           0       -1.148628    4.656012    0.114481
      9          6           0       -0.311425    3.420096   -0.032581
     10          6           0       -0.618432    2.127886   -0.422107
     11          7           0        1.044555    3.382817    0.328906
     12          6           0        1.516435    2.112567    0.156499
     13          7           0        0.527611    1.321369   -0.293145
     14          6           0        5.931587    1.074183    1.433561
     15          6           0        6.026418   -0.325589    0.766764
     16          6           0        4.792496   -0.660129   -0.032273
     17          6           0        3.456448   -0.711152    0.331867
     18          7           0        4.794054   -0.924490   -1.409544
     19          6           0        3.504302   -1.108258   -1.836451
     20          7           0        2.664586   -0.975879   -0.797255
     21          1           0       -4.843247    0.044843    1.486762
     22          1           0       -4.320819    1.735653    1.614117
     23          1           0       -3.202991    0.511132    0.979797
     24          1           0       -5.808843    1.474215   -0.375858
     25          1           0       -4.179533    1.886563   -0.912317
     26          1           0       -5.359144   -0.963802   -0.903870
     27          1           0       -5.250985    0.110650   -2.305289
     28          1           0       -1.799204    4.269173    2.175362
     29          1           0       -1.922831    5.970004    1.684763
     30          1           0       -0.342346    5.276850    2.074559
     31          1           0       -2.132167    4.460958   -0.325459
     32          1           0       -0.709979    5.487450   -0.454350
     33          1           0       -1.542648    1.733160   -0.819990
     34          1           0        1.585778    4.173791    0.655094
     35          1           0        2.534522    1.813991    0.342029
     36          1           0        5.801680    1.862820    0.682092
     37          1           0        5.091146    1.116546    2.136859
     38          1           0        6.847689    1.288452    1.995609
     39          1           0        6.181581   -1.085269    1.543219
     40          1           0        6.909962   -0.361048    0.116593
     41          1           0        3.025916   -0.589203    1.313060
     42          1           0        5.618928   -0.972230   -1.996026
     43          1           0        3.222183   -1.307637   -2.857811
     44          8           0       -0.312182   -0.763652   -2.572962
     45          1           0       -0.408596   -1.573431   -3.107425
     46          1           0       -1.379454   -0.272376   -2.392136
     47          6           0       -2.556479   -1.575221    3.405804
     48          1           0       -2.953467   -1.296565    2.425531
     49          1           0       -3.112972   -2.452286    3.764295
     50          1           0       -2.765297   -0.748705    4.096422
     51          6           0       -1.040816   -1.864016    3.356068
     52          1           0       -0.678604   -2.101799    4.363345
     53          1           0       -0.500061   -0.966710    3.022504
     54          6           0       -0.655211   -3.055705    2.427895
     55          1           0       -1.147794   -3.971056    2.779463
     56          1           0        0.428724   -3.215323    2.462773
     57          6           0       -1.048604   -2.766277    0.992716
     58          8           0       -0.378254   -1.925886    0.286193
     59          7           0       -2.140927   -3.340716    0.472986
     60          1           0       -2.521060   -2.979035   -0.434989
     61          1           0       -2.684684   -3.997212    1.019264
     62         30           0        0.617446   -0.661498   -0.840665
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1734534      0.1063352      0.0886703
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2946.3660532385 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19629 LenP2D=   73551.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.63D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.000862    0.000242   -0.002909 Ang=   0.35 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.47985533     A.U. after   11 cycles
            NFock= 11  Conv=0.49D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19629 LenP2D=   73551.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000129006   -0.000428291    0.000128081
      3        6          -0.000207984    0.000208869   -0.000005017
      4        6          -0.001017789   -0.005868734    0.000524798
      5        8           0.003460595    0.002760366    0.000488636
      6        8          -0.001633371    0.003466254    0.000109642
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000128643   -0.000238361    0.000483647
      9        6          -0.000559606   -0.000210463    0.000452301
     10        6           0.000391520    0.000467202   -0.000363832
     11        7           0.000260439    0.000620175   -0.000159847
     12        6           0.000190408   -0.000459969    0.000218868
     13        7          -0.000809694   -0.000136697   -0.000137253
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000375179    0.000178906   -0.000271888
     16        6           0.000239273   -0.000192969    0.000335727
     17        6          -0.000210111    0.000090243    0.000475769
     18        7           0.000008484    0.000213200   -0.000101687
     19        6           0.000421027    0.000552100    0.000045058
     20        7          -0.000250306   -0.000646188    0.000429140
     21        1          -0.000090477   -0.000065620    0.000080983
     22        1          -0.000047796   -0.000274275   -0.000176471
     23        1          -0.000118022    0.000032701   -0.000087349
     24        1           0.000007369    0.000158093    0.000143437
     25        1           0.000066117    0.000085698   -0.000103836
     26        1           0.000072825    0.000229162   -0.000015151
     27        1           0.000030124   -0.000028018   -0.000144482
     28        1           0.000142088    0.000025640   -0.000135058
     29        1          -0.000041075    0.000074467   -0.000071105
     30        1           0.000385333    0.000317831    0.000103100
     31        1          -0.000013124    0.000140549    0.000072069
     32        1           0.000159771    0.000238117   -0.000169642
     33        1           0.000042201   -0.000089895    0.000178074
     34        1          -0.000133257   -0.000058749    0.000101191
     35        1          -0.000060710   -0.000060588    0.000058893
     36        1          -0.000019153   -0.000108100    0.000073858
     37        1          -0.000086430    0.000254219    0.000018102
     38        1          -0.000087237   -0.000091692   -0.000014846
     39        1           0.000059187   -0.000064361   -0.000049016
     40        1           0.000247599   -0.000111741   -0.000211723
     41        1          -0.000085219   -0.000019234   -0.000130624
     42        1           0.000012227   -0.000018482    0.000015444
     43        1          -0.000034695   -0.000005059   -0.000035265
     44        8           0.001481595    0.000539559    0.003106169
     45        1           0.000510257    0.000993939    0.000025132
     46        1          -0.003041157   -0.001984187   -0.002549445
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000006430   -0.000032746   -0.000297657
     49        1           0.000003654    0.000093611   -0.000077755
     50        1           0.000084430   -0.000169960   -0.000126858
     51        6           0.000521092    0.000265393   -0.000530416
     52        1           0.000350212    0.000150566    0.000865380
     53        1          -0.000298852   -0.000265774    0.000162658
     54        6          -0.000523325   -0.000297442   -0.000075234
     55        1           0.000197130    0.000071646   -0.000076090
     56        1          -0.000000423   -0.000151401    0.000199269
     57        6          -0.002013547    0.000654219   -0.005306823
     58        8           0.005893853    0.001242968    0.009383138
     59        7          -0.001598789    0.000998321   -0.002685276
     60        1           0.000636843   -0.001327466    0.002743316
     61        1          -0.000157216   -0.000128793   -0.000241125
     62       30          -0.002060100   -0.001223736   -0.006413535
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009383138 RMS     0.001344578

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.009855862 RMS     0.000766392
 Search for a local minimum.
 Step number  46 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   45   46
 DE= -5.46D-04 DEPred=-4.97D-04 R= 1.10D+00
 TightC=F SS=  1.41D+00  RLast= 4.93D-01 DXNew= 4.2426D+00 1.4777D+00
 Trust test= 1.10D+00 RLast= 4.93D-01 DXMaxT set to 2.52D+00
 ITU=  1  1  1  1  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00000   0.00083   0.00242   0.00252   0.00268
     Eigenvalues ---    0.00314   0.00353   0.00391   0.00454   0.00556
     Eigenvalues ---    0.00779   0.00849   0.01059   0.01295   0.01358
     Eigenvalues ---    0.01613   0.01732   0.01855   0.01979   0.02215
     Eigenvalues ---    0.02311   0.02341   0.02353   0.02424   0.02506
     Eigenvalues ---    0.02562   0.02660   0.02715   0.02851   0.03074
     Eigenvalues ---    0.03136   0.03341   0.03382   0.03538   0.03811
     Eigenvalues ---    0.04028   0.04293   0.04363   0.04486   0.04653
     Eigenvalues ---    0.04733   0.04823   0.05055   0.05256   0.05312
     Eigenvalues ---    0.05420   0.05453   0.05471   0.05481   0.05518
     Eigenvalues ---    0.05553   0.05583   0.05615   0.05654   0.05815
     Eigenvalues ---    0.06086   0.07585   0.08483   0.08516   0.08674
     Eigenvalues ---    0.08923   0.09342   0.09386   0.09613   0.09857
     Eigenvalues ---    0.10318   0.11447   0.12098   0.12159   0.12471
     Eigenvalues ---    0.12639   0.12803   0.12883   0.13465   0.13807
     Eigenvalues ---    0.14930   0.15213   0.15694   0.15842   0.15939
     Eigenvalues ---    0.15981   0.15993   0.15995   0.15996   0.15999
     Eigenvalues ---    0.15999   0.16003   0.16008   0.16010   0.16024
     Eigenvalues ---    0.16045   0.16067   0.16115   0.16179   0.16315
     Eigenvalues ---    0.16663   0.16886   0.17367   0.19468   0.19554
     Eigenvalues ---    0.20278   0.21842   0.22155   0.22529   0.22852
     Eigenvalues ---    0.22917   0.23779   0.23808   0.24135   0.24419
     Eigenvalues ---    0.24488   0.25184   0.25496   0.27537   0.28143
     Eigenvalues ---    0.28444   0.28543   0.28591   0.29090   0.29603
     Eigenvalues ---    0.29666   0.31064   0.32498   0.32700   0.33652
     Eigenvalues ---    0.36803   0.36847   0.36917   0.37101   0.37166
     Eigenvalues ---    0.37199   0.37213   0.37221   0.37225   0.37227
     Eigenvalues ---    0.37227   0.37229   0.37229   0.37230   0.37230
     Eigenvalues ---    0.37231   0.37232   0.37233   0.37235   0.37242
     Eigenvalues ---    0.37249   0.37254   0.37275   0.37277   0.37322
     Eigenvalues ---    0.37561   0.37675   0.39817   0.40992   0.43243
     Eigenvalues ---    0.43836   0.46060   0.46778   0.47235   0.47682
     Eigenvalues ---    0.47694   0.47722   0.49929   0.50555   0.51129
     Eigenvalues ---    0.58517   0.59577   0.59869   0.61283   0.67333
     Eigenvalues ---    0.70575   0.76294   1.01698  13.535441000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   4.20D-06 Eigenvector:
                         D155      D153      D148      D154      D147
   1                    0.44889   0.44860  -0.44789   0.44764  -0.44181
                         D115       R14      D141       D29      D116
   1                   -0.01254  -0.01202  -0.00872   0.00794  -0.00768
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    46   45
 RFO step:  Lambda=-1.28412655D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.43874   -0.43874
 Iteration  1 RMS(Cart)=  0.03617948 RMS(Int)=  0.01616083
 Iteration  2 RMS(Cart)=  0.01205297 RMS(Int)=  0.00041058
 Iteration  3 RMS(Cart)=  0.00021007 RMS(Int)=  0.00040384
 New curvilinear step failed, DQL= 2.60D-05 SP=-3.42D-03.
 ITry= 1 IFail=1 DXMaxC= 1.92D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03391262 RMS(Int)=  0.01241921
 Iteration  2 RMS(Cart)=  0.01012101 RMS(Int)=  0.00036505
 Iteration  3 RMS(Cart)=  0.00011773 RMS(Int)=  0.00036270
 New curvilinear step failed, DQL= 1.73D-05 SP=-2.41D-03.
 ITry= 2 IFail=1 DXMaxC= 1.81D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03170003 RMS(Int)=  0.00869384
 Iteration  2 RMS(Cart)=  0.00829185 RMS(Int)=  0.00032527
 Iteration  3 RMS(Cart)=  0.00005470 RMS(Int)=  0.00032467
 New curvilinear step failed, DQL= 2.90D-07 SP=-5.99D-02.
 ITry= 3 IFail=1 DXMaxC= 1.70D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02969776 RMS(Int)=  0.00544033
 Iteration  2 RMS(Cart)=  0.00552723 RMS(Int)=  0.00029098
 Iteration  3 RMS(Cart)=  0.00004467 RMS(Int)=  0.00028976
 New curvilinear step failed, DQL= 1.66D-05 SP=-1.48D-04.
 ITry= 4 IFail=1 DXMaxC= 1.58D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02821135 RMS(Int)=  0.00418978
 Iteration  2 RMS(Cart)=  0.00344057 RMS(Int)=  0.00026041
 Iteration  3 RMS(Cart)=  0.00006663 RMS(Int)=  0.00025792
 Iteration  4 RMS(Cart)=  0.00000251 RMS(Int)=  0.00025793
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00025793
 ITry= 5 IFail=0 DXMaxC= 1.47D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440  -0.00014   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106  -0.00016   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735   0.00009   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00054   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114   0.00057   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690   0.00022   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00037   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00045   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561  -0.00008   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00046   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00049   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750   0.00002   0.00000   0.00000   0.00000   6.28750
    R1        2.92213  -0.00026  -0.00003  -0.00017  -0.00032   2.92180
    R2        2.07481   0.00013  -0.00062   0.00013  -0.00056   2.07426
    R3        2.07589  -0.00032   0.00006  -0.00038  -0.00002   2.07587
    R4        2.07581  -0.00013   0.00026  -0.00031   0.00005   2.07586
    R5        2.92671  -0.00033   0.00052   0.00099   0.00097   2.92767
    R6        2.07639   0.00005  -0.00003  -0.00014  -0.00012   2.07627
    R7        2.07426   0.00014   0.00069   0.00015   0.00078   2.07503
    R8        2.88245   0.00001  -0.00033   0.00104   0.00024   2.88269
    R9        2.07122  -0.00022  -0.00017  -0.00061  -0.00054   2.07068
   R10        2.07811   0.00011  -0.00005  -0.00021  -0.00018   2.07793
   R11        2.50152   0.00282  -0.00538   0.00016  -0.00486   2.49666
   R12        2.41540  -0.00367   0.00151  -0.00242   0.00015   2.41555
   R13        2.34112  -0.00110   0.00694  -0.00141   0.00639   2.34752
   R14        5.94229   0.00079   0.10878   0.20739   0.23263   6.17492
   R15        2.93072  -0.00034   0.00026  -0.00101  -0.00018   2.93054
   R16        2.07213  -0.00015   0.00009   0.00005   0.00026   2.07239
   R17        2.07089   0.00008  -0.00002   0.00011  -0.00007   2.07082
   R18        2.07417   0.00043   0.00016   0.00044   0.00031   2.07448
   R19        2.83461   0.00001  -0.00025   0.00034   0.00008   2.83468
   R20        2.06918  -0.00005   0.00017  -0.00023   0.00003   2.06921
   R21        2.07635   0.00033  -0.00007   0.00052   0.00025   2.07660
   R22        2.61561  -0.00017   0.00039   0.00045   0.00089   2.61650
   R23        2.65286   0.00022  -0.00012   0.00002  -0.00017   2.65268
   R24        2.65943  -0.00005  -0.00010  -0.00043  -0.00023   2.65920
   R25        2.04256  -0.00008  -0.00009  -0.00012  -0.00016   2.04240
   R26        2.58135   0.00061   0.00009   0.00087   0.00054   2.58188
   R27        1.91317  -0.00008   0.00007  -0.00004   0.00005   1.91321
   R28        2.53952   0.00016   0.00005   0.00013   0.00015   2.53967
   R29        2.03536  -0.00002   0.00016  -0.00004   0.00013   2.03549
   R30        3.89100   0.00020  -0.00316  -0.00014  -0.00305   3.88795
   R31        2.93545  -0.00024   0.00127   0.00034   0.00144   2.93689
   R32        2.07313  -0.00013   0.00011  -0.00013   0.00000   2.07313
   R33        2.07247   0.00009   0.00011   0.00022   0.00026   2.07273
   R34        2.07100  -0.00009   0.00007   0.00003   0.00012   2.07112
   R35        2.84900  -0.00079   0.00009  -0.00047  -0.00023   2.84878
   R36        2.07360   0.00001   0.00002  -0.00041  -0.00022   2.07338
   R37        2.07408   0.00033  -0.00027   0.00053   0.00004   2.07412
   R38        2.61863  -0.00039   0.00073   0.00057   0.00109   2.61973
   R39        2.65018   0.00013  -0.00028  -0.00058  -0.00065   2.64953
   R40        2.65373  -0.00028   0.00015   0.00022   0.00028   2.65401
   R41        2.03790  -0.00007   0.00008   0.00008   0.00013   2.03803
   R42        2.59070   0.00008   0.00025   0.00020   0.00034   2.59105
   R43        1.91475   0.00000   0.00011   0.00009   0.00016   1.91491
   R44        2.53715   0.00018   0.00040   0.00017   0.00050   2.53765
   R45        2.03751   0.00004  -0.00004  -0.00006  -0.00008   2.03743
   R46        3.91475  -0.00037  -0.00056   0.00241   0.00087   3.91561
   R47        1.84254  -0.00068   0.00060  -0.00734  -0.00331   1.83924
   R48        2.24641   0.00052  -0.00463  -0.00463  -0.00719   2.23922
   R49        3.72017  -0.00122   0.00911  -0.00518   0.00611   3.72628
   R50        2.06680   0.00026   0.00006   0.00000   0.00017   2.06697
   R51        2.07650  -0.00010   0.00017  -0.00019  -0.00008   2.07642
   R52        2.07327  -0.00023   0.00011  -0.00041  -0.00015   2.07311
   R53        2.91723  -0.00043  -0.00008   0.00037   0.00021   2.91745
   R54        2.07211   0.00086   0.00025   0.00069   0.00066   2.07278
   R55        2.07770  -0.00042  -0.00008  -0.00072  -0.00052   2.07718
   R56        2.94599   0.00007   0.00017  -0.00027   0.00002   2.94601
   R57        2.07363  -0.00018   0.00016  -0.00008   0.00011   2.07374
   R58        2.07148   0.00005  -0.00014  -0.00012  -0.00021   2.07127
   R59        2.86483   0.00012  -0.00051   0.00014  -0.00031   2.86452
   R60        2.43093  -0.00153   0.00189   0.00005   0.00207   2.43300
   R61        2.53059   0.00115  -0.00252   0.00286  -0.00081   2.52978
   R62        3.71268  -0.00104  -0.00349  -0.00422  -0.00587   3.70681
   R63        1.98172  -0.00310   0.00385  -0.00101   0.00325   1.98497
   R64        1.91328   0.00006   0.00019  -0.00001   0.00019   1.91346
    A1        1.93554   0.00004   0.00100  -0.00034   0.00087   1.93641
    A2        1.93515  -0.00001  -0.00128   0.00048  -0.00101   1.93414
    A3        1.94043  -0.00010   0.00056  -0.00083   0.00014   1.94057
    A4        1.88076  -0.00004   0.00027   0.00017   0.00029   1.88105
    A5        1.88817   0.00003  -0.00023   0.00014  -0.00012   1.88805
    A6        1.88156   0.00007  -0.00035   0.00043  -0.00017   1.88139
    A7        1.98753  -0.00045   0.00248  -0.00005   0.00217   1.98970
    A8        1.90502   0.00000   0.00018  -0.00031   0.00009   1.90510
    A9        1.92121   0.00019  -0.00031  -0.00026  -0.00039   1.92082
   A10        1.88356   0.00030  -0.00181   0.00144  -0.00087   1.88269
   A11        1.89693   0.00007  -0.00003  -0.00051  -0.00027   1.89666
   A12        1.86537  -0.00009  -0.00072  -0.00030  -0.00093   1.86443
   A13        2.00096  -0.00059  -0.00021  -0.00282  -0.00201   1.99894
   A14        1.93773  -0.00003   0.00017  -0.00181  -0.00091   1.93682
   A15        1.89831   0.00033  -0.00302   0.00068  -0.00256   1.89575
   A16        1.88090   0.00029   0.00077   0.00020   0.00092   1.88182
   A17        1.86686   0.00008   0.00041   0.00223   0.00177   1.86863
   A18        1.87389  -0.00006   0.00209   0.00197   0.00326   1.87714
   A19        2.03326  -0.00070   0.00121  -0.00132   0.00049   2.03376
   A20        2.11180   0.00019  -0.00240  -0.00054  -0.00278   2.10902
   A21        2.13798   0.00051   0.00120   0.00193   0.00234   2.14032
   A22        2.02692   0.00010   0.00728   0.01721   0.01775   2.04467
   A23        1.59326  -0.00030  -0.01273  -0.02902  -0.03130   1.56196
   A24        1.93533  -0.00008  -0.00002   0.00016  -0.00006   1.93528
   A25        1.92709  -0.00010   0.00011  -0.00056  -0.00021   1.92688
   A26        1.95229  -0.00005   0.00025  -0.00057  -0.00009   1.95220
   A27        1.88620   0.00011   0.00002   0.00054   0.00033   1.88653
   A28        1.88368   0.00013  -0.00037   0.00081   0.00010   1.88378
   A29        1.87679  -0.00001   0.00000  -0.00034  -0.00005   1.87674
   A30        1.94931   0.00005  -0.00009   0.00048   0.00043   1.94974
   A31        1.91648  -0.00012   0.00040  -0.00002   0.00043   1.91691
   A32        1.91586   0.00002  -0.00002  -0.00134  -0.00102   1.91484
   A33        1.89143   0.00002   0.00018   0.00055   0.00044   1.89187
   A34        1.92827   0.00003  -0.00070   0.00006  -0.00073   1.92754
   A35        1.86021  -0.00001   0.00027   0.00029   0.00047   1.86068
   A36        2.30908  -0.00019   0.00013   0.00090   0.00091   2.30999
   A37        2.13618   0.00024  -0.00002  -0.00049  -0.00055   2.13564
   A38        1.83581  -0.00005  -0.00005   0.00003  -0.00006   1.83575
   A39        1.90564   0.00033  -0.00026   0.00042  -0.00006   1.90558
   A40        2.25776  -0.00006   0.00004   0.00143   0.00092   2.25869
   A41        2.11854  -0.00025   0.00013  -0.00157  -0.00079   2.11775
   A42        1.90273  -0.00013   0.00033  -0.00055   0.00004   1.90276
   A43        2.18779   0.00001  -0.00010   0.00005  -0.00009   2.18770
   A44        2.19262   0.00012  -0.00025   0.00055   0.00006   2.19268
   A45        1.91297  -0.00004  -0.00044   0.00047  -0.00006   1.91291
   A46        2.16829   0.00008   0.00026   0.00004   0.00022   2.16851
   A47        2.20179  -0.00003   0.00013  -0.00054  -0.00026   2.20153
   A48        1.86760  -0.00011   0.00049  -0.00039   0.00016   1.86776
   A49        2.16887   0.00001   0.00279   0.00368   0.00551   2.17438
   A50        2.24445   0.00011  -0.00280  -0.00343  -0.00535   2.23910
   A51        1.94011  -0.00008   0.00036  -0.00043   0.00013   1.94024
   A52        1.93571   0.00034  -0.00132   0.00080  -0.00084   1.93487
   A53        1.92335  -0.00011   0.00017  -0.00103  -0.00046   1.92289
   A54        1.89733  -0.00015   0.00048  -0.00054   0.00016   1.89749
   A55        1.88571   0.00007   0.00018   0.00039   0.00041   1.88612
   A56        1.87985  -0.00008   0.00017   0.00086   0.00065   1.88050
   A57        1.95789  -0.00049  -0.00043   0.00047  -0.00022   1.95767
   A58        1.90577   0.00001  -0.00014  -0.00018  -0.00021   1.90556
   A59        1.90979   0.00040   0.00006   0.00005   0.00009   1.90988
   A60        1.91467   0.00011  -0.00031  -0.00108  -0.00094   1.91373
   A61        1.91531   0.00011   0.00035   0.00076   0.00082   1.91613
   A62        1.85769  -0.00011   0.00053  -0.00004   0.00050   1.85818
   A63        2.28897  -0.00061  -0.00148   0.00073  -0.00105   2.28792
   A64        2.16689   0.00045   0.00105  -0.00095   0.00041   2.16730
   A65        1.82575   0.00015   0.00014   0.00001   0.00016   1.82590
   A66        1.91700   0.00000  -0.00009   0.00012  -0.00004   1.91695
   A67        2.23934   0.00014  -0.00026   0.00037  -0.00004   2.23931
   A68        2.12676  -0.00014   0.00031  -0.00054  -0.00001   2.12675
   A69        1.90714  -0.00011  -0.00002   0.00002  -0.00001   1.90712
   A70        2.18735   0.00004   0.00026  -0.00012   0.00019   2.18754
   A71        2.18870   0.00007  -0.00024   0.00010  -0.00018   2.18852
   A72        1.91151  -0.00019   0.00015   0.00030   0.00034   1.91185
   A73        2.17236   0.00012  -0.00051  -0.00024  -0.00066   2.17169
   A74        2.19912   0.00007   0.00038   0.00000   0.00037   2.19950
   A75        1.86320   0.00016  -0.00013  -0.00038  -0.00036   1.86285
   A76        2.14775  -0.00103  -0.00085  -0.00227  -0.00216   2.14559
   A77        2.23547   0.00089   0.00010   0.00104   0.00064   2.23611
   A78        1.91541  -0.00117   0.01667   0.02375   0.03034   1.94575
   A79        2.17990   0.00003   0.01557   0.02378   0.02901   2.20892
   A80        1.84281   0.00169  -0.00719  -0.00100  -0.00968   1.83312
   A81        1.49062   0.00108  -0.04021  -0.06241  -0.07692   1.41371
   A82        3.02242  -0.00054   0.00213   0.00833   0.00651   3.02894
   A83        1.88804  -0.00002  -0.00029   0.00027  -0.00010   1.88793
   A84        1.87881   0.00010   0.00004   0.00029   0.00014   1.87896
   A85        1.95537  -0.00017   0.00034  -0.00122  -0.00048   1.95489
   A86        1.87501  -0.00001  -0.00012  -0.00008  -0.00007   1.87494
   A87        1.93737   0.00011  -0.00031   0.00004  -0.00023   1.93714
   A88        1.92632  -0.00002   0.00032   0.00074   0.00075   1.92708
   A89        1.91272   0.00030  -0.00020   0.00139   0.00054   1.91325
   A90        1.91770  -0.00028   0.00027  -0.00079  -0.00011   1.91759
   A91        1.98782  -0.00018   0.00091  -0.00487  -0.00202   1.98580
   A92        1.86838  -0.00013   0.00034  -0.00051   0.00003   1.86841
   A93        1.87492   0.00023  -0.00086   0.00316   0.00104   1.87596
   A94        1.89819   0.00008  -0.00051   0.00194   0.00065   1.89884
   A95        1.91332   0.00107  -0.00085  -0.00081  -0.00151   1.91181
   A96        1.91447  -0.00052   0.00013   0.00148   0.00100   1.91548
   A97        1.93212  -0.00100   0.00118  -0.00058   0.00119   1.93331
   A98        1.88833  -0.00023   0.00111  -0.00076   0.00071   1.88904
   A99        1.92418   0.00000  -0.00005  -0.00128  -0.00086   1.92332
   A100       1.89074   0.00069  -0.00153   0.00199  -0.00051   1.89024
   A101       2.10534  -0.00165  -0.00136   0.00182  -0.00014   2.10520
   A102       2.09115   0.00043   0.00154  -0.00137   0.00064   2.09179
   A103       2.08535   0.00120  -0.00035  -0.00066  -0.00082   2.08453
   A104       3.11173  -0.00986  -0.00285  -0.00423  -0.00551   3.10623
   A105       2.07575   0.00020  -0.00293   0.00239  -0.00151   2.07424
   A106       2.10229   0.00020  -0.00133   0.00141  -0.00049   2.10180
   A107       2.08991  -0.00037   0.00329  -0.00158   0.00233   2.09224
   A108       1.75553   0.00099   0.00374   0.00006   0.00347   1.75900
   A109       1.83730  -0.00003   0.00000  -0.00392  -0.00212   1.83518
   A110       2.03212  -0.00206  -0.00622  -0.00265  -0.00759   2.02452
   A111       2.06827   0.00026  -0.00122   0.00223  -0.00007   2.06820
   A112       1.97266  -0.00119  -0.00661  -0.00700  -0.01088   1.96178
   A113       1.80492   0.00182   0.00957   0.01067   0.01607   1.82099
    D1       -1.00665  -0.00006   0.01011   0.01395   0.01841  -0.98824
    D2        1.09923   0.00002   0.00958   0.01554   0.01881   1.11804
    D3        3.14143   0.00002   0.00863   0.01485   0.01751  -3.12425
    D4       -3.09535  -0.00003   0.00995   0.01365   0.01814  -3.07721
    D5       -0.98946   0.00005   0.00941   0.01524   0.01853  -0.97093
    D6        1.05274   0.00005   0.00846   0.01455   0.01723   1.06997
    D7        1.09490  -0.00005   0.01088   0.01334   0.01894   1.11384
    D8       -3.08240   0.00003   0.01034   0.01493   0.01933  -3.06307
    D9       -1.04021   0.00003   0.00939   0.01424   0.01803  -1.02217
   D10       -1.14833  -0.00001  -0.00275   0.02268   0.01088  -1.13745
   D11        0.98819  -0.00009  -0.00175   0.01941   0.00990   0.99808
   D12        3.04633   0.00002  -0.00095   0.02118   0.01177   3.05810
   D13        3.01700   0.00007  -0.00330   0.02208   0.00999   3.02699
   D14       -1.12967  -0.00001  -0.00229   0.01881   0.00900  -1.12066
   D15        0.92848   0.00010  -0.00149   0.02058   0.01087   0.93936
   D16        1.00007  -0.00002  -0.00147   0.02193   0.01169   1.01176
   D17        3.13658  -0.00009  -0.00046   0.01866   0.01070  -3.13590
   D18       -1.08845   0.00001   0.00033   0.02043   0.01257  -1.07588
   D19       -0.83019  -0.00020  -0.01500  -0.02767  -0.03166  -0.86185
   D20        2.32856  -0.00022  -0.01565  -0.03203  -0.03490   2.29366
   D21       -2.99719   0.00003  -0.01568  -0.02350  -0.02979  -3.02697
   D22        0.16156   0.00001  -0.01632  -0.02786  -0.03303   0.12853
   D23        1.27578  -0.00008  -0.01867  -0.02698  -0.03490   1.24088
   D24       -1.84866  -0.00010  -0.01932  -0.03134  -0.03814  -1.88680
   D25       -3.08273   0.00026   0.00675   0.01059   0.01396  -3.06877
   D26        0.04142   0.00027   0.00736   0.01499   0.01721   0.05864
   D27        2.93002   0.00012  -0.00928  -0.01033  -0.01478   2.91524
   D28       -0.19337   0.00012  -0.00996  -0.01492  -0.01820  -0.21157
   D29       -1.04402  -0.00064  -0.04310  -0.12956  -0.11932  -1.16334
   D30        0.71195   0.00013   0.02504   0.03703   0.04792   0.75987
   D31       -1.05304   0.00009   0.01095   0.01571   0.02033  -1.03270
   D32        1.04567   0.00006   0.01138   0.01670   0.02145   1.06713
   D33        3.08523   0.00000   0.01193   0.01625   0.02168   3.10692
   D34        3.14003   0.00007   0.01087   0.01530   0.02010  -3.12306
   D35       -1.04445   0.00004   0.01130   0.01628   0.02122  -1.02323
   D36        0.99511  -0.00002   0.01185   0.01584   0.02145   1.01656
   D37        1.05068   0.00017   0.01063   0.01647   0.02036   1.07103
   D38       -3.13380   0.00015   0.01106   0.01746   0.02148  -3.11232
   D39       -1.09424   0.00008   0.01161   0.01701   0.02171  -1.07253
   D40        1.93448  -0.00006   0.00433   0.01363   0.01270   1.94718
   D41       -1.12629  -0.00006   0.00322   0.00527   0.00654  -1.11975
   D42       -0.17884   0.00004   0.00377   0.01299   0.01161  -0.16724
   D43        3.04357   0.00004   0.00267   0.00463   0.00545   3.04902
   D44       -2.21087   0.00002   0.00373   0.01228   0.01118  -2.19969
   D45        1.01154   0.00002   0.00263   0.00393   0.00502   1.01657
   D46       -3.06610   0.00025  -0.00595  -0.00024  -0.00619  -3.07229
   D47        0.12938  -0.00014  -0.00412  -0.00617  -0.00782   0.12156
   D48        0.00480   0.00026  -0.00498   0.00704  -0.00082   0.00397
   D49       -3.08291  -0.00013  -0.00315   0.00111  -0.00245  -3.08536
   D50        3.08025  -0.00022   0.00376  -0.00090   0.00329   3.08354
   D51       -0.07185   0.00003   0.00095   0.00442   0.00364  -0.06821
   D52        0.00057  -0.00021   0.00290  -0.00734  -0.00148  -0.00091
   D53        3.13165   0.00004   0.00010  -0.00202  -0.00112   3.13053
   D54       -0.00849  -0.00023   0.00531  -0.00425   0.00284  -0.00565
   D55       -3.08313  -0.00051  -0.00084  -0.00201  -0.00193  -3.08505
   D56        3.08430   0.00014   0.00364   0.00122   0.00438   3.08868
   D57        0.00967  -0.00015  -0.00250   0.00346  -0.00039   0.00928
   D58       -0.00600   0.00007   0.00035   0.00496   0.00335  -0.00265
   D59        3.11867   0.00025  -0.00397   0.00312  -0.00215   3.11652
   D60       -3.13704  -0.00017   0.00316  -0.00037   0.00299  -3.13405
   D61       -0.01237   0.00000  -0.00116  -0.00222  -0.00251  -0.01488
   D62        0.00881   0.00009  -0.00342  -0.00048  -0.00377   0.00504
   D63        3.07959   0.00038   0.00344  -0.00248   0.00180   3.08139
   D64       -3.11545  -0.00009   0.00100   0.00141   0.00185  -3.11360
   D65       -0.04467   0.00020   0.00786  -0.00059   0.00742  -0.03725
   D66        2.90752   0.00103   0.00494  -0.00548   0.00156   2.90908
   D67        0.74926   0.00030   0.00461  -0.00640   0.00094   0.75020
   D68       -1.23770  -0.00085  -0.00400  -0.01555  -0.01348  -1.25118
   D69       -0.15211   0.00069  -0.00282  -0.00295  -0.00461  -0.15672
   D70       -2.31037  -0.00003  -0.00316  -0.00386  -0.00523  -2.31560
   D71        1.98586  -0.00119  -0.01177  -0.01302  -0.01965   1.96621
   D72       -1.04061  -0.00013   0.01330  -0.00253   0.01179  -1.02882
   D73        3.11624   0.00005   0.01408  -0.00134   0.01327   3.12951
   D74        1.08935  -0.00005   0.01349  -0.00121   0.01274   1.10209
   D75        1.07244  -0.00015   0.01325  -0.00296   0.01151   1.08394
   D76       -1.05390   0.00004   0.01403  -0.00178   0.01299  -1.04091
   D77       -3.08079  -0.00006   0.01344  -0.00165   0.01246  -3.06833
   D78       -3.13074  -0.00010   0.01273  -0.00205   0.01149  -3.11926
   D79        1.02611   0.00009   0.01351  -0.00087   0.01297   1.03908
   D80       -1.00079  -0.00001   0.01292  -0.00074   0.01244  -0.98834
   D81       -0.98264   0.00034  -0.02439  -0.05080  -0.05490  -1.03754
   D82        2.08899   0.00034  -0.03162  -0.05546  -0.06493   2.02407
   D83        1.13861   0.00009  -0.02508  -0.05147  -0.05597   1.08264
   D84       -2.07294   0.00010  -0.03231  -0.05612  -0.06600  -2.13894
   D85       -3.10945   0.00009  -0.02441  -0.05171  -0.05544   3.11830
   D86       -0.03782   0.00009  -0.03164  -0.05637  -0.06547  -0.10328
   D87        3.06415   0.00026  -0.00343  -0.00114  -0.00412   3.06003
   D88       -0.09162  -0.00001  -0.00678  -0.00528  -0.00995  -0.10156
   D89       -0.01763   0.00024   0.00272   0.00288   0.00444  -0.01320
   D90        3.10979  -0.00004  -0.00063  -0.00127  -0.00139   3.10840
   D91       -3.07585  -0.00020   0.00278   0.00334   0.00482  -3.07102
   D92        0.06600  -0.00003   0.00549   0.00482   0.00841   0.07441
   D93        0.01133  -0.00023  -0.00290  -0.00025  -0.00304   0.00829
   D94       -3.13001  -0.00006  -0.00018   0.00123   0.00055  -3.12946
   D95        0.01769  -0.00016  -0.00158  -0.00450  -0.00427   0.01342
   D96       -2.85652  -0.00041   0.00153   0.00094   0.00211  -2.85441
   D97       -3.11081   0.00009   0.00153  -0.00068   0.00111  -3.10969
   D98        0.29816  -0.00016   0.00463   0.00475   0.00750   0.30566
   D99       -0.00071   0.00014   0.00205  -0.00259   0.00049  -0.00022
   D100       3.12064   0.00008   0.00269   0.00067   0.00308   3.12372
   D101       3.14063  -0.00004  -0.00067  -0.00407  -0.00310   3.13753
   D102      -0.02121  -0.00009  -0.00003  -0.00081  -0.00051  -0.02171
   D103      -0.01019   0.00002  -0.00031   0.00428   0.00226  -0.00793
   D104       2.84623  -0.00012  -0.00381  -0.00221  -0.00514   2.84108
   D105      -3.13115   0.00007  -0.00095   0.00096  -0.00037  -3.13152
   D106      -0.27473  -0.00007  -0.00445  -0.00553  -0.00777  -0.28250
   D107       0.96232  -0.00037   0.00005   0.01061   0.00644   0.96876
   D108       2.95157   0.00038   0.00205   0.00685   0.00617   2.95773
   D109      -1.21675   0.00209   0.00863   0.01744   0.01896  -1.19779
   D110      -1.85206  -0.00046   0.00394   0.01766   0.01457  -1.83749
   D111       0.13719   0.00029   0.00594   0.01390   0.01429   0.15148
   D112       2.25206   0.00200   0.01252   0.02449   0.02709   2.27915
   D113      -0.59603   0.00012  -0.01589  -0.01691  -0.02526  -0.62129
   D114       1.61631   0.00145   0.00494   0.03163   0.02620   1.64251
   D115       1.82382   0.00012   0.08220   0.18732   0.19513   2.01895
   D116      -0.56704  -0.00039   0.05509   0.13776   0.13867  -0.42837
   D117       3.10125   0.00076  -0.03895  -0.07201  -0.08248   3.01877
   D118       1.15691  -0.00058  -0.04300  -0.07051  -0.08530   1.07161
   D119      -1.04134  -0.00072  -0.04145  -0.07173  -0.08437  -1.12571
   D120      -0.93958   0.00089  -0.00855  -0.01532  -0.01815  -0.95773
   D121      -2.88392  -0.00046  -0.01260  -0.01382  -0.02097  -2.90489
   D122       1.20102  -0.00059  -0.01105  -0.01504  -0.02004   1.18097
   D123       3.10477  -0.00015   0.00522   0.00686   0.00931   3.11408
   D124       1.05643   0.00000   0.00477   0.00713   0.00901   1.06544
   D125      -1.07787   0.00024   0.00459   0.00864   0.00967  -1.06820
   D126      -1.06560  -0.00020   0.00487   0.00639   0.00868  -1.05692
   D127      -3.11395  -0.00006   0.00442   0.00666   0.00839  -3.10556
   D128       1.03494   0.00018   0.00424   0.00818   0.00905   1.04399
   D129       1.01136  -0.00015   0.00473   0.00679   0.00893   1.02029
   D130      -1.03699  -0.00001   0.00428   0.00706   0.00863  -1.02835
   D131       3.11190   0.00024   0.00410   0.00858   0.00929   3.12119
   D132      -1.04659  -0.00047   0.00396   0.00365   0.00626  -1.04033
   D133      -3.11768  -0.00051   0.00304   0.00417   0.00571  -3.11197
   D134       1.07991  -0.00041   0.00411   0.00113   0.00495   1.08486
   D135       1.07504  -0.00003   0.00368   0.00454   0.00639   1.08143
   D136      -0.99605  -0.00008   0.00276   0.00506   0.00584  -0.99021
   D137      -3.08164   0.00002   0.00384   0.00202   0.00508  -3.07656
   D138       3.09159  -0.00003   0.00337   0.00659   0.00731   3.09890
   D139       1.02051  -0.00008   0.00244   0.00711   0.00676   1.02726
   D140      -1.06509   0.00002   0.00352   0.00407   0.00600  -1.05909
   D141       1.28932  -0.00143   0.00459  -0.00081   0.00429   1.29361
   D142      -1.79628  -0.00099   0.00844   0.00361   0.01067  -1.78561
   D143      -2.87375  -0.00075   0.00428  -0.00306   0.00260  -2.87115
   D144       0.32384  -0.00031   0.00813   0.00135   0.00898   0.33282
   D145      -0.81049  -0.00062   0.00469  -0.00353   0.00266  -0.80783
   D146       2.38710  -0.00018   0.00854   0.00089   0.00904   2.39614
   D147       2.93039  -0.00086   0.01772   0.26075   0.17398   3.10438
   D148      -0.26701  -0.00132   0.01393   0.25632   0.16768  -0.09933
   D149       2.90980  -0.00021  -0.00475  -0.00083  -0.00519   2.90461
   D150      -0.04471  -0.00036   0.00102  -0.01417  -0.00742  -0.05213
   D151      -0.17644   0.00032  -0.00092   0.00345   0.00109  -0.17535
   D152      -3.13095   0.00017   0.00486  -0.00989  -0.00114  -3.13209
   D153       2.18536  -0.00040  -0.01794  -0.26230  -0.17532   2.01005
   D154      -2.07793  -0.00144  -0.02259  -0.26941  -0.18416  -2.26209
   D155       0.18013  -0.00054  -0.02128  -0.26323  -0.17950   0.00063
         Item               Value     Threshold  Converged?
 Maximum Force            0.009779     0.000450     NO 
 RMS     Force            0.000777     0.000300     NO 
 Maximum Displacement     0.146577     0.001800     NO 
 RMS     Displacement     0.027847     0.001200     NO 
 Predicted change in Energy=-2.640180D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.252292    0.810305    1.008819
      2          6           0       -4.769825    1.096828   -0.419692
      3          6           0       -4.774661   -0.142986   -1.348692
      4          6           0       -3.391358   -0.702938   -1.664809
      5          8           0       -2.481632    0.165482   -2.069476
      6          8           0       -3.149246   -1.953055   -1.552914
      7          6           0       -1.326739    5.059145    1.607329
      8          6           0       -1.165094    4.649540    0.120384
      9          6           0       -0.328712    3.413035   -0.026826
     10          6           0       -0.632927    2.123534   -0.428991
     11          7           0        1.025069    3.373262    0.342203
     12          6           0        1.498127    2.103981    0.163749
     13          7           0        0.512967    1.316851   -0.301055
     14          6           0        5.933408    1.103156    1.411639
     15          6           0        6.009244   -0.322321    0.797140
     16          6           0        4.785210   -0.656662   -0.016823
     17          6           0        3.445779   -0.718192    0.335264
     18          7           0        4.799397   -0.897350   -1.398009
     19          6           0        3.514097   -1.081812   -1.838411
     20          7           0        2.664764   -0.971890   -0.804082
     21          1           0       -4.835758    0.011626    1.484754
     22          1           0       -4.332333    1.705807    1.639989
     23          1           0       -3.197863    0.502611    0.994785
     24          1           0       -5.798632    1.477955   -0.360718
     25          1           0       -4.165366    1.884782   -0.888194
     26          1           0       -5.374065   -0.953101   -0.918444
     27          1           0       -5.235696    0.137916   -2.306632
     28          1           0       -1.798088    4.255111    2.185276
     29          1           0       -1.955895    5.952430    1.691278
     30          1           0       -0.360730    5.289964    2.074921
     31          1           0       -2.148484    4.456088   -0.320639
     32          1           0       -0.724299    5.480830   -0.447255
     33          1           0       -1.554778    1.730417   -0.833668
     34          1           0        1.564228    4.161977    0.677236
     35          1           0        2.515618    1.804356    0.351246
     36          1           0        5.826603    1.866076    0.630567
     37          1           0        5.085753    1.185932    2.102790
     38          1           0        6.847262    1.320436    1.976306
     39          1           0        6.127893   -1.056688    1.603637
     40          1           0        6.906042   -0.402030    0.169387
     41          1           0        3.006745   -0.615561    1.314974
     42          1           0        5.629395   -0.932878   -1.978242
     43          1           0        3.242307   -1.268095   -2.864989
     44          8           0       -0.303424   -0.754904   -2.599486
     45          1           0       -0.352429   -1.528260   -3.188384
     46          1           0       -1.375221   -0.288026   -2.406192
     47          6           0       -2.534861   -1.588456    3.411639
     48          1           0       -2.941133   -1.321577    2.431794
     49          1           0       -3.081986   -2.466494    3.781848
     50          1           0       -2.745007   -0.757608    4.096503
     51          6           0       -1.017481   -1.866874    3.352446
     52          1           0       -0.646734   -2.102390    4.357530
     53          1           0       -0.485232   -0.966117    3.015423
     54          6           0       -0.632485   -3.055941    2.420645
     55          1           0       -1.123449   -3.972019    2.772765
     56          1           0        0.451636   -3.214408    2.451165
     57          6           0       -1.031075   -2.766390    0.987096
     58          8           0       -0.361557   -1.926512    0.277185
     59          7           0       -2.129904   -3.332978    0.473595
     60          1           0       -2.513650   -2.965052   -0.432334
     61          1           0       -2.672326   -3.989244    1.021657
     62         30           0        0.616878   -0.660994   -0.858087
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1736325      0.1064391      0.0888673
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2947.6525986994 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19631 LenP2D=   73602.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.64D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000627   -0.000379   -0.001495 Ang=  -0.19 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48014998     A.U. after   11 cycles
            NFock= 11  Conv=0.42D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19631 LenP2D=   73602.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000187630   -0.000239816    0.000028218
      3        6          -0.000054513    0.000565495   -0.000115887
      4        6          -0.002187758   -0.007285782    0.001121829
      5        8           0.004811304    0.004046816   -0.000008070
      6        8          -0.001874437    0.004224566   -0.000953774
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000085457   -0.000206457    0.000562722
      9        6          -0.000494122   -0.000483197    0.000087388
     10        6           0.000504028    0.000752142   -0.000339016
     11        7           0.000316869    0.000355063    0.000046398
     12        6           0.000267745   -0.000115585   -0.000370049
     13        7          -0.000708990    0.000137019    0.000465464
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000351548    0.000285081   -0.000339415
     16        6          -0.000311235    0.000289338    0.000618889
     17        6           0.000140155   -0.000633386    0.000412898
     18        7          -0.000058090   -0.000003909   -0.000270618
     19        6           0.000402915    0.000404362    0.000277430
     20        7           0.000166452    0.000072908    0.000142208
     21        1          -0.000252100   -0.000139431    0.000120455
     22        1          -0.000004230   -0.000282524   -0.000136661
     23        1          -0.000169344   -0.000065179   -0.000085304
     24        1          -0.000049993    0.000114703    0.000119175
     25        1          -0.000030497    0.000008093   -0.000016817
     26        1           0.000075213    0.000164324   -0.000032917
     27        1          -0.000022614   -0.000190712   -0.000133779
     28        1           0.000084927    0.000150372   -0.000170200
     29        1           0.000013182    0.000112756   -0.000034684
     30        1           0.000304683    0.000271313    0.000080551
     31        1           0.000023947    0.000083052    0.000099235
     32        1           0.000029429    0.000195061   -0.000238957
     33        1           0.000069947   -0.000083756    0.000092594
     34        1          -0.000171346   -0.000103203    0.000155148
     35        1          -0.000114911   -0.000040152    0.000155451
     36        1           0.000024576   -0.000070045    0.000110814
     37        1          -0.000043189    0.000278908   -0.000077127
     38        1          -0.000123520   -0.000051498   -0.000011742
     39        1           0.000085142   -0.000021822   -0.000127939
     40        1           0.000211049   -0.000167538   -0.000164336
     41        1          -0.000072564    0.000008626   -0.000162647
     42        1          -0.000044469   -0.000015916    0.000063444
     43        1          -0.000036547   -0.000008588   -0.000039670
     44        8           0.002010069    0.001766543    0.004772054
     45        1          -0.000101662    0.000443607   -0.000303164
     46        1          -0.003347801   -0.002707027   -0.002991300
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000006938   -0.000000825   -0.000223750
     49        1           0.000000074    0.000061887   -0.000103403
     50        1           0.000092617   -0.000135060   -0.000062711
     51        6           0.000312939    0.000173467   -0.000572885
     52        1           0.000276058    0.000144353    0.000630669
     53        1          -0.000149502   -0.000138311    0.000099751
     54        6          -0.000261479   -0.000560225   -0.000015509
     55        1           0.000326153    0.000018894   -0.000078254
     56        1           0.000058910   -0.000183007    0.000325061
     57        6          -0.002633552    0.001443864   -0.005672609
     58        8           0.005687924    0.000714801    0.009769255
     59        7          -0.000625511    0.000416273   -0.002052635
     60        1           0.000385104   -0.001557725    0.002981480
     61        1          -0.000178702   -0.000045546   -0.000282325
     62       30          -0.002279734   -0.001691881   -0.006980601
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009769255 RMS     0.001519686

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008845773 RMS     0.000829490
 Search for a local minimum.
 Step number  47 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   46   47
 DE= -2.95D-04 DEPred=-2.64D-04 R= 1.12D+00
 TightC=F SS=  1.41D+00  RLast= 6.01D-01 DXNew= 4.2426D+00 1.8031D+00
 Trust test= 1.12D+00 RLast= 6.01D-01 DXMaxT set to 2.52D+00
 ITU=  1  1  1  1  1  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00001   0.00060   0.00243   0.00251   0.00266
     Eigenvalues ---    0.00287   0.00353   0.00375   0.00468   0.00560
     Eigenvalues ---    0.00738   0.00863   0.01073   0.01283   0.01367
     Eigenvalues ---    0.01600   0.01728   0.01851   0.01981   0.02215
     Eigenvalues ---    0.02307   0.02339   0.02352   0.02406   0.02513
     Eigenvalues ---    0.02565   0.02665   0.02717   0.02942   0.03075
     Eigenvalues ---    0.03158   0.03321   0.03383   0.03522   0.03809
     Eigenvalues ---    0.04027   0.04319   0.04375   0.04406   0.04623
     Eigenvalues ---    0.04719   0.04800   0.05081   0.05254   0.05313
     Eigenvalues ---    0.05421   0.05454   0.05465   0.05484   0.05513
     Eigenvalues ---    0.05554   0.05586   0.05620   0.05648   0.05767
     Eigenvalues ---    0.06162   0.07572   0.08485   0.08555   0.08742
     Eigenvalues ---    0.08946   0.09339   0.09384   0.09567   0.09921
     Eigenvalues ---    0.10256   0.11488   0.12083   0.12171   0.12487
     Eigenvalues ---    0.12656   0.12805   0.12889   0.13482   0.13856
     Eigenvalues ---    0.14920   0.15283   0.15708   0.15853   0.15943
     Eigenvalues ---    0.15981   0.15993   0.15994   0.15996   0.15999
     Eigenvalues ---    0.15999   0.16002   0.16009   0.16011   0.16019
     Eigenvalues ---    0.16046   0.16060   0.16116   0.16180   0.16349
     Eigenvalues ---    0.16679   0.16971   0.17383   0.19455   0.19960
     Eigenvalues ---    0.20520   0.21873   0.22139   0.22545   0.22842
     Eigenvalues ---    0.22929   0.23792   0.23805   0.24142   0.24398
     Eigenvalues ---    0.24485   0.25175   0.25529   0.27538   0.28181
     Eigenvalues ---    0.28475   0.28545   0.28586   0.29089   0.29607
     Eigenvalues ---    0.29637   0.31182   0.32487   0.32718   0.33570
     Eigenvalues ---    0.36756   0.36851   0.36912   0.37102   0.37167
     Eigenvalues ---    0.37196   0.37213   0.37221   0.37225   0.37227
     Eigenvalues ---    0.37227   0.37229   0.37229   0.37230   0.37230
     Eigenvalues ---    0.37231   0.37232   0.37233   0.37235   0.37242
     Eigenvalues ---    0.37245   0.37254   0.37275   0.37279   0.37311
     Eigenvalues ---    0.37532   0.37665   0.39706   0.41061   0.43183
     Eigenvalues ---    0.43845   0.45843   0.46720   0.47248   0.47683
     Eigenvalues ---    0.47687   0.47708   0.49867   0.50601   0.51117
     Eigenvalues ---    0.58508   0.59570   0.59866   0.61278   0.69274
     Eigenvalues ---    0.70761   0.76385   1.14364  14.262381000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   7.18D-06 Eigenvector:
                         D148      D153      D155      D154      D147
   1                    0.44896  -0.44881  -0.44803  -0.44550   0.43998
                          R14      D115      D116       D29      D141
   1                   -0.02972  -0.02054  -0.01601   0.01286   0.01147
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    47   46   45
 RFO step:  Lambda=-2.10165134D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.49208   -0.21803   -0.27405
 Iteration  1 RMS(Cart)=  0.05852484 RMS(Int)=  0.01509795
 Iteration  2 RMS(Cart)=  0.02299706 RMS(Int)=  0.00083755
 Iteration  3 RMS(Cart)=  0.00032130 RMS(Int)=  0.00075652
 New curvilinear step failed, DQL= 2.85D-05 SP=-7.58D-03.
 ITry= 1 IFail=1 DXMaxC= 3.05D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05492106 RMS(Int)=  0.01299760
 Iteration  2 RMS(Cart)=  0.02058823 RMS(Int)=  0.00074185
 Iteration  3 RMS(Cart)=  0.00025131 RMS(Int)=  0.00069849
 New curvilinear step failed, DQL= 2.25D-05 SP=-8.19D-03.
 ITry= 2 IFail=1 DXMaxC= 2.79D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05132554 RMS(Int)=  0.01094864
 Iteration  2 RMS(Cart)=  0.01820583 RMS(Int)=  0.00066569
 Iteration  3 RMS(Cart)=  0.00019242 RMS(Int)=  0.00064441
 New curvilinear step failed, DQL= 1.75D-05 SP=-8.10D-03.
 ITry= 3 IFail=1 DXMaxC= 2.54D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04772469 RMS(Int)=  0.00899018
 Iteration  2 RMS(Cart)=  0.01584921 RMS(Int)=  0.00060465
 Iteration  3 RMS(Cart)=  0.00014797 RMS(Int)=  0.00059422
 New curvilinear step failed, DQL= 1.28D-05 SP=-8.23D-03.
 ITry= 4 IFail=1 DXMaxC= 2.28D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04356513 RMS(Int)=  0.00719368
 Iteration  2 RMS(Cart)=  0.01309356 RMS(Int)=  0.00055402
 Iteration  3 RMS(Cart)=  0.00011259 RMS(Int)=  0.00054786
 New curvilinear step failed, DQL= 1.78D-05 SP=-4.08D-03.
 ITry= 5 IFail=1 DXMaxC= 2.02D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03923529 RMS(Int)=  0.00572057
 Iteration  2 RMS(Cart)=  0.01015237 RMS(Int)=  0.00050936
 Iteration  3 RMS(Cart)=  0.00007500 RMS(Int)=  0.00050526
 New curvilinear step failed, DQL= 2.20D-05 SP=-1.70D-03.
 ITry= 6 IFail=1 DXMaxC= 1.84D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03564448 RMS(Int)=  0.00436410
 Iteration  2 RMS(Cart)=  0.00765470 RMS(Int)=  0.00046875
 Iteration  3 RMS(Cart)=  0.00005168 RMS(Int)=  0.00046632
 New curvilinear step failed, DQL= 2.38D-05 SP=-4.68D-04.
 ITry= 7 IFail=1 DXMaxC= 1.72D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03217115 RMS(Int)=  0.00311936
 Iteration  2 RMS(Cart)=  0.00522195 RMS(Int)=  0.00043193
 Iteration  3 RMS(Cart)=  0.00003662 RMS(Int)=  0.00043095
 Iteration  4 RMS(Cart)=  0.00000189 RMS(Int)=  0.00043095
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00043095
 ITry= 8 IFail=0 DXMaxC= 1.59D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440  -0.00056   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106  -0.00038   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735  -0.00015   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00039   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114   0.00071   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690   0.00031   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00031   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00044   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561  -0.00010   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00010   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00029   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750   0.00012   0.00000   0.00000   0.00000   6.28750
    R1        2.92180   0.00010  -0.00018  -0.00094  -0.00076   2.92104
    R2        2.07426   0.00029  -0.00066   0.00022  -0.00067   2.07359
    R3        2.07587  -0.00031   0.00003  -0.00041   0.00019   2.07605
    R4        2.07586  -0.00015   0.00019  -0.00020   0.00008   2.07593
    R5        2.92767  -0.00007   0.00080   0.00142   0.00094   2.92861
    R6        2.07627   0.00009  -0.00008   0.00002  -0.00008   2.07620
    R7        2.07503  -0.00001   0.00081   0.00092   0.00109   2.07612
    R8        2.88269  -0.00011  -0.00009  -0.00018  -0.00025   2.88243
    R9        2.07068  -0.00018  -0.00037  -0.00086  -0.00063   2.07006
   R10        2.07793   0.00008  -0.00012  -0.00037  -0.00023   2.07770
   R11        2.49666   0.00379  -0.00575   0.00049  -0.00474   2.49192
   R12        2.41555  -0.00431   0.00102  -0.00374   0.00017   2.41572
   R13        2.34752  -0.00138   0.00748  -0.01555   0.00331   2.35083
   R14        6.17492   0.00090   0.18242   0.23004   0.25038   6.42530
   R15        2.93054  -0.00046   0.00008  -0.00161  -0.00007   2.93047
   R16        2.07239  -0.00023   0.00018  -0.00003   0.00040   2.07278
   R17        2.07082   0.00009  -0.00004   0.00014  -0.00021   2.07061
   R18        2.07448   0.00035   0.00025   0.00083   0.00030   2.07478
   R19        2.83468  -0.00007  -0.00012  -0.00008   0.00008   2.83476
   R20        2.06921  -0.00008   0.00012  -0.00018   0.00007   2.06928
   R21        2.07660   0.00027   0.00008   0.00074   0.00030   2.07690
   R22        2.61650  -0.00058   0.00068   0.00019   0.00114   2.61764
   R23        2.65268   0.00024  -0.00016   0.00005  -0.00026   2.65243
   R24        2.65920  -0.00018  -0.00018  -0.00078  -0.00017   2.65903
   R25        2.04240  -0.00007  -0.00013  -0.00035  -0.00024   2.04216
   R26        2.58188   0.00030   0.00032   0.00109   0.00052   2.58241
   R27        1.91321  -0.00011   0.00007  -0.00009   0.00004   1.91325
   R28        2.53967   0.00008   0.00011   0.00026   0.00021   2.53988
   R29        2.03549  -0.00005   0.00016   0.00007   0.00018   2.03567
   R30        3.88795   0.00040  -0.00348   0.00168  -0.00265   3.88530
   R31        2.93689  -0.00018   0.00150   0.00090   0.00168   2.93858
   R32        2.07313  -0.00013   0.00007  -0.00019  -0.00003   2.07311
   R33        2.07273   0.00002   0.00019   0.00030   0.00032   2.07305
   R34        2.07112  -0.00011   0.00010  -0.00010   0.00012   2.07124
   R35        2.84878  -0.00074  -0.00006  -0.00092  -0.00039   2.84838
   R36        2.07338  -0.00008  -0.00010  -0.00032  -0.00019   2.07318
   R37        2.07412   0.00028  -0.00015   0.00070   0.00006   2.07418
   R38        2.61973  -0.00076   0.00099   0.00125   0.00141   2.62114
   R39        2.64953   0.00024  -0.00049  -0.00067  -0.00073   2.64880
   R40        2.65401  -0.00032   0.00023   0.00090   0.00049   2.65451
   R41        2.03803  -0.00010   0.00012  -0.00003   0.00011   2.03814
   R42        2.59105  -0.00011   0.00033  -0.00027   0.00018   2.59123
   R43        1.91491  -0.00007   0.00015   0.00014   0.00019   1.91510
   R44        2.53765  -0.00006   0.00050   0.00052   0.00065   2.53830
   R45        2.03743   0.00005  -0.00006   0.00002  -0.00005   2.03738
   R46        3.91561  -0.00024   0.00007   0.00231   0.00075   3.91637
   R47        1.83924   0.00015  -0.00125  -0.00457  -0.00171   1.83753
   R48        2.23922   0.00026  -0.00643   0.00923  -0.00331   2.23591
   R49        3.72628  -0.00128   0.00870  -0.00659   0.00691   3.73319
   R50        2.06697   0.00020   0.00012   0.00004   0.00028   2.06725
   R51        2.07642  -0.00008   0.00007  -0.00017  -0.00015   2.07627
   R52        2.07311  -0.00016  -0.00001  -0.00039  -0.00018   2.07294
   R53        2.91745  -0.00013   0.00006   0.00190   0.00074   2.91819
   R54        2.07278   0.00063   0.00048   0.00150   0.00093   2.07371
   R55        2.07718  -0.00022  -0.00031  -0.00091  -0.00058   2.07660
   R56        2.94601  -0.00008   0.00012   0.00093   0.00045   2.94646
   R57        2.07374  -0.00020   0.00015  -0.00009   0.00013   2.07387
   R58        2.07127   0.00013  -0.00019  -0.00019  -0.00025   2.07101
   R59        2.86452   0.00008  -0.00047  -0.00034  -0.00040   2.86412
   R60        2.43300  -0.00112   0.00220  -0.00041   0.00227   2.43527
   R61        2.52978   0.00050  -0.00197   0.00162  -0.00149   2.52830
   R62        3.70681   0.00005  -0.00507   0.00236  -0.00416   3.70265
   R63        1.98497  -0.00333   0.00400  -0.00228   0.00332   1.98828
   R64        1.91346   0.00000   0.00021  -0.00014   0.00017   1.91363
    A1        1.93641  -0.00005   0.00105   0.00051   0.00134   1.93775
    A2        1.93414   0.00008  -0.00129  -0.00111  -0.00169   1.93245
    A3        1.94057  -0.00007   0.00042  -0.00009   0.00051   1.94108
    A4        1.88105  -0.00005   0.00032  -0.00023   0.00011   1.88116
    A5        1.88805   0.00004  -0.00020   0.00003  -0.00011   1.88794
    A6        1.88139   0.00006  -0.00031   0.00091  -0.00019   1.88120
    A7        1.98970  -0.00040   0.00262   0.00232   0.00273   1.99243
    A8        1.90510   0.00004   0.00015  -0.00012   0.00031   1.90541
    A9        1.92082   0.00013  -0.00038  -0.00102  -0.00050   1.92032
   A10        1.88269   0.00028  -0.00156   0.00020  -0.00135   1.88134
   A11        1.89666   0.00005  -0.00015  -0.00059  -0.00018   1.89649
   A12        1.86443  -0.00008  -0.00091  -0.00098  -0.00128   1.86315
   A13        1.99894  -0.00115  -0.00112  -0.00603  -0.00314   1.99581
   A14        1.93682   0.00016  -0.00034  -0.00128  -0.00075   1.93608
   A15        1.89575   0.00057  -0.00315  -0.00156  -0.00348   1.89227
   A16        1.88182   0.00039   0.00094   0.00149   0.00145   1.88326
   A17        1.86863   0.00027   0.00113   0.00308   0.00209   1.87072
   A18        1.87714  -0.00020   0.00291   0.00518   0.00443   1.88157
   A19        2.03376  -0.00111   0.00100  -0.00583  -0.00061   2.03315
   A20        2.10902   0.00073  -0.00287   0.00012  -0.00309   2.10593
   A21        2.14032   0.00038   0.00190   0.00583   0.00374   2.14406
   A22        2.04467   0.00049   0.01328   0.02473   0.02075   2.06542
   A23        1.56196  -0.00025  -0.02336  -0.03504  -0.03566   1.52631
   A24        1.93528  -0.00003  -0.00004   0.00041  -0.00015   1.93513
   A25        1.92688  -0.00007  -0.00004  -0.00092  -0.00030   1.92658
   A26        1.95220  -0.00004   0.00011   0.00006   0.00013   1.95234
   A27        1.88653   0.00006   0.00017   0.00079   0.00040   1.88693
   A28        1.88378   0.00012  -0.00018   0.00136   0.00020   1.88398
   A29        1.87674  -0.00004  -0.00002  -0.00168  -0.00026   1.87649
   A30        1.94974   0.00005   0.00015   0.00065   0.00075   1.95049
   A31        1.91691  -0.00009   0.00046  -0.00007   0.00051   1.91741
   A32        1.91484   0.00004  -0.00051  -0.00113  -0.00117   1.91367
   A33        1.89187   0.00001   0.00033   0.00034   0.00032   1.89219
   A34        1.92754   0.00002  -0.00080  -0.00025  -0.00098   1.92656
   A35        1.86068  -0.00004   0.00040   0.00047   0.00059   1.86127
   A36        2.30999  -0.00024   0.00053   0.00066   0.00115   2.31114
   A37        2.13564   0.00022  -0.00028  -0.00032  -0.00077   2.13487
   A38        1.83575   0.00001  -0.00006   0.00006  -0.00009   1.83566
   A39        1.90558   0.00028  -0.00019   0.00034  -0.00017   1.90541
   A40        2.25869  -0.00003   0.00048   0.00158   0.00099   2.25968
   A41        2.11775  -0.00024  -0.00031  -0.00161  -0.00075   2.11700
   A42        1.90276  -0.00015   0.00023  -0.00035   0.00018   1.90294
   A43        2.18770   0.00003  -0.00011  -0.00005  -0.00016   2.18754
   A44        2.19268   0.00012  -0.00013   0.00044  -0.00003   2.19265
   A45        1.91291  -0.00009  -0.00030  -0.00012  -0.00017   1.91274
   A46        2.16851   0.00006   0.00027   0.00024   0.00023   2.16874
   A47        2.20153   0.00003  -0.00005  -0.00014  -0.00020   2.20132
   A48        1.86776  -0.00006   0.00038   0.00009   0.00026   1.86802
   A49        2.17438  -0.00018   0.00446   0.00789   0.00770   2.18208
   A50        2.23910   0.00025  -0.00438  -0.00734  -0.00742   2.23168
   A51        1.94024  -0.00004   0.00029  -0.00027   0.00026   1.94049
   A52        1.93487   0.00034  -0.00124   0.00112  -0.00090   1.93397
   A53        1.92289  -0.00005  -0.00012  -0.00103  -0.00043   1.92246
   A54        1.89749  -0.00018   0.00038  -0.00081   0.00014   1.89763
   A55        1.88612   0.00001   0.00032   0.00040   0.00043   1.88655
   A56        1.88050  -0.00009   0.00042   0.00062   0.00055   1.88105
   A57        1.95767  -0.00037  -0.00038   0.00185   0.00008   1.95775
   A58        1.90556   0.00005  -0.00019   0.00036  -0.00002   1.90554
   A59        1.90988   0.00032   0.00008  -0.00065  -0.00011   1.90977
   A60        1.91373   0.00004  -0.00066  -0.00178  -0.00117   1.91256
   A61        1.91613   0.00010   0.00062   0.00016   0.00069   1.91682
   A62        1.85818  -0.00012   0.00058  -0.00003   0.00056   1.85874
   A63        2.28792  -0.00036  -0.00144   0.00186  -0.00088   2.28704
   A64        2.16730   0.00024   0.00086  -0.00256  -0.00004   2.16726
   A65        1.82590   0.00011   0.00017   0.00028   0.00026   1.82616
   A66        1.91695   0.00000  -0.00008  -0.00046  -0.00026   1.91669
   A67        2.23931   0.00014  -0.00018   0.00085   0.00008   2.23938
   A68        2.12675  -0.00014   0.00019  -0.00051   0.00004   2.12679
   A69        1.90712  -0.00010  -0.00002   0.00015   0.00001   1.90714
   A70        2.18754   0.00002   0.00026   0.00006   0.00027   2.18781
   A71        2.18852   0.00008  -0.00024  -0.00023  -0.00031   2.18820
   A72        1.91185  -0.00024   0.00026   0.00044   0.00042   1.91226
   A73        2.17169   0.00015  -0.00065  -0.00037  -0.00077   2.17092
   A74        2.19950   0.00009   0.00042  -0.00002   0.00040   2.19989
   A75        1.86285   0.00022  -0.00026  -0.00034  -0.00037   1.86248
   A76        2.14559  -0.00116  -0.00159  -0.00029  -0.00157   2.14402
   A77        2.23611   0.00095   0.00038  -0.00216  -0.00044   2.23567
   A78        1.94575  -0.00187   0.02534   0.02207   0.03095   1.97671
   A79        2.20892   0.00085   0.02400   0.01994   0.02834   2.23726
   A80        1.83312   0.00248  -0.00925   0.00991  -0.00946   1.82366
   A81        1.41371   0.00181  -0.06297  -0.05971  -0.07968   1.33402
   A82        3.02894  -0.00041   0.00454  -0.00840   0.00100   3.02993
   A83        1.88793  -0.00002  -0.00023   0.00032  -0.00013   1.88781
   A84        1.87896   0.00010   0.00009   0.00023   0.00009   1.87905
   A85        1.95489  -0.00012  -0.00002  -0.00120  -0.00051   1.95439
   A86        1.87494   0.00002  -0.00011   0.00002   0.00004   1.87498
   A87        1.93714   0.00010  -0.00031  -0.00024  -0.00032   1.93682
   A88        1.92708  -0.00007   0.00057   0.00093   0.00084   1.92792
   A89        1.91325   0.00031   0.00014   0.00186   0.00054   1.91379
   A90        1.91759  -0.00013   0.00011  -0.00097  -0.00007   1.91752
   A91        1.98580  -0.00039  -0.00042  -0.00384  -0.00150   1.98429
   A92        1.86841  -0.00015   0.00023  -0.00144  -0.00019   1.86822
   A93        1.87596   0.00024  -0.00002   0.00347   0.00100   1.87696
   A94        1.89884   0.00014   0.00000   0.00110   0.00031   1.89915
   A95        1.91181   0.00095  -0.00127  -0.00151  -0.00196   1.90985
   A96        1.91548  -0.00011   0.00057   0.00223   0.00121   1.91668
   A97        1.93331  -0.00154   0.00132  -0.00049   0.00167   1.93498
   A98        1.88904  -0.00036   0.00104  -0.00029   0.00102   1.89006
   A99        1.92332   0.00021  -0.00045  -0.00102  -0.00083   1.92249
   A100       1.89024   0.00087  -0.00121   0.00113  -0.00110   1.88914
   A101       2.10520  -0.00183  -0.00092   0.00395   0.00039   2.10559
   A102       2.09179  -0.00089   0.00128  -0.00261   0.00041   2.09220
   A103       2.08453   0.00271  -0.00063  -0.00190  -0.00128   2.08324
   A104       3.10623  -0.00885  -0.00449  -0.00577  -0.00622   3.10001
   A105       2.07424   0.00059  -0.00257   0.00205  -0.00197   2.07228
   A106       2.10180   0.00004  -0.00107  -0.00057  -0.00125   2.10054
   A107       2.09224  -0.00061   0.00320  -0.00311   0.00225   2.09449
   A108       1.75900   0.00097   0.00405   0.00252   0.00429   1.76330
   A109       1.83518  -0.00138  -0.00104   0.00349   0.00044   1.83561
   A110       2.02452  -0.00103  -0.00762  -0.01805  -0.01282   2.01170
   A111       2.06820   0.00030  -0.00080   0.01552   0.00346   2.07166
   A112       1.96178  -0.00228  -0.00948  -0.01124  -0.01294   1.94884
   A113       1.82099   0.00319   0.01389   0.00717   0.01625   1.83724
    D1       -0.98824  -0.00013   0.01538   0.01676   0.02027  -0.96797
    D2        1.11804   0.00000   0.01524   0.01848   0.02058   1.13862
    D3       -3.12425   0.00000   0.01401   0.01664   0.01893  -3.10532
    D4       -3.07721  -0.00008   0.01514   0.01744   0.02036  -3.05685
    D5       -0.97093   0.00004   0.01500   0.01916   0.02067  -0.95026
    D6        1.06997   0.00005   0.01377   0.01732   0.01902   1.08898
    D7        1.11384  -0.00016   0.01611   0.01709   0.02138   1.13522
    D8       -3.06307  -0.00003   0.01597   0.01880   0.02169  -3.04138
    D9       -1.02217  -0.00003   0.01474   0.01697   0.02004  -1.00213
   D10       -1.13745   0.00012   0.00364   0.01570   0.00840  -1.12905
   D11        0.99808  -0.00009   0.00378   0.01219   0.00740   1.00549
   D12        3.05810   0.00011   0.00520   0.01680   0.01023   3.06834
   D13        3.02699   0.00013   0.00286   0.01421   0.00720   3.03419
   D14       -1.12066  -0.00008   0.00300   0.01070   0.00621  -1.11445
   D15        0.93936   0.00012   0.00442   0.01531   0.00904   0.94840
   D16        1.01176   0.00004   0.00483   0.01556   0.00951   1.02127
   D17       -3.13590  -0.00016   0.00498   0.01205   0.00852  -3.12738
   D18       -1.07588   0.00004   0.00640   0.01666   0.01135  -1.06453
   D19       -0.86185  -0.00016  -0.02495  -0.04698  -0.03924  -0.90109
   D20        2.29366  -0.00029  -0.02695  -0.05637  -0.04397   2.24969
   D21       -3.02697   0.00013  -0.02445  -0.04225  -0.03719  -3.06417
   D22        0.12853   0.00001  -0.02645  -0.05165  -0.04192   0.08661
   D23        1.24088   0.00003  -0.02883  -0.05054  -0.04412   1.19676
   D24       -1.88680  -0.00010  -0.03083  -0.05993  -0.04884  -1.93564
   D25       -3.06877  -0.00041   0.01108   0.01552   0.01721  -3.05156
   D26        0.05864  -0.00029   0.01307   0.02505   0.02199   0.08063
   D27        2.91524   0.00065  -0.01307  -0.00079  -0.01202   2.90322
   D28       -0.21157   0.00053  -0.01518  -0.01067  -0.01702  -0.22859
   D29       -1.16334  -0.00165  -0.08564  -0.18303  -0.13831  -1.30165
   D30        0.75987  -0.00042   0.03922   0.02466   0.04775   0.80762
   D31       -1.03270   0.00003   0.01684   0.03581   0.02751  -1.00520
   D32        1.06713   0.00001   0.01766   0.03661   0.02874   1.09586
   D33        3.10692  -0.00006   0.01812   0.03648   0.02906   3.13598
   D34       -3.12306   0.00001   0.01668   0.03515   0.02731  -3.09575
   D35       -1.02323   0.00000   0.01750   0.03596   0.02854  -0.99469
   D36        1.01656  -0.00007   0.01796   0.03582   0.02887   1.04543
   D37        1.07103   0.00014   0.01666   0.03786   0.02775   1.09879
   D38       -3.11232   0.00012   0.01747   0.03866   0.02898  -3.08334
   D39       -1.07253   0.00005   0.01793   0.03853   0.02931  -1.04322
   D40        1.94718  -0.00001   0.00895   0.03402   0.01949   1.96668
   D41       -1.11975   0.00000   0.00523   0.02574   0.01322  -1.10652
   D42       -0.16724   0.00006   0.00807   0.03347   0.01817  -0.14907
   D43        3.04902   0.00007   0.00434   0.02519   0.01190   3.06092
   D44       -2.19969   0.00008   0.00783   0.03285   0.01782  -2.18187
   D45        1.01657   0.00009   0.00411   0.02457   0.01155   1.02812
   D46       -3.07229   0.00017  -0.00676  -0.00777  -0.00924  -3.08153
   D47        0.12156  -0.00008  -0.00642  -0.01444  -0.01076   0.11080
   D48        0.00397   0.00017  -0.00352  -0.00055  -0.00378   0.00019
   D49       -3.08536  -0.00008  -0.00317  -0.00721  -0.00530  -3.09066
   D50        3.08354  -0.00008   0.00397   0.00632   0.00596   3.08950
   D51       -0.06821   0.00007   0.00239   0.01040   0.00556  -0.06265
   D52       -0.00091  -0.00006   0.00109  -0.00005   0.00111   0.00020
   D53        3.13053   0.00009  -0.00049   0.00404   0.00071   3.13124
   D54       -0.00565  -0.00022   0.00472   0.00095   0.00513  -0.00052
   D55       -3.08505  -0.00028  -0.00147  -0.00877  -0.00395  -3.08900
   D56        3.08868   0.00001   0.00443   0.00709   0.00656   3.09524
   D57        0.00928  -0.00005  -0.00176  -0.00263  -0.00252   0.00675
   D58       -0.00265  -0.00008   0.00186   0.00065   0.00210  -0.00054
   D59        3.11652   0.00017  -0.00354  -0.00011  -0.00365   3.11287
   D60       -3.13405  -0.00023   0.00345  -0.00344   0.00250  -3.13154
   D61       -0.01488   0.00003  -0.00196  -0.00420  -0.00325  -0.01813
   D62        0.00504   0.00018  -0.00399  -0.00098  -0.00439   0.00064
   D63        3.08139   0.00022   0.00303   0.00995   0.00576   3.08715
   D64       -3.11360  -0.00008   0.00154  -0.00020   0.00149  -3.11211
   D65       -0.03725  -0.00004   0.00856   0.01072   0.01164  -0.02561
   D66        2.90908   0.00090   0.00386  -0.00163   0.00320   2.91228
   D67        0.75020   0.00069   0.00334  -0.02148  -0.00280   0.74740
   D68       -1.25118  -0.00178  -0.00913  -0.02317  -0.01631  -1.26748
   D69       -0.15672   0.00085  -0.00403  -0.01392  -0.00826  -0.16498
   D70       -2.31560   0.00063  -0.00455  -0.03377  -0.01426  -2.32986
   D71        1.96621  -0.00183  -0.01702  -0.03546  -0.02777   1.93844
   D72       -1.02882  -0.00015   0.01411  -0.00134   0.01371  -1.01511
   D73        3.12951   0.00001   0.01532  -0.00056   0.01515  -3.13852
   D74        1.10209  -0.00006   0.01470  -0.00036   0.01456   1.11665
   D75        1.08394  -0.00018   0.01394  -0.00180   0.01345   1.09739
   D76       -1.04091  -0.00001   0.01516  -0.00101   0.01489  -1.02602
   D77       -3.06833  -0.00008   0.01453  -0.00081   0.01430  -3.05403
   D78       -3.11926  -0.00011   0.01360  -0.00099   0.01329  -3.10596
   D79        1.03908   0.00006   0.01482  -0.00020   0.01473   1.05381
   D80       -0.98834  -0.00001   0.01419   0.00000   0.01414  -0.97420
   D81       -1.03754   0.00021  -0.04225  -0.05987  -0.06025  -1.09779
   D82        2.02407   0.00026  -0.05170  -0.06803  -0.07216   1.95191
   D83        1.08264   0.00005  -0.04320  -0.05942  -0.06104   1.02160
   D84       -2.13894   0.00010  -0.05265  -0.06758  -0.07295  -2.21189
   D85        3.11830  -0.00002  -0.04253  -0.06040  -0.06065   3.05765
   D86       -0.10328   0.00003  -0.05198  -0.06856  -0.07256  -0.17584
   D87        3.06003  -0.00002  -0.00417  -0.00242  -0.00490   3.05513
   D88       -0.10156   0.00002  -0.00913  -0.00891  -0.01180  -0.11336
   D89       -0.01320  -0.00007   0.00388   0.00467   0.00528  -0.00792
   D90        3.10840  -0.00003  -0.00108  -0.00181  -0.00162   3.10678
   D91       -3.07102  -0.00002   0.00411   0.00220   0.00481  -3.06621
   D92        0.07441   0.00000   0.00757   0.00777   0.00993   0.08434
   D93        0.00829   0.00000  -0.00331  -0.00405  -0.00451   0.00378
   D94       -3.12946   0.00002   0.00016   0.00152   0.00061  -3.12886
   D95        0.01342   0.00012  -0.00309  -0.00363  -0.00417   0.00925
   D96       -2.85441  -0.00012   0.00199   0.00637   0.00393  -2.85048
   D97       -3.10969   0.00008   0.00150   0.00235   0.00220  -3.10749
   D98        0.30566  -0.00016   0.00658   0.01234   0.01030   0.31596
   D99       -0.00022   0.00007   0.00152   0.00197   0.00210   0.00189
   D100       3.12372  -0.00007   0.00320   0.00471   0.00461   3.12833
   D101       3.13753   0.00006  -0.00194  -0.00361  -0.00301   3.13452
   D102      -0.02171  -0.00008  -0.00027  -0.00087  -0.00051  -0.02223
   D103      -0.00793  -0.00011   0.00092   0.00097   0.00122  -0.00671
   D104       2.84108  -0.00031  -0.00491  -0.00930  -0.00768   2.83340
   D105      -3.13152   0.00003  -0.00077  -0.00182  -0.00132  -3.13284
   D106      -0.28250  -0.00017  -0.00660  -0.01209  -0.01022  -0.29272
   D107       0.96876   0.00025   0.00320   0.01041   0.00633   0.97509
   D108       2.95773  -0.00064   0.00432   0.02337   0.01137   2.96911
   D109      -1.19779   0.00204   0.01472   0.03615   0.02541  -1.17238
   D110      -1.83749   0.00020   0.00963   0.02226   0.01630  -1.82119
   D111       0.15148  -0.00069   0.01074   0.03522   0.02135   0.17283
   D112       2.27915   0.00199   0.02115   0.04800   0.03539   2.31453
   D113      -0.62129   0.00081  -0.02235  -0.01344  -0.02487  -0.64616
   D114       1.64251   0.00352   0.01598   0.05416   0.03599   1.67850
   D115       2.01895   0.00042   0.14736   0.22786   0.21633   2.23528
   D116      -0.42837  -0.00143   0.10265   0.17103   0.15542  -0.27295
   D117       3.01877   0.00046  -0.06491  -0.06116  -0.08376   2.93501
   D118       1.07161   0.00006  -0.06883  -0.07456  -0.09119   0.98042
   D119      -1.12571   0.00017  -0.06741  -0.07661  -0.09028  -1.21599
   D120      -0.95773   0.00140  -0.01427   0.00748  -0.01284  -0.97057
   D121      -2.90489   0.00099  -0.01819  -0.00591  -0.02026  -2.92516
   D122       1.18097   0.00111  -0.01676  -0.00797  -0.01936   1.16162
   D123       3.11408  -0.00011   0.00784   0.00517   0.00937   3.12345
   D124       1.06544  -0.00004   0.00741   0.00639   0.00932   1.07476
   D125      -1.06820   0.00015   0.00763   0.00839   0.01003  -1.05817
   D126      -1.05692  -0.00015   0.00731   0.00458   0.00863  -1.04829
   D127      -3.10556  -0.00008   0.00689   0.00580   0.00858  -3.09697
   D128       1.04399   0.00011   0.00710   0.00780   0.00930   1.05328
   D129       1.02029  -0.00011   0.00735   0.00504   0.00901   1.02930
   D130      -1.02835  -0.00004   0.00692   0.00626   0.00897  -1.01939
   D131       3.12119   0.00016   0.00713   0.00826   0.00968   3.13087
   D132      -1.04033  -0.00030   0.00556   0.00894   0.00838  -1.03195
   D133      -3.11197  -0.00037   0.00471   0.00886   0.00759  -3.10438
   D134       1.08486  -0.00041   0.00501   0.00634   0.00713   1.09199
   D135       1.08143   0.00002   0.00545   0.01131   0.00882   1.09025
   D136      -0.99021  -0.00005   0.00459   0.01123   0.00803  -0.98218
   D137      -3.07656  -0.00009   0.00490   0.00871   0.00756  -3.06900
   D138       3.09890   0.00004   0.00570   0.01202   0.00928   3.10818
   D139       1.02726  -0.00003   0.00485   0.01194   0.00849   1.03575
   D140      -1.05909  -0.00007   0.00515   0.00942   0.00802  -1.05106
   D141       1.29361  -0.00060   0.00498   0.00343   0.00622   1.29983
   D142      -1.78561  -0.00069   0.01052   0.01382   0.01473  -1.77088
   D143      -2.87115  -0.00029   0.00395   0.00052   0.00430  -2.86684
   D144       0.33282  -0.00037   0.00949   0.01091   0.01282   0.34564
   D145      -0.80783  -0.00008   0.00424   0.00026   0.00442  -0.80341
   D146       2.39614  -0.00016   0.00978   0.01065   0.01293   2.40907
   D147       3.10438   0.00010   0.09668  -0.08389   0.07127  -3.10754
   D148      -0.09933   0.00006   0.09121  -0.09426   0.06286  -0.03647
   D149       2.90461  -0.00007  -0.00552  -0.01538  -0.01006   2.89455
   D150      -0.05213  -0.00011  -0.00301  -0.00500  -0.00443  -0.05657
   D151      -0.17535   0.00001  -0.00004  -0.00532  -0.00171  -0.17706
   D152      -3.13209  -0.00003   0.00247   0.00506   0.00391  -3.12818
   D153       2.01005   0.00037  -0.09748   0.08883  -0.07082   1.93922
   D154      -2.26209  -0.00074  -0.10473   0.07150  -0.08311  -2.34519
   D155       0.00063   0.00049  -0.10162   0.08906  -0.07536  -0.07473
         Item               Value     Threshold  Converged?
 Maximum Force            0.008816     0.000450     NO 
 RMS     Force            0.000841     0.000300     NO 
 Maximum Displacement     0.159118     0.001800     NO 
 RMS     Displacement     0.031904     0.001200     NO 
 Predicted change in Energy=-1.784042D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.251684    0.784873    1.024521
      2          6           0       -4.755962    1.093106   -0.403775
      3          6           0       -4.772324   -0.134640   -1.349350
      4          6           0       -3.393996   -0.713208   -1.652777
      5          8           0       -2.479362    0.137094   -2.076230
      6          8           0       -3.164681   -1.962280   -1.506492
      7          6           0       -1.349591    5.051503    1.610557
      8          6           0       -1.188560    4.639329    0.124297
      9          6           0       -0.352828    3.402248   -0.022192
     10          6           0       -0.652406    2.116496   -0.441557
     11          7           0        0.996867    3.358773    0.360606
     12          6           0        1.472876    2.091736    0.172207
     13          7           0        0.493815    1.310246   -0.314798
     14          6           0        5.933463    1.139151    1.390285
     15          6           0        5.988787   -0.311393    0.832635
     16          6           0        4.777171   -0.647867    0.001535
     17          6           0        3.433956   -0.724055    0.338970
     18          7           0        4.806930   -0.860990   -1.383532
     19          6           0        3.527760   -1.049846   -1.839934
     20          7           0        2.666674   -0.966530   -0.812410
     21          1           0       -4.834392   -0.024827    1.481569
     22          1           0       -4.344220    1.669858    1.668852
     23          1           0       -3.195064    0.484406    1.016851
     24          1           0       -5.779947    1.487310   -0.347657
     25          1           0       -4.138488    1.879400   -0.859261
     26          1           0       -5.391450   -0.938416   -0.936327
     27          1           0       -5.214475    0.171352   -2.308366
     28          1           0       -1.795626    4.237959    2.195641
     29          1           0       -2.000895    5.928586    1.694977
     30          1           0       -0.386369    5.309778    2.069843
     31          1           0       -2.172036    4.446624   -0.316954
     32          1           0       -0.746012    5.469741   -0.443574
     33          1           0       -1.570647    1.725577   -0.856114
     34          1           0        1.531945    4.143914    0.710320
     35          1           0        2.489396    1.791088    0.363847
     36          1           0        5.850674    1.872865    0.578923
     37          1           0        5.079003    1.264257    2.066801
     38          1           0        6.844720    1.360515    1.957680
     39          1           0        6.068017   -1.016446    1.669421
     40          1           0        6.898815   -0.437022    0.231958
     41          1           0        2.984575   -0.644710    1.316211
     42          1           0        5.642995   -0.880775   -1.955928
     43          1           0        3.268874   -1.222552   -2.872175
     44          8           0       -0.295617   -0.754918   -2.631676
     45          1           0       -0.297163   -1.487703   -3.270847
     46          1           0       -1.373248   -0.311458   -2.426742
     47          6           0       -2.511162   -1.602411    3.422152
     48          1           0       -2.930398   -1.352661    2.443084
     49          1           0       -3.042672   -2.483326    3.807718
     50          1           0       -2.726108   -0.766576    4.099263
     51          6           0       -0.990558   -1.861870    3.350589
     52          1           0       -0.607506   -2.090018    4.353295
     53          1           0       -0.472888   -0.955644    3.006593
     54          6           0       -0.600709   -3.048533    2.417344
     55          1           0       -1.085613   -3.966744    2.772502
     56          1           0        0.484336   -3.200478    2.443044
     57          6           0       -1.006143   -2.764470    0.984844
     58          8           0       -0.340858   -1.925220    0.268062
     59          7           0       -2.110982   -3.326217    0.481063
     60          1           0       -2.501896   -2.952597   -0.421502
     61          1           0       -2.651620   -3.978791    1.035425
     62         30           0        0.617929   -0.661925   -0.882542
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1738389      0.1065251      0.0891401
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2949.1704630757 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19643 LenP2D=   73650.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.64D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.000227   -0.000421   -0.002078 Ang=  -0.24 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48029079     A.U. after   11 cycles
            NFock= 11  Conv=0.41D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19643 LenP2D=   73650.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000158384    0.000069667   -0.000090859
      3        6           0.000135015    0.001023251   -0.000361816
      4        6          -0.003584647   -0.008833242    0.001942278
      5        8           0.006392532    0.005166467   -0.000782690
      6        8          -0.001955626    0.005234839   -0.002183057
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000066057   -0.000178678    0.000697175
      9        6          -0.000518808   -0.000913977   -0.000050661
     10        6           0.000805030    0.001166686   -0.000489726
     11        7           0.000513954    0.000185714    0.000066306
     12        6           0.000279538    0.000274755   -0.000968710
     13        7          -0.000602658    0.000342677    0.001258582
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000279800    0.000419901   -0.000395481
     16        6          -0.001030109    0.000957677    0.000992866
     17        6           0.000627964   -0.001459990    0.000222380
     18        7          -0.000080151   -0.000409005   -0.000451582
     19        6           0.000307433    0.000395157    0.000505823
     20        7           0.000644905    0.000774589   -0.000176256
     21        1          -0.000430163   -0.000253559    0.000129784
     22        1           0.000078077   -0.000357704   -0.000099701
     23        1          -0.000242571   -0.000163678   -0.000116187
     24        1          -0.000093692    0.000071290    0.000138425
     25        1          -0.000206700   -0.000139559    0.000070500
     26        1           0.000071637    0.000113568   -0.000052189
     27        1          -0.000113246   -0.000437405   -0.000130627
     28        1           0.000014402    0.000329544   -0.000220899
     29        1           0.000060515    0.000195563    0.000012896
     30        1           0.000240420    0.000207765    0.000064777
     31        1           0.000078489    0.000022733    0.000133597
     32        1          -0.000139221    0.000145810   -0.000323918
     33        1           0.000147091   -0.000107887   -0.000051657
     34        1          -0.000206359   -0.000134882    0.000172321
     35        1          -0.000196787   -0.000020764    0.000266639
     36        1           0.000068841   -0.000023625    0.000143434
     37        1           0.000003817    0.000291246   -0.000187726
     38        1          -0.000156790   -0.000018657   -0.000023506
     39        1           0.000132484    0.000032528   -0.000222711
     40        1           0.000180271   -0.000227610   -0.000114081
     41        1          -0.000063758    0.000071317   -0.000203675
     42        1          -0.000104788   -0.000026753    0.000125468
     43        1          -0.000051039    0.000014922   -0.000047988
     44        8           0.002285102    0.002435887    0.006274262
     45        1          -0.000652732    0.000500270   -0.000267546
     46        1          -0.003472068   -0.003460248   -0.003237093
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000024495    0.000025784   -0.000123293
     49        1          -0.000020754    0.000014121   -0.000106235
     50        1           0.000115734   -0.000103054    0.000010770
     51        6           0.000107968    0.000088118   -0.000615791
     52        1           0.000153071    0.000129554    0.000310441
     53        1           0.000000600    0.000033871    0.000039629
     54        6           0.000037825   -0.000837473    0.000074515
     55        1           0.000494144   -0.000060574   -0.000097415
     56        1           0.000116975   -0.000227812    0.000534829
     57        6          -0.003107561    0.002709573   -0.005936870
     58        8           0.005613969    0.000064904    0.010176758
     59        7          -0.000077259   -0.000199246   -0.001471626
     60        1           0.000167797   -0.001960553    0.003204247
     61        1          -0.000208533   -0.000074586   -0.000432149
     62       30          -0.002744847   -0.002210756   -0.007545237
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010176758 RMS     0.001763129

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006770094 RMS     0.001033598
 Search for a local minimum.
 Step number  48 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   48
 DE= -1.41D-04 DEPred=-1.78D-04 R= 7.89D-01
 TightC=F SS=  1.41D+00  RLast= 5.30D-01 DXNew= 4.2426D+00 1.5890D+00
 Trust test= 7.89D-01 RLast= 5.30D-01 DXMaxT set to 2.52D+00
 ITU=  1  1  1  1  1  1  1  0 -1  1  1  1  0  1  0  1  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00001   0.00071   0.00243   0.00250   0.00266
     Eigenvalues ---    0.00285   0.00353   0.00374   0.00480   0.00569
     Eigenvalues ---    0.00734   0.00866   0.01084   0.01281   0.01370
     Eigenvalues ---    0.01596   0.01729   0.01859   0.01988   0.02216
     Eigenvalues ---    0.02307   0.02337   0.02352   0.02403   0.02514
     Eigenvalues ---    0.02564   0.02666   0.02718   0.02994   0.03072
     Eigenvalues ---    0.03171   0.03305   0.03409   0.03519   0.03823
     Eigenvalues ---    0.04026   0.04321   0.04388   0.04424   0.04597
     Eigenvalues ---    0.04720   0.04799   0.05103   0.05262   0.05317
     Eigenvalues ---    0.05421   0.05451   0.05467   0.05486   0.05509
     Eigenvalues ---    0.05556   0.05592   0.05624   0.05644   0.05758
     Eigenvalues ---    0.06228   0.07577   0.08473   0.08586   0.08785
     Eigenvalues ---    0.08973   0.09350   0.09387   0.09547   0.10094
     Eigenvalues ---    0.10342   0.11591   0.12079   0.12199   0.12504
     Eigenvalues ---    0.12657   0.12810   0.12902   0.13586   0.13960
     Eigenvalues ---    0.14939   0.15345   0.15711   0.15887   0.15948
     Eigenvalues ---    0.15981   0.15991   0.15993   0.15996   0.15999
     Eigenvalues ---    0.15999   0.16002   0.16011   0.16013   0.16023
     Eigenvalues ---    0.16048   0.16065   0.16120   0.16185   0.16413
     Eigenvalues ---    0.16667   0.17026   0.17391   0.19431   0.19945
     Eigenvalues ---    0.21022   0.21904   0.22121   0.22550   0.22835
     Eigenvalues ---    0.22954   0.23788   0.23819   0.24113   0.24416
     Eigenvalues ---    0.24505   0.25186   0.25540   0.27559   0.28185
     Eigenvalues ---    0.28492   0.28547   0.28590   0.29090   0.29598
     Eigenvalues ---    0.29651   0.31288   0.32482   0.32736   0.33548
     Eigenvalues ---    0.36759   0.36854   0.36903   0.37103   0.37169
     Eigenvalues ---    0.37194   0.37213   0.37220   0.37225   0.37226
     Eigenvalues ---    0.37228   0.37229   0.37229   0.37230   0.37230
     Eigenvalues ---    0.37231   0.37232   0.37233   0.37235   0.37242
     Eigenvalues ---    0.37245   0.37253   0.37275   0.37281   0.37312
     Eigenvalues ---    0.37531   0.37669   0.39673   0.41071   0.43203
     Eigenvalues ---    0.43843   0.45957   0.46689   0.47252   0.47687
     Eigenvalues ---    0.47689   0.47706   0.49868   0.50616   0.51112
     Eigenvalues ---    0.58503   0.59569   0.59865   0.61273   0.69206
     Eigenvalues ---    0.71796   0.76254   1.20797  14.661741000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.40703388D-04 EMin= 9.71871130D-06
 Quartic linear search produced a step of -0.03942.
 Iteration  1 RMS(Cart)=  0.02724145 RMS(Int)=  0.00086346
 Iteration  2 RMS(Cart)=  0.00058019 RMS(Int)=  0.00005700
 Iteration  3 RMS(Cart)=  0.00000059 RMS(Int)=  0.00005700
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440  -0.00105   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106  -0.00065   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735  -0.00060   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00024   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114   0.00102   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690   0.00040   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00026   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00044   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561  -0.00013   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904   0.00021   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00015   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750   0.00032   0.00000   0.00000   0.00000   6.28750
    R1        2.92104   0.00062   0.00003  -0.00039  -0.00033   2.92071
    R2        2.07359   0.00049   0.00003   0.00030   0.00029   2.07387
    R3        2.07605  -0.00035  -0.00001  -0.00052  -0.00049   2.07556
    R4        2.07593  -0.00019   0.00000  -0.00015  -0.00016   2.07578
    R5        2.92861   0.00028  -0.00004   0.00122   0.00115   2.92976
    R6        2.07620   0.00011   0.00000  -0.00008  -0.00008   2.07612
    R7        2.07612  -0.00025  -0.00004   0.00054   0.00050   2.07662
    R8        2.88243  -0.00013   0.00001  -0.00034  -0.00034   2.88210
    R9        2.07006  -0.00014   0.00002  -0.00061  -0.00058   2.06947
   R10        2.07770   0.00002   0.00001  -0.00029  -0.00028   2.07742
   R11        2.49192   0.00495   0.00019   0.00122   0.00146   2.49338
   R12        2.41572  -0.00521  -0.00001  -0.00309  -0.00301   2.41272
   R13        2.35083  -0.00162  -0.00013  -0.01856  -0.01877   2.33206
   R14        6.42530   0.00081  -0.00987   0.09068   0.08084   6.50614
   R15        2.93047  -0.00060   0.00000  -0.00126  -0.00121   2.92926
   R16        2.07278  -0.00035  -0.00002  -0.00019  -0.00018   2.07260
   R17        2.07061   0.00013   0.00001   0.00019   0.00016   2.07076
   R18        2.07478   0.00028  -0.00001   0.00071   0.00069   2.07547
   R19        2.83476  -0.00023   0.00000  -0.00020  -0.00016   2.83460
   R20        2.06928  -0.00014   0.00000  -0.00016  -0.00017   2.06912
   R21        2.07690   0.00019  -0.00001   0.00052   0.00051   2.07741
   R22        2.61764  -0.00111  -0.00005  -0.00021  -0.00022   2.61742
   R23        2.65243   0.00026   0.00001   0.00007   0.00008   2.65251
   R24        2.65903  -0.00046   0.00001  -0.00084  -0.00081   2.65823
   R25        2.04216  -0.00006   0.00001  -0.00036  -0.00035   2.04182
   R26        2.58241  -0.00002  -0.00002   0.00087   0.00085   2.58326
   R27        1.91325  -0.00014   0.00000  -0.00010  -0.00010   1.91315
   R28        2.53988  -0.00002  -0.00001   0.00018   0.00018   2.54006
   R29        2.03567  -0.00010  -0.00001   0.00003   0.00002   2.03570
   R30        3.88530   0.00051   0.00010   0.00208   0.00224   3.88754
   R31        2.93858  -0.00014  -0.00007   0.00066   0.00055   2.93913
   R32        2.07311  -0.00012   0.00000  -0.00017  -0.00016   2.07295
   R33        2.07305  -0.00006  -0.00001   0.00015   0.00015   2.07320
   R34        2.07124  -0.00014   0.00000  -0.00017  -0.00019   2.07105
   R35        2.84838  -0.00065   0.00002  -0.00070  -0.00067   2.84771
   R36        2.07318  -0.00019   0.00001  -0.00013  -0.00012   2.07306
   R37        2.07418   0.00024   0.00000   0.00058   0.00058   2.07476
   R38        2.62114  -0.00118  -0.00006   0.00076   0.00073   2.62186
   R39        2.64880   0.00036   0.00003  -0.00027  -0.00025   2.64855
   R40        2.65451  -0.00037  -0.00002   0.00059   0.00059   2.65509
   R41        2.03814  -0.00014   0.00000  -0.00010  -0.00011   2.03803
   R42        2.59123  -0.00031  -0.00001  -0.00027  -0.00029   2.59094
   R43        1.91510  -0.00015  -0.00001   0.00009   0.00009   1.91519
   R44        2.53830  -0.00037  -0.00003   0.00041   0.00039   2.53869
   R45        2.03738   0.00005   0.00000   0.00007   0.00008   2.03745
   R46        3.91637  -0.00008  -0.00003   0.00100   0.00100   3.91736
   R47        1.83753   0.00028   0.00007  -0.00314  -0.00309   1.83443
   R48        2.23591  -0.00014   0.00013   0.01501   0.01505   2.25096
   R49        3.73319  -0.00152  -0.00027  -0.00776  -0.00803   3.72517
   R50        2.06725   0.00011  -0.00001  -0.00008  -0.00010   2.06715
   R51        2.07627  -0.00003   0.00001  -0.00005  -0.00002   2.07625
   R52        2.07294  -0.00010   0.00001  -0.00028  -0.00028   2.07266
   R53        2.91819   0.00013  -0.00003   0.00141   0.00138   2.91957
   R54        2.07371   0.00030  -0.00004   0.00119   0.00116   2.07487
   R55        2.07660   0.00002   0.00002  -0.00068  -0.00066   2.07594
   R56        2.94646  -0.00026  -0.00002   0.00068   0.00067   2.94712
   R57        2.07387  -0.00022   0.00000  -0.00011  -0.00011   2.07375
   R58        2.07101   0.00022   0.00001  -0.00014  -0.00013   2.07089
   R59        2.86412   0.00001   0.00002  -0.00030  -0.00030   2.86382
   R60        2.43527  -0.00080  -0.00009  -0.00080  -0.00091   2.43436
   R61        2.52830   0.00035   0.00006   0.00170   0.00175   2.53005
   R62        3.70265   0.00109   0.00016   0.00491   0.00505   3.70770
   R63        1.98828  -0.00362  -0.00013  -0.00279  -0.00293   1.98536
   R64        1.91363  -0.00003  -0.00001  -0.00008  -0.00008   1.91355
    A1        1.93775  -0.00020  -0.00005   0.00081   0.00078   1.93853
    A2        1.93245   0.00026   0.00007  -0.00077  -0.00073   1.93173
    A3        1.94108  -0.00009  -0.00002  -0.00006  -0.00009   1.94099
    A4        1.88116  -0.00006   0.00000  -0.00046  -0.00046   1.88070
    A5        1.88794   0.00007   0.00000  -0.00006  -0.00003   1.88791
    A6        1.88120   0.00002   0.00001   0.00054   0.00052   1.88173
    A7        1.99243  -0.00053  -0.00011   0.00225   0.00204   1.99447
    A8        1.90541   0.00012  -0.00001  -0.00024  -0.00023   1.90518
    A9        1.92032   0.00011   0.00002  -0.00080  -0.00074   1.91958
   A10        1.88134   0.00035   0.00005  -0.00009  -0.00001   1.88132
   A11        1.89649   0.00006   0.00001  -0.00070  -0.00066   1.89582
   A12        1.86315  -0.00009   0.00005  -0.00058  -0.00054   1.86261
   A13        1.99581  -0.00175   0.00012  -0.00396  -0.00384   1.99197
   A14        1.93608   0.00029   0.00003  -0.00086  -0.00087   1.93521
   A15        1.89227   0.00092   0.00014  -0.00094  -0.00076   1.89151
   A16        1.88326   0.00048  -0.00006   0.00083   0.00078   1.88404
   A17        1.87072   0.00048  -0.00008   0.00190   0.00181   1.87252
   A18        1.88157  -0.00036  -0.00017   0.00357   0.00339   1.88496
   A19        2.03315  -0.00122   0.00002  -0.00411  -0.00395   2.02920
   A20        2.10593   0.00109   0.00012   0.00038   0.00047   2.10640
   A21        2.14406   0.00013  -0.00015   0.00378   0.00351   2.14758
   A22        2.06542   0.00104  -0.00082   0.01392   0.01252   2.07794
   A23        1.52631  -0.00011   0.00141  -0.01509  -0.01367   1.51263
   A24        1.93513   0.00006   0.00001   0.00067   0.00065   1.93577
   A25        1.92658  -0.00003   0.00001  -0.00056  -0.00054   1.92604
   A26        1.95234  -0.00005  -0.00001   0.00014   0.00012   1.95246
   A27        1.88693  -0.00001  -0.00002   0.00039   0.00038   1.88731
   A28        1.88398   0.00011  -0.00001   0.00095   0.00093   1.88491
   A29        1.87649  -0.00007   0.00001  -0.00161  -0.00157   1.87491
   A30        1.95049  -0.00010  -0.00003   0.00056   0.00063   1.95112
   A31        1.91741  -0.00003  -0.00002  -0.00006  -0.00009   1.91732
   A32        1.91367   0.00012   0.00005  -0.00053  -0.00053   1.91314
   A33        1.89219   0.00006  -0.00001   0.00007   0.00004   1.89223
   A34        1.92656   0.00005   0.00004  -0.00031  -0.00029   1.92627
   A35        1.86127  -0.00010  -0.00002   0.00025   0.00024   1.86151
   A36        2.31114  -0.00032  -0.00005   0.00033   0.00030   2.31144
   A37        2.13487   0.00021   0.00003  -0.00001   0.00001   2.13488
   A38        1.83566   0.00011   0.00000   0.00000  -0.00001   1.83565
   A39        1.90541   0.00027   0.00001   0.00037   0.00039   1.90580
   A40        2.25968   0.00004  -0.00004   0.00118   0.00113   2.26080
   A41        2.11700  -0.00030   0.00003  -0.00135  -0.00133   2.11567
   A42        1.90294  -0.00026  -0.00001  -0.00025  -0.00025   1.90269
   A43        2.18754   0.00008   0.00001  -0.00004  -0.00004   2.18750
   A44        2.19265   0.00018   0.00000   0.00033   0.00032   2.19297
   A45        1.91274  -0.00012   0.00001  -0.00025  -0.00023   1.91252
   A46        2.16874   0.00004  -0.00001   0.00017   0.00015   2.16888
   A47        2.20132   0.00009   0.00001   0.00005   0.00005   2.20137
   A48        1.86802  -0.00001  -0.00001   0.00013   0.00010   1.86812
   A49        2.18208  -0.00052  -0.00030   0.00537   0.00509   2.18717
   A50        2.23168   0.00052   0.00029  -0.00507  -0.00482   2.22687
   A51        1.94049   0.00002  -0.00001  -0.00008  -0.00008   1.94041
   A52        1.93397   0.00034   0.00004   0.00121   0.00125   1.93522
   A53        1.92246  -0.00001   0.00002  -0.00068  -0.00065   1.92181
   A54        1.89763  -0.00021  -0.00001  -0.00080  -0.00082   1.89681
   A55        1.88655  -0.00005  -0.00002   0.00018   0.00016   1.88671
   A56        1.88105  -0.00009  -0.00002   0.00014   0.00011   1.88116
   A57        1.95775  -0.00027   0.00000   0.00145   0.00149   1.95924
   A58        1.90554   0.00010   0.00000   0.00059   0.00057   1.90611
   A59        1.90977   0.00025   0.00000  -0.00059  -0.00060   1.90916
   A60        1.91256  -0.00002   0.00005  -0.00107  -0.00104   1.91153
   A61        1.91682   0.00009  -0.00003  -0.00050  -0.00054   1.91628
   A62        1.85874  -0.00014  -0.00002   0.00006   0.00004   1.85878
   A63        2.28704   0.00002   0.00003   0.00175   0.00182   2.28886
   A64        2.16726  -0.00006   0.00000  -0.00222  -0.00224   2.16502
   A65        1.82616   0.00005  -0.00001   0.00025   0.00024   1.82640
   A66        1.91669   0.00004   0.00001  -0.00038  -0.00037   1.91632
   A67        2.23938   0.00013   0.00000   0.00077   0.00076   2.24015
   A68        2.12679  -0.00017   0.00000  -0.00049  -0.00050   2.12629
   A69        1.90714  -0.00009   0.00000   0.00004   0.00004   1.90718
   A70        2.18781  -0.00001  -0.00001   0.00010   0.00009   2.18789
   A71        2.18820   0.00010   0.00001  -0.00017  -0.00016   2.18804
   A72        1.91226  -0.00028  -0.00002   0.00027   0.00027   1.91254
   A73        2.17092   0.00018   0.00003  -0.00005  -0.00003   2.17089
   A74        2.19989   0.00010  -0.00002  -0.00020  -0.00022   2.19967
   A75        1.86248   0.00027   0.00001  -0.00015  -0.00015   1.86232
   A76        2.14402  -0.00115   0.00006   0.00140   0.00151   2.14553
   A77        2.23567   0.00087   0.00002  -0.00335  -0.00338   2.23229
   A78        1.97671  -0.00264  -0.00122   0.00455   0.00301   1.97971
   A79        2.23726   0.00145  -0.00112   0.00335   0.00220   2.23946
   A80        1.82366   0.00338   0.00037   0.01512   0.01536   1.83902
   A81        1.33402   0.00271   0.00314  -0.01619  -0.01328   1.32075
   A82        3.02993  -0.00070  -0.00004  -0.01609  -0.01633   3.01361
   A83        1.88781  -0.00002   0.00000   0.00038   0.00038   1.88819
   A84        1.87905   0.00010   0.00000   0.00036   0.00037   1.87942
   A85        1.95439  -0.00008   0.00002  -0.00100  -0.00097   1.95341
   A86        1.87498   0.00004   0.00000  -0.00017  -0.00018   1.87480
   A87        1.93682   0.00010   0.00001  -0.00025  -0.00025   1.93656
   A88        1.92792  -0.00014  -0.00003   0.00073   0.00070   1.92861
   A89        1.91379   0.00034  -0.00002   0.00174   0.00174   1.91553
   A90        1.91752  -0.00003   0.00000  -0.00081  -0.00083   1.91669
   A91        1.98429  -0.00058   0.00006  -0.00335  -0.00328   1.98102
   A92        1.86822  -0.00015   0.00001  -0.00097  -0.00096   1.86725
   A93        1.87696   0.00022  -0.00004   0.00263   0.00259   1.87955
   A94        1.89915   0.00022  -0.00001   0.00094   0.00092   1.90007
   A95        1.90985   0.00098   0.00008  -0.00127  -0.00117   1.90869
   A96        1.91668   0.00030  -0.00005   0.00188   0.00183   1.91851
   A97        1.93498  -0.00242  -0.00007  -0.00071  -0.00083   1.93416
   A98        1.89006  -0.00055  -0.00004  -0.00033  -0.00038   1.88969
   A99        1.92249   0.00046   0.00003  -0.00076  -0.00073   1.92177
   A100       1.88914   0.00126   0.00004   0.00124   0.00131   1.89045
   A101       2.10559  -0.00211  -0.00002   0.00334   0.00331   2.10890
   A102       2.09220  -0.00226  -0.00002  -0.00241  -0.00242   2.08978
   A103       2.08324   0.00440   0.00005  -0.00123  -0.00117   2.08207
   A104       3.10001  -0.00677   0.00025  -0.00267  -0.00241   3.09760
   A105       2.07228   0.00104   0.00008   0.00188   0.00195   2.07423
   A106       2.10054  -0.00003   0.00005   0.00032   0.00037   2.10092
   A107       2.09449  -0.00097  -0.00009  -0.00257  -0.00266   2.09183
   A108       1.76330   0.00085  -0.00017   0.00160   0.00135   1.76464
   A109       1.83561  -0.00258  -0.00002   0.00593   0.00582   1.84143
   A110       2.01170  -0.00014   0.00051  -0.01495  -0.01445   1.99725
   A111       2.07166   0.00018  -0.00014   0.01448   0.01428   2.08595
   A112       1.94884  -0.00308   0.00051  -0.00566  -0.00517   1.94367
   A113       1.83724   0.00448  -0.00064  -0.00168  -0.00228   1.83496
    D1       -0.96797  -0.00019  -0.00080   0.00766   0.00686  -0.96111
    D2        1.13862  -0.00001  -0.00081   0.00888   0.00804   1.14666
    D3       -3.10532   0.00002  -0.00075   0.00758   0.00683  -3.09849
    D4       -3.05685  -0.00015  -0.00080   0.00821   0.00740  -3.04945
    D5       -0.95026   0.00003  -0.00081   0.00943   0.00858  -0.94168
    D6        1.08898   0.00006  -0.00075   0.00813   0.00737   1.09636
    D7        1.13522  -0.00030  -0.00084   0.00809   0.00728   1.14250
    D8       -3.04138  -0.00012  -0.00086   0.00931   0.00847  -3.03291
    D9       -1.00213  -0.00009  -0.00079   0.00801   0.00726  -0.99488
   D10       -1.12905   0.00035  -0.00033   0.00712   0.00678  -1.12227
   D11        1.00549  -0.00008  -0.00029   0.00463   0.00431   1.00980
   D12        3.06834   0.00021  -0.00040   0.00790   0.00747   3.07581
   D13        3.03419   0.00029  -0.00028   0.00603   0.00576   3.03995
   D14       -1.11445  -0.00015  -0.00024   0.00353   0.00329  -1.11116
   D15        0.94840   0.00015  -0.00036   0.00681   0.00645   0.95485
   D16        1.02127   0.00017  -0.00037   0.00712   0.00674   1.02801
   D17       -3.12738  -0.00026  -0.00034   0.00462   0.00427  -3.12311
   D18       -1.06453   0.00003  -0.00045   0.00789   0.00743  -1.05710
   D19       -0.90109  -0.00024   0.00155  -0.02507  -0.02361  -0.92470
   D20        2.24969  -0.00049   0.00173  -0.03126  -0.02957   2.22012
   D21       -3.06417   0.00024   0.00147  -0.02184  -0.02042  -3.08459
   D22        0.08661  -0.00001   0.00165  -0.02803  -0.02638   0.06023
   D23        1.19676   0.00017   0.00174  -0.02738  -0.02569   1.17108
   D24       -1.93564  -0.00008   0.00193  -0.03356  -0.03164  -1.96729
   D25       -3.05156  -0.00110  -0.00068   0.00918   0.00854  -3.04302
   D26        0.08063  -0.00084  -0.00087   0.01550   0.01463   0.09526
   D27        2.90322   0.00141   0.00047   0.00686   0.00743   2.91064
   D28       -0.22859   0.00115   0.00067   0.00032   0.00109  -0.22750
   D29       -1.30165  -0.00278   0.00545  -0.09414  -0.08880  -1.39045
   D30        0.80762  -0.00114  -0.00188  -0.00266  -0.00445   0.80317
   D31       -1.00520  -0.00005  -0.00108   0.02369   0.02262  -0.98258
   D32        1.09586  -0.00007  -0.00113   0.02412   0.02301   1.11888
   D33        3.13598  -0.00013  -0.00115   0.02408   0.02294  -3.12427
   D34       -3.09575  -0.00006  -0.00108   0.02314   0.02207  -3.07368
   D35       -0.99469  -0.00007  -0.00113   0.02356   0.02247  -0.97222
   D36        1.04543  -0.00014  -0.00114   0.02352   0.02239   1.06782
   D37        1.09879   0.00009  -0.00109   0.02546   0.02433   1.12312
   D38       -3.08334   0.00007  -0.00114   0.02588   0.02473  -3.05861
   D39       -1.04322   0.00001  -0.00116   0.02584   0.02465  -1.01857
   D40        1.96668   0.00002  -0.00077   0.02892   0.02818   1.99485
   D41       -1.10652   0.00002  -0.00052   0.02155   0.02105  -1.08548
   D42       -0.14907   0.00008  -0.00072   0.02858   0.02787  -0.12120
   D43        3.06092   0.00008  -0.00047   0.02122   0.02074   3.08166
   D44       -2.18187   0.00014  -0.00070   0.02841   0.02772  -2.15415
   D45        1.02812   0.00014  -0.00046   0.02104   0.02059   1.04871
   D46       -3.08153   0.00026   0.00036  -0.00685  -0.00652  -3.08805
   D47        0.11080   0.00001   0.00042  -0.01147  -0.01106   0.09974
   D48        0.00019   0.00027   0.00015  -0.00041  -0.00028  -0.00009
   D49       -3.09066   0.00002   0.00021  -0.00503  -0.00482  -3.09548
   D50        3.08950  -0.00009  -0.00024   0.00502   0.00481   3.09431
   D51       -0.06265   0.00006  -0.00022   0.00888   0.00867  -0.05398
   D52        0.00020  -0.00007  -0.00004  -0.00062  -0.00065  -0.00045
   D53        3.13124   0.00008  -0.00003   0.00323   0.00320   3.13445
   D54       -0.00052  -0.00037  -0.00020   0.00130   0.00112   0.00061
   D55       -3.08900  -0.00021   0.00016  -0.00655  -0.00638  -3.09538
   D56        3.09524  -0.00013  -0.00026   0.00555   0.00529   3.10053
   D57        0.00675   0.00003   0.00010  -0.00229  -0.00221   0.00454
   D58       -0.00054  -0.00016  -0.00008   0.00148   0.00139   0.00085
   D59        3.11287   0.00019   0.00014   0.00023   0.00036   3.11323
   D60       -3.13154  -0.00031  -0.00010  -0.00239  -0.00248  -3.13402
   D61       -0.01813   0.00004   0.00013  -0.00363  -0.00351  -0.02165
   D62        0.00064   0.00032   0.00017  -0.00169  -0.00153  -0.00089
   D63        3.08715   0.00011  -0.00023   0.00688   0.00660   3.09374
   D64       -3.11211  -0.00004  -0.00006  -0.00042  -0.00047  -3.11258
   D65       -0.02561  -0.00025  -0.00046   0.00815   0.00765  -0.01795
   D66        2.91228   0.00066  -0.00013  -0.00150  -0.00167   2.91062
   D67        0.74740   0.00115   0.00011  -0.02089  -0.02079   0.72661
   D68       -1.26748  -0.00258   0.00064  -0.01485  -0.01420  -1.28168
   D69       -0.16498   0.00088   0.00033  -0.01127  -0.01096  -0.17594
   D70       -2.32986   0.00137   0.00056  -0.03066  -0.03009  -2.35995
   D71        1.93844  -0.00236   0.00109  -0.02462  -0.02350   1.91494
   D72       -1.01511  -0.00017  -0.00054  -0.00288  -0.00341  -1.01852
   D73       -3.13852  -0.00004  -0.00060  -0.00289  -0.00348   3.14118
   D74        1.11665  -0.00007  -0.00057  -0.00296  -0.00352   1.11314
   D75        1.09739  -0.00020  -0.00053  -0.00312  -0.00366   1.09374
   D76       -1.02602  -0.00007  -0.00059  -0.00312  -0.00373  -1.02974
   D77       -3.05403  -0.00010  -0.00056  -0.00319  -0.00376  -3.05779
   D78       -3.10596  -0.00011  -0.00052  -0.00261  -0.00314  -3.10910
   D79        1.05381   0.00002  -0.00058  -0.00262  -0.00321   1.05060
   D80       -0.97420  -0.00001  -0.00056  -0.00269  -0.00324  -0.97744
   D81       -1.09779   0.00006   0.00238  -0.02404  -0.02168  -1.11946
   D82        1.95191   0.00017   0.00284  -0.02768  -0.02483   1.92708
   D83        1.02160  -0.00001   0.00241  -0.02308  -0.02068   1.00092
   D84       -2.21189   0.00010   0.00288  -0.02671  -0.02383  -2.23572
   D85        3.05765  -0.00013   0.00239  -0.02392  -0.02154   3.03611
   D86       -0.17584  -0.00002   0.00286  -0.02755  -0.02469  -0.20053
   D87        3.05513  -0.00035   0.00019   0.00029   0.00051   3.05563
   D88       -0.11336   0.00007   0.00047  -0.00442  -0.00395  -0.11731
   D89       -0.00792  -0.00044  -0.00021   0.00352   0.00333  -0.00459
   D90        3.10678  -0.00003   0.00006  -0.00119  -0.00113   3.10565
   D91       -3.06621   0.00023  -0.00019  -0.00011  -0.00033  -3.06655
   D92        0.08434   0.00002  -0.00039   0.00341   0.00301   0.08734
   D93        0.00378   0.00032   0.00018  -0.00284  -0.00268   0.00110
   D94       -3.12886   0.00011  -0.00002   0.00069   0.00067  -3.12819
   D95        0.00925   0.00040   0.00016  -0.00294  -0.00280   0.00645
   D96       -2.85048   0.00024  -0.00015   0.00471   0.00453  -2.84595
   D97       -3.10749   0.00002  -0.00009   0.00138   0.00129  -3.10620
   D98        0.31596  -0.00015  -0.00041   0.00903   0.00863   0.32458
   D99        0.00189  -0.00008  -0.00008   0.00112   0.00104   0.00293
   D100       3.12833  -0.00026  -0.00018   0.00321   0.00305   3.13138
   D101       3.13452   0.00013   0.00012  -0.00240  -0.00230   3.13222
   D102      -0.02223  -0.00006   0.00002  -0.00031  -0.00029  -0.02251
   D103      -0.00671  -0.00019  -0.00005   0.00109   0.00105  -0.00566
   D104       2.83340  -0.00046   0.00030  -0.00603  -0.00567   2.82773
   D105      -3.13284   0.00000   0.00005  -0.00105  -0.00101  -3.13384
   D106      -0.29272  -0.00027   0.00040  -0.00817  -0.00773  -0.30045
   D107       0.97509   0.00080  -0.00025   0.00455   0.00432   0.97940
   D108       2.96911  -0.00171  -0.00045   0.01960   0.01919   2.98830
   D109      -1.17238   0.00196  -0.00100   0.02404   0.02305  -1.14933
   D110      -1.82119   0.00081  -0.00064   0.01312   0.01247  -1.80871
   D111       0.17283  -0.00170  -0.00084   0.02818   0.02735   0.20018
   D112       2.31453   0.00197  -0.00140   0.03262   0.03121   2.34574
   D113      -0.64616   0.00151   0.00098  -0.00086   0.00054  -0.64562
   D114       1.67850   0.00574  -0.00142   0.03814   0.03686   1.71536
   D115       2.23528   0.00062  -0.00853   0.09579   0.08720   2.32248
   D116      -0.27295  -0.00249  -0.00613   0.06983   0.06356  -0.20939
   D117       2.93501   0.00004   0.00330  -0.01391  -0.01058   2.92443
   D118       0.98042   0.00069   0.00359  -0.02750  -0.02395   0.95648
   D119      -1.21599   0.00082   0.00356  -0.02897  -0.02543  -1.24141
   D120      -0.97057   0.00192   0.00051   0.01930   0.01969  -0.95089
   D121      -2.92516   0.00257   0.00080   0.00571   0.00632  -2.91884
   D122       1.16162   0.00269   0.00076   0.00424   0.00484   1.16646
   D123       3.12345  -0.00008  -0.00037   0.00270   0.00234   3.12579
   D124       1.07476  -0.00008  -0.00037   0.00333   0.00298   1.07774
   D125      -1.05817   0.00006  -0.00040   0.00508   0.00470  -1.05347
   D126      -1.04829  -0.00009  -0.00034   0.00232   0.00198  -1.04631
   D127      -3.09697  -0.00009  -0.00034   0.00295   0.00261  -3.09436
   D128       1.05328   0.00005  -0.00037   0.00469   0.00434   1.05762
   D129       1.02930  -0.00007  -0.00036   0.00241   0.00204   1.03133
   D130      -1.01939  -0.00007  -0.00035   0.00305   0.00268  -1.01671
   D131       3.13087   0.00008  -0.00038   0.00479   0.00440   3.13527
   D132      -1.03195  -0.00015  -0.00033   0.00398   0.00363  -1.02831
   D133      -3.10438  -0.00026  -0.00030   0.00402   0.00370  -3.10068
   D134       1.09199  -0.00049  -0.00028   0.00172   0.00142   1.09341
   D135       1.09025   0.00007  -0.00035   0.00591   0.00556   1.09581
   D136      -0.98218  -0.00004  -0.00032   0.00595   0.00563  -0.97656
   D137      -3.06900  -0.00027  -0.00030   0.00365   0.00334  -3.06565
   D138       3.10818   0.00012  -0.00037   0.00664   0.00628   3.11446
   D139       1.03575   0.00002  -0.00033   0.00668   0.00634   1.04209
   D140      -1.05106  -0.00021  -0.00032   0.00438   0.00406  -1.04701
   D141       1.29983   0.00019  -0.00025   0.00875   0.00847   1.30830
   D142      -1.77088  -0.00043  -0.00058   0.01369   0.01310  -1.75777
   D143      -2.86684   0.00014  -0.00017   0.00617   0.00597  -2.86087
   D144       0.34564  -0.00048  -0.00051   0.01112   0.01061   0.35624
   D145      -0.80341   0.00048  -0.00017   0.00607   0.00588  -0.79753
   D146       2.40907  -0.00014  -0.00051   0.01102   0.01052   2.41958
   D147      -3.10754   0.00142  -0.00281  -0.02303  -0.02580  -3.13334
   D148      -0.03647   0.00177  -0.00248  -0.02800  -0.03047  -0.06694
   D149       2.89455   0.00019   0.00040  -0.00664  -0.00625   2.88830
   D150      -0.05657   0.00003   0.00017  -0.00416  -0.00399  -0.06055
   D151      -0.17706  -0.00016   0.00007  -0.00194  -0.00187  -0.17893
   D152      -3.12818  -0.00032  -0.00015   0.00054   0.00039  -3.12779
   D153       1.93922   0.00138   0.00279   0.02485   0.02762   1.96684
   D154      -2.34519   0.00023   0.00328   0.01320   0.01654  -2.32865
   D155      -0.07473   0.00169   0.00297   0.02655   0.02951  -0.04522
         Item               Value     Threshold  Converged?
 Maximum Force            0.006783     0.000450     NO 
 RMS     Force            0.001047     0.000300     NO 
 Maximum Displacement     0.194229     0.001800     NO 
 RMS     Displacement     0.027419     0.001200     NO 
 Predicted change in Energy=-3.421088D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.248736    0.756083    1.037120
      2          6           0       -4.737325    1.105910   -0.386851
      3          6           0       -4.782985   -0.100612   -1.359393
      4          6           0       -3.418251   -0.712038   -1.658912
      5          8           0       -2.485107    0.120496   -2.079680
      6          8           0       -3.217253   -1.963589   -1.506188
      7          6           0       -1.369617    5.038903    1.618359
      8          6           0       -1.219391    4.618962    0.133812
      9          6           0       -0.378458    3.385627   -0.013628
     10          6           0       -0.668270    2.103545   -0.450346
     11          7           0        0.968220    3.344078    0.380019
     12          6           0        1.451512    2.080853    0.181557
     13          7           0        0.480208    1.301217   -0.323866
     14          6           0        5.934915    1.167622    1.384092
     15          6           0        5.988963   -0.285804    0.833048
     16          6           0        4.781324   -0.624818   -0.002152
     17          6           0        3.438043   -0.719988    0.331765
     18          7           0        4.815881   -0.816496   -1.390105
     19          6           0        3.540108   -1.014991   -1.851441
     20          7           0        2.675919   -0.957218   -0.824502
     21          1           0       -4.850476   -0.051328    1.473450
     22          1           0       -4.328037    1.628502    1.699651
     23          1           0       -3.198425    0.434553    1.029100
     24          1           0       -5.750103    1.527469   -0.327133
     25          1           0       -4.096097    1.884340   -0.823257
     26          1           0       -5.429304   -0.893257   -0.967896
     27          1           0       -5.204991    0.240656   -2.315402
     28          1           0       -1.784730    4.219029    2.217027
     29          1           0       -2.042829    5.899185    1.704852
     30          1           0       -0.407115    5.328685    2.060926
     31          1           0       -2.205616    4.418811   -0.297665
     32          1           0       -0.785873    5.448763   -0.442379
     33          1           0       -1.581731    1.711141   -0.873487
     34          1           0        1.495758    4.126951    0.745749
     35          1           0        2.467618    1.782258    0.378595
     36          1           0        5.861178    1.897988    0.568958
     37          1           0        5.075928    1.300306    2.053524
     38          1           0        6.842916    1.387403    1.957103
     39          1           0        6.062666   -0.987761    1.672852
     40          1           0        6.901718   -0.415846    0.236910
     41          1           0        2.985638   -0.661195    1.309002
     42          1           0        5.653216   -0.819478   -1.961059
     43          1           0        3.285354   -1.178053   -2.886317
     44          8           0       -0.307710   -0.778894   -2.634411
     45          1           0       -0.299881   -1.506917   -3.276483
     46          1           0       -1.394474   -0.332818   -2.437389
     47          6           0       -2.490377   -1.621665    3.431207
     48          1           0       -2.914447   -1.386937    2.450567
     49          1           0       -3.006556   -2.508147    3.824725
     50          1           0       -2.718372   -0.784281    4.101869
     51          6           0       -0.965167   -1.857069    3.358722
     52          1           0       -0.575004   -2.073343    4.361987
     53          1           0       -0.463630   -0.944323    3.009226
     54          6           0       -0.562230   -3.041797    2.427991
     55          1           0       -1.037054   -3.963866    2.786575
     56          1           0        0.524237   -3.182937    2.452296
     57          6           0       -0.974723   -2.766161    0.996027
     58          8           0       -0.319049   -1.928276    0.269724
     59          7           0       -2.083238   -3.332823    0.503484
     60          1           0       -2.484794   -2.964172   -0.394638
     61          1           0       -2.617807   -3.984545    1.064612
     62         30           0        0.624638   -0.668047   -0.901103
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1738944      0.1062065      0.0891902
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2948.0057248607 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19649 LenP2D=   73642.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.64D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.000535   -0.001097   -0.002056 Ang=  -0.27 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48071020     A.U. after   11 cycles
            NFock= 11  Conv=0.38D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19649 LenP2D=   73642.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000084478    0.000266373   -0.000119030
      3        6           0.000355896    0.001404732   -0.000353002
      4        6          -0.004404569   -0.008797910    0.002507840
      5        8           0.006895708    0.005780360   -0.001858079
      6        8          -0.000388044    0.003064224    0.000072411
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000033981   -0.000105345    0.000599745
      9        6          -0.000259906   -0.000861221   -0.000256081
     10        6           0.000582037    0.001008285   -0.000489521
     11        7           0.000569382   -0.000152897    0.000138640
     12        6           0.000177413    0.000718946   -0.001128495
     13        7          -0.000045263    0.000173739    0.001581388
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000146523    0.000434455   -0.000257188
     16        6          -0.001296372    0.001376805    0.000923462
     17        6           0.000864242   -0.001958795    0.000028343
     18        7          -0.000185250   -0.000677082   -0.000558511
     19        6           0.000177875    0.000287379    0.000504338
     20        7           0.000758728    0.001209231   -0.000333516
     21        1          -0.000372671   -0.000226997    0.000018226
     22        1           0.000141822   -0.000197478    0.000020997
     23        1          -0.000248732   -0.000182823   -0.000139476
     24        1          -0.000149315    0.000046543    0.000094118
     25        1          -0.000330139   -0.000161858    0.000102185
     26        1           0.000026728    0.000006061   -0.000083180
     27        1          -0.000238525   -0.000495041   -0.000098900
     28        1          -0.000093450    0.000345880   -0.000182547
     29        1           0.000104303    0.000152821    0.000061851
     30        1           0.000080568    0.000055401    0.000044594
     31        1           0.000086639   -0.000060312    0.000057221
     32        1          -0.000294814    0.000034198   -0.000313602
     33        1           0.000072253   -0.000107888   -0.000253032
     34        1          -0.000165372   -0.000119481    0.000137791
     35        1          -0.000198731    0.000009954    0.000295109
     36        1           0.000088633    0.000024594    0.000099214
     37        1           0.000026708    0.000140981   -0.000199970
     38        1          -0.000096600    0.000031673   -0.000002788
     39        1           0.000159445    0.000090383   -0.000172719
     40        1           0.000040072   -0.000225591    0.000028051
     41        1          -0.000038531    0.000144424   -0.000157153
     42        1          -0.000126813   -0.000015149    0.000155529
     43        1          -0.000040697    0.000053643   -0.000047879
     44        8           0.002421201    0.003311583    0.006174374
     45        1          -0.000406876   -0.000650667   -0.001324166
     46        1          -0.003527149   -0.003474953   -0.001411160
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000080776    0.000107290   -0.000081692
     49        1          -0.000032697    0.000004005   -0.000114896
     50        1           0.000131946   -0.000045131    0.000044646
     51        6          -0.000338558    0.000106254   -0.000597902
     52        1          -0.000062137   -0.000030250   -0.000156427
     53        1           0.000200557    0.000172533   -0.000078799
     54        6           0.000294956   -0.001057146    0.000214792
     55        1           0.000521370   -0.000131610   -0.000045355
     56        1           0.000130795   -0.000124480    0.000498204
     57        6          -0.003188018    0.003453077   -0.006505112
     58        8           0.005466762   -0.000483103    0.010530057
     59        7          -0.000925465    0.001185381   -0.003365462
     60        1           0.000249108   -0.002251378    0.003198623
     61        1          -0.000394371   -0.000022768   -0.000662323
     62       30          -0.003358065   -0.001878299   -0.007207142
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010530057 RMS     0.001810009

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.012685382 RMS     0.001010138
 Search for a local minimum.
 Step number  49 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   48   49
 DE= -4.19D-04 DEPred=-3.42D-04 R= 1.23D+00
 TightC=F SS=  1.41D+00  RLast= 2.43D-01 DXNew= 4.2426D+00 7.2874D-01
 Trust test= 1.23D+00 RLast= 2.43D-01 DXMaxT set to 2.52D+00
 ITU=  1  1  1  1  1  1  1  1  0 -1  1  1  1  0  1  0  1  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00001   0.00058   0.00242   0.00251   0.00269
     Eigenvalues ---    0.00307   0.00353   0.00379   0.00486   0.00583
     Eigenvalues ---    0.00725   0.00863   0.01078   0.01262   0.01363
     Eigenvalues ---    0.01629   0.01724   0.01842   0.01998   0.02218
     Eigenvalues ---    0.02305   0.02335   0.02351   0.02424   0.02506
     Eigenvalues ---    0.02568   0.02678   0.02718   0.02850   0.03092
     Eigenvalues ---    0.03178   0.03378   0.03495   0.03534   0.03736
     Eigenvalues ---    0.04026   0.04348   0.04428   0.04581   0.04647
     Eigenvalues ---    0.04704   0.04914   0.04998   0.05292   0.05321
     Eigenvalues ---    0.05404   0.05436   0.05454   0.05486   0.05508
     Eigenvalues ---    0.05558   0.05594   0.05613   0.05631   0.05762
     Eigenvalues ---    0.06142   0.07564   0.08455   0.08584   0.08780
     Eigenvalues ---    0.08984   0.09180   0.09395   0.09469   0.09613
     Eigenvalues ---    0.10410   0.11861   0.12051   0.12230   0.12513
     Eigenvalues ---    0.12618   0.12818   0.12917   0.13682   0.14008
     Eigenvalues ---    0.14492   0.15122   0.15649   0.15790   0.15954
     Eigenvalues ---    0.15957   0.15984   0.15991   0.15995   0.15996
     Eigenvalues ---    0.15999   0.16000   0.16006   0.16012   0.16018
     Eigenvalues ---    0.16058   0.16077   0.16117   0.16170   0.16298
     Eigenvalues ---    0.16482   0.16685   0.17314   0.19196   0.19442
     Eigenvalues ---    0.20041   0.21913   0.22113   0.22556   0.22710
     Eigenvalues ---    0.22874   0.23417   0.23794   0.23963   0.24293
     Eigenvalues ---    0.24471   0.25453   0.25942   0.27570   0.28150
     Eigenvalues ---    0.28502   0.28550   0.28593   0.29086   0.29534
     Eigenvalues ---    0.29610   0.31322   0.32480   0.32726   0.33478
     Eigenvalues ---    0.36748   0.36868   0.37015   0.37085   0.37144
     Eigenvalues ---    0.37193   0.37206   0.37220   0.37223   0.37226
     Eigenvalues ---    0.37227   0.37228   0.37229   0.37229   0.37230
     Eigenvalues ---    0.37230   0.37232   0.37233   0.37234   0.37239
     Eigenvalues ---    0.37243   0.37256   0.37268   0.37276   0.37329
     Eigenvalues ---    0.37547   0.37731   0.39676   0.41083   0.42807
     Eigenvalues ---    0.43834   0.44002   0.46629   0.47256   0.47559
     Eigenvalues ---    0.47687   0.47701   0.48837   0.50553   0.51123
     Eigenvalues ---    0.58474   0.59599   0.59864   0.61316   0.63536
     Eigenvalues ---    0.69279   0.77347   1.46134  14.530591000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-9.64999993D-04 EMin= 1.09665162D-05
 Quartic linear search produced a step of  0.56694.
 Iteration  1 RMS(Cart)=  0.04213220 RMS(Int)=  0.00232661
 Iteration  2 RMS(Cart)=  0.00292851 RMS(Int)=  0.00024581
 Iteration  3 RMS(Cart)=  0.00001542 RMS(Int)=  0.00024573
 New curvilinear step failed, DQL= 2.76D-05 SP=-1.46D-04.
 ITry= 1 IFail=1 DXMaxC= 2.51D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03937140 RMS(Int)=  0.00160085
 Iteration  2 RMS(Cart)=  0.00171157 RMS(Int)=  0.00021432
 Iteration  3 RMS(Cart)=  0.00000363 RMS(Int)=  0.00021431
 Iteration  4 RMS(Cart)=  0.00000410 RMS(Int)=  0.00021432
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00021432
 ITry= 2 IFail=0 DXMaxC= 2.37D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440  -0.00065   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106  -0.00037   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735   0.00028   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00041   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114   0.00040   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690  -0.00015   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00057   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00097   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561  -0.00008   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00102   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00029   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750  -0.00048   0.00000   0.00000   0.00000   6.28750
    R1        2.92071  -0.00026  -0.00019   0.00082   0.00052   2.92122
    R2        2.07387   0.00040   0.00016   0.00188   0.00177   2.07564
    R3        2.07556  -0.00016  -0.00028  -0.00033  -0.00040   2.07516
    R4        2.07578  -0.00019  -0.00009  -0.00068  -0.00078   2.07500
    R5        2.92976  -0.00026   0.00065   0.00198   0.00226   2.93201
    R6        2.07612   0.00015  -0.00005   0.00023   0.00016   2.07628
    R7        2.07662  -0.00036   0.00028  -0.00149  -0.00106   2.07556
    R8        2.88210   0.00034  -0.00019   0.00155   0.00110   2.88320
    R9        2.06947  -0.00005  -0.00033  -0.00002  -0.00035   2.06913
   R10        2.07742  -0.00001  -0.00016  -0.00057  -0.00068   2.07674
   R11        2.49338   0.00663   0.00083   0.01308   0.01304   2.50641
   R12        2.41272  -0.00319  -0.00170  -0.00684  -0.00747   2.40525
   R13        2.33206  -0.00183  -0.01064  -0.02843  -0.03628   2.29578
   R14        6.50614   0.00047   0.04583   0.16472   0.19372   6.69986
   R15        2.92926   0.00017  -0.00069  -0.00125  -0.00160   2.92766
   R16        2.07260  -0.00030  -0.00010  -0.00042  -0.00040   2.07220
   R17        2.07076   0.00006   0.00009   0.00036   0.00029   2.07105
   R18        2.07547   0.00010   0.00039  -0.00012   0.00021   2.07568
   R19        2.83460   0.00030  -0.00009   0.00010   0.00013   2.83473
   R20        2.06912  -0.00009  -0.00009  -0.00034  -0.00040   2.06872
   R21        2.07741   0.00003   0.00029   0.00044   0.00068   2.07810
   R22        2.61742  -0.00091  -0.00013  -0.00189  -0.00166   2.61576
   R23        2.65251   0.00038   0.00005   0.00115   0.00105   2.65356
   R24        2.65823  -0.00018  -0.00046  -0.00098  -0.00124   2.65699
   R25        2.04182   0.00010  -0.00020   0.00028   0.00006   2.04187
   R26        2.58326  -0.00010   0.00048   0.00020   0.00065   2.58391
   R27        1.91315  -0.00012  -0.00006  -0.00020  -0.00024   1.91291
   R28        2.54006   0.00005   0.00010   0.00000   0.00012   2.54018
   R29        2.03570  -0.00010   0.00001  -0.00020  -0.00017   2.03553
   R30        3.88754   0.00077   0.00127   0.00665   0.00742   3.89496
   R31        2.93913  -0.00071   0.00031  -0.00236  -0.00192   2.93720
   R32        2.07295  -0.00005  -0.00009   0.00013   0.00003   2.07298
   R33        2.07320  -0.00011   0.00009  -0.00021  -0.00007   2.07313
   R34        2.07105  -0.00007  -0.00011   0.00011   0.00001   2.07106
   R35        2.84771  -0.00073  -0.00038  -0.00036  -0.00072   2.84699
   R36        2.07306  -0.00020  -0.00007  -0.00090  -0.00088   2.07219
   R37        2.07476   0.00006   0.00033   0.00066   0.00092   2.07568
   R38        2.62186  -0.00180   0.00041  -0.00202  -0.00137   2.62049
   R39        2.64855   0.00049  -0.00014   0.00093   0.00067   2.64921
   R40        2.65509  -0.00072   0.00033  -0.00001   0.00034   2.65543
   R41        2.03803  -0.00011  -0.00006  -0.00008  -0.00013   2.03790
   R42        2.59094  -0.00026  -0.00016  -0.00055  -0.00069   2.59025
   R43        1.91519  -0.00018   0.00005  -0.00030  -0.00022   1.91497
   R44        2.53869  -0.00046   0.00022  -0.00092  -0.00061   2.53808
   R45        2.03745   0.00005   0.00004   0.00009   0.00012   2.03757
   R46        3.91736  -0.00035   0.00056   0.00490   0.00499   3.92235
   R47        1.83443   0.00129  -0.00175   0.00014  -0.00140   1.83304
   R48        2.25096  -0.00014   0.00853   0.01052   0.01788   2.26884
   R49        3.72517  -0.00327  -0.00455  -0.02832  -0.02998   3.69519
   R50        2.06715   0.00012  -0.00006  -0.00040  -0.00041   2.06673
   R51        2.07625  -0.00002  -0.00001  -0.00014  -0.00012   2.07613
   R52        2.07266  -0.00004  -0.00016   0.00007  -0.00016   2.07250
   R53        2.91957  -0.00097   0.00078   0.00056   0.00136   2.92094
   R54        2.07487  -0.00016   0.00066  -0.00092  -0.00017   2.07470
   R55        2.07594   0.00027  -0.00037   0.00079   0.00034   2.07628
   R56        2.94712  -0.00007   0.00038  -0.00116  -0.00059   2.94653
   R57        2.07375  -0.00016  -0.00006  -0.00028  -0.00031   2.07344
   R58        2.07089   0.00021  -0.00007   0.00076   0.00061   2.07150
   R59        2.86382   0.00059  -0.00017   0.00109   0.00082   2.86464
   R60        2.43436  -0.00317  -0.00052  -0.00476  -0.00481   2.42955
   R61        2.53005   0.00166   0.00099   0.00260   0.00334   2.53339
   R62        3.70770  -0.00064   0.00286   0.00020   0.00304   3.71073
   R63        1.98536  -0.00374  -0.00166  -0.00770  -0.00859   1.97677
   R64        1.91355  -0.00007  -0.00005  -0.00020  -0.00023   1.91332
    A1        1.93853  -0.00029   0.00044  -0.00281  -0.00203   1.93649
    A2        1.93173   0.00034  -0.00041   0.00401   0.00311   1.93484
    A3        1.94099  -0.00012  -0.00005  -0.00183  -0.00165   1.93934
    A4        1.88070  -0.00001  -0.00026  -0.00026  -0.00055   1.88015
    A5        1.88791   0.00008  -0.00002  -0.00039  -0.00027   1.88764
    A6        1.88173   0.00000   0.00030   0.00134   0.00144   1.88316
    A7        1.99447  -0.00125   0.00116  -0.00527  -0.00401   1.99046
    A8        1.90518   0.00031  -0.00013   0.00081   0.00074   1.90592
    A9        1.91958   0.00037  -0.00042  -0.00004  -0.00032   1.91926
   A10        1.88132   0.00052  -0.00001   0.00404   0.00374   1.88506
   A11        1.89582   0.00031  -0.00038   0.00018  -0.00010   1.89572
   A12        1.86261  -0.00021  -0.00031   0.00072   0.00029   1.86290
   A13        1.99197  -0.00050  -0.00218  -0.00522  -0.00715   1.98481
   A14        1.93521   0.00011  -0.00049  -0.00430  -0.00442   1.93078
   A15        1.89151   0.00048  -0.00043   0.00886   0.00771   1.89922
   A16        1.88404   0.00004   0.00044  -0.00373  -0.00289   1.88115
   A17        1.87252   0.00013   0.00102   0.00521   0.00580   1.87833
   A18        1.88496  -0.00026   0.00192  -0.00032   0.00162   1.88658
   A19        2.02920  -0.00121  -0.00224  -0.00782  -0.00915   2.02005
   A20        2.10640   0.00086   0.00027   0.00579   0.00524   2.11164
   A21        2.14758   0.00035   0.00199   0.00205   0.00390   2.15148
   A22        2.07794  -0.00079   0.00710   0.01505   0.01970   2.09764
   A23        1.51263  -0.00007  -0.00775  -0.03055  -0.03566   1.47697
   A24        1.93577   0.00008   0.00037   0.00175   0.00183   1.93760
   A25        1.92604   0.00004  -0.00031  -0.00091  -0.00113   1.92491
   A26        1.95246  -0.00001   0.00007  -0.00044  -0.00036   1.95210
   A27        1.88731  -0.00008   0.00022  -0.00053  -0.00023   1.88708
   A28        1.88491   0.00005   0.00053   0.00139   0.00177   1.88668
   A29        1.87491  -0.00009  -0.00089  -0.00131  -0.00195   1.87297
   A30        1.95112   0.00062   0.00036   0.00038   0.00092   1.95204
   A31        1.91732  -0.00022  -0.00005  -0.00123  -0.00117   1.91616
   A32        1.91314  -0.00001  -0.00030   0.00117   0.00062   1.91376
   A33        1.89223  -0.00020   0.00002  -0.00056  -0.00054   1.89169
   A34        1.92627  -0.00020  -0.00017   0.00130   0.00094   1.92721
   A35        1.86151  -0.00004   0.00013  -0.00116  -0.00088   1.86063
   A36        2.31144  -0.00048   0.00017  -0.00058  -0.00022   2.31122
   A37        2.13488   0.00051   0.00000   0.00009  -0.00003   2.13485
   A38        1.83565  -0.00003  -0.00001   0.00037   0.00030   1.83595
   A39        1.90580   0.00033   0.00022   0.00039   0.00055   1.90635
   A40        2.26080   0.00000   0.00064   0.00248   0.00286   2.26366
   A41        2.11567  -0.00031  -0.00075  -0.00252  -0.00304   2.11263
   A42        1.90269  -0.00013  -0.00014  -0.00086  -0.00089   1.90180
   A43        2.18750   0.00004  -0.00002   0.00010   0.00003   2.18754
   A44        2.19297   0.00010   0.00018   0.00081   0.00088   2.19385
   A45        1.91252  -0.00004  -0.00013  -0.00009  -0.00016   1.91236
   A46        2.16888  -0.00004   0.00008  -0.00016  -0.00013   2.16875
   A47        2.20137   0.00010   0.00003   0.00069   0.00058   2.20195
   A48        1.86812  -0.00013   0.00005   0.00019   0.00016   1.86828
   A49        2.18717  -0.00118   0.00289  -0.00249   0.00094   2.18812
   A50        2.22687   0.00130  -0.00273   0.00188  -0.00129   2.22558
   A51        1.94041   0.00006  -0.00005  -0.00004  -0.00005   1.94036
   A52        1.93522   0.00013   0.00071   0.00118   0.00179   1.93702
   A53        1.92181   0.00006  -0.00037  -0.00016  -0.00048   1.92133
   A54        1.89681  -0.00012  -0.00047  -0.00171  -0.00203   1.89478
   A55        1.88671  -0.00009   0.00009  -0.00042  -0.00030   1.88641
   A56        1.88116  -0.00004   0.00006   0.00112   0.00104   1.88220
   A57        1.95924  -0.00066   0.00084   0.00156   0.00225   1.96148
   A58        1.90611   0.00001   0.00033   0.00025   0.00057   1.90668
   A59        1.90916   0.00049  -0.00034  -0.00054  -0.00084   1.90832
   A60        1.91153   0.00016  -0.00059  -0.00056  -0.00109   1.91044
   A61        1.91628   0.00022  -0.00030   0.00076   0.00038   1.91666
   A62        1.85878  -0.00020   0.00002  -0.00166  -0.00147   1.85731
   A63        2.28886  -0.00060   0.00103   0.00497   0.00556   2.29441
   A64        2.16502   0.00059  -0.00127  -0.00364  -0.00461   2.16041
   A65        1.82640   0.00002   0.00013  -0.00079  -0.00058   1.82582
   A66        1.91632   0.00025  -0.00021   0.00048   0.00017   1.91649
   A67        2.24015  -0.00002   0.00043   0.00106   0.00138   2.24153
   A68        2.12629  -0.00022  -0.00028  -0.00113  -0.00131   2.12498
   A69        1.90718  -0.00017   0.00002   0.00069   0.00062   1.90780
   A70        2.18789   0.00001   0.00005  -0.00115  -0.00098   2.18692
   A71        2.18804   0.00016  -0.00009   0.00052   0.00038   2.18843
   A72        1.91254  -0.00043   0.00016  -0.00087  -0.00061   1.91193
   A73        2.17089   0.00025  -0.00001   0.00096   0.00084   2.17173
   A74        2.19967   0.00018  -0.00013  -0.00010  -0.00022   2.19945
   A75        1.86232   0.00033  -0.00009   0.00043   0.00027   1.86260
   A76        2.14553  -0.00131   0.00086   0.00127   0.00213   2.14766
   A77        2.23229   0.00108  -0.00192  -0.00099  -0.00292   2.22937
   A78        1.97971  -0.00141   0.00170   0.00294   0.00366   1.98338
   A79        2.23946  -0.00134   0.00125   0.01726   0.01599   2.25546
   A80        1.83902   0.00264   0.00871   0.01430   0.02013   1.85915
   A81        1.32075   0.00097  -0.00753  -0.04522  -0.04827   1.27247
   A82        3.01361  -0.00006  -0.00926   0.00260  -0.00807   3.00553
   A83        1.88819  -0.00008   0.00021   0.00058   0.00072   1.88890
   A84        1.87942   0.00003   0.00021   0.00014   0.00038   1.87980
   A85        1.95341   0.00011  -0.00055  -0.00065  -0.00116   1.95225
   A86        1.87480   0.00007  -0.00010   0.00044   0.00033   1.87512
   A87        1.93656   0.00010  -0.00014   0.00049   0.00026   1.93683
   A88        1.92861  -0.00023   0.00040  -0.00094  -0.00044   1.92818
   A89        1.91553  -0.00033   0.00098   0.00081   0.00168   1.91721
   A90        1.91669  -0.00049  -0.00047  -0.00043  -0.00091   1.91577
   A91        1.98102   0.00151  -0.00186  -0.00165  -0.00320   1.97781
   A92        1.86725   0.00024  -0.00055  -0.00043  -0.00092   1.86633
   A93        1.87955  -0.00055   0.00147   0.00104   0.00237   1.88192
   A94        1.90007  -0.00045   0.00052   0.00075   0.00115   1.90122
   A95        1.90869   0.00107  -0.00066   0.00239   0.00150   1.91018
   A96        1.91851  -0.00096   0.00104  -0.00019   0.00085   1.91936
   A97        1.93416  -0.00032  -0.00047  -0.00638  -0.00619   1.92797
   A98        1.88969  -0.00026  -0.00021  -0.00300  -0.00291   1.88677
   A99        1.92177  -0.00009  -0.00041   0.00001  -0.00042   1.92134
   A100       1.89045   0.00054   0.00074   0.00727   0.00728   1.89773
   A101       2.10890  -0.00268   0.00187   0.00086   0.00259   2.11149
   A102       2.08978   0.00097  -0.00137  -0.00470  -0.00561   2.08417
   A103       2.08207   0.00174  -0.00066   0.00484   0.00369   2.08576
   A104       3.09760  -0.01269  -0.00136  -0.00373  -0.00462   3.09298
   A105       2.07423   0.00107   0.00111   0.00749   0.00785   2.08208
   A106       2.10092   0.00025   0.00021   0.00187   0.00190   2.10281
   A107       2.09183  -0.00124  -0.00151  -0.00988  -0.01040   2.08143
   A108       1.76464   0.00026   0.00076  -0.00750  -0.00610   1.75854
   A109       1.84143   0.00034   0.00330  -0.00293   0.00080   1.84223
   A110       1.99725  -0.00082  -0.00819  -0.00213  -0.01024   1.98701
   A111       2.08595   0.00027   0.00810   0.00704   0.01417   2.10011
   A112       1.94367  -0.00064  -0.00293   0.00272  -0.00050   1.94317
   A113       1.83496   0.00053  -0.00129   0.00200   0.00057   1.83554
    D1       -0.96111  -0.00012   0.00389  -0.00645  -0.00202  -0.96313
    D2        1.14666  -0.00006   0.00456  -0.00420   0.00063   1.14730
    D3       -3.09849   0.00009   0.00387  -0.00288   0.00123  -3.09726
    D4       -3.04945  -0.00014   0.00420  -0.00693  -0.00205  -3.05149
    D5       -0.94168  -0.00009   0.00487  -0.00468   0.00061  -0.94107
    D6        1.09636   0.00006   0.00418  -0.00336   0.00120   1.09756
    D7        1.14250  -0.00029   0.00413  -0.01008  -0.00484   1.13766
    D8       -3.03291  -0.00023   0.00480  -0.00783  -0.00219  -3.03510
    D9       -0.99488  -0.00008   0.00411  -0.00651  -0.00159  -0.99647
   D10       -1.12227   0.00023   0.00384   0.03603   0.03631  -1.08596
   D11        1.00980  -0.00001   0.00244   0.02399   0.02401   1.03381
   D12        3.07581   0.00004   0.00424   0.02652   0.02811   3.10392
   D13        3.03995   0.00027   0.00326   0.03550   0.03527   3.07523
   D14       -1.11116   0.00003   0.00186   0.02346   0.02297  -1.08819
   D15        0.95485   0.00008   0.00366   0.02599   0.02708   0.98193
   D16        1.02801   0.00008   0.00382   0.03244   0.03302   1.06103
   D17       -3.12311  -0.00016   0.00242   0.02040   0.02072  -3.10239
   D18       -1.05710  -0.00011   0.00421   0.02293   0.02483  -1.03227
   D19       -0.92470  -0.00021  -0.01339  -0.04302  -0.05230  -0.97700
   D20        2.22012  -0.00007  -0.01676  -0.05060  -0.06242   2.15770
   D21       -3.08459  -0.00003  -0.01158  -0.03104  -0.03960  -3.12419
   D22        0.06023   0.00011  -0.01495  -0.03862  -0.04971   0.01052
   D23        1.17108   0.00018  -0.01456  -0.03146  -0.04300   1.12808
   D24       -1.96729   0.00032  -0.01794  -0.03904  -0.05311  -2.02040
   D25       -3.04302   0.00020   0.00484   0.00260   0.00736  -3.03566
   D26        0.09526   0.00006   0.00830   0.01039   0.01773   0.11299
   D27        2.91064  -0.00054   0.00421  -0.00258   0.00230   2.91294
   D28       -0.22750  -0.00039   0.00062  -0.01067  -0.00857  -0.23607
   D29       -1.39045   0.00041  -0.05034  -0.12884  -0.16588  -1.55633
   D30        0.80317   0.00122  -0.00252   0.04587   0.03973   0.84289
   D31       -0.98258  -0.00008   0.01282  -0.00417   0.00906  -0.97352
   D32        1.11888  -0.00007   0.01305  -0.00547   0.00819   1.12706
   D33       -3.12427  -0.00025   0.01300  -0.00691   0.00680  -3.11747
   D34       -3.07368  -0.00006   0.01251  -0.00405   0.00890  -3.06478
   D35       -0.97222  -0.00005   0.01274  -0.00534   0.00803  -0.96420
   D36        1.06782  -0.00022   0.01269  -0.00678   0.00663   1.07445
   D37        1.12312   0.00004   0.01379  -0.00150   0.01234   1.13546
   D38       -3.05861   0.00004   0.01402  -0.00279   0.01147  -3.04715
   D39       -1.01857  -0.00013   0.01398  -0.00423   0.01008  -1.00850
   D40        1.99485  -0.00008   0.01597   0.01002   0.02510   2.01995
   D41       -1.08548  -0.00007   0.01193   0.01311   0.02382  -1.06166
   D42       -0.12120  -0.00007   0.01580   0.01170   0.02634  -0.09486
   D43        3.08166  -0.00006   0.01176   0.01479   0.02506   3.10672
   D44       -2.15415   0.00020   0.01572   0.01270   0.02719  -2.12695
   D45        1.04871   0.00021   0.01168   0.01579   0.02591   1.07463
   D46       -3.08805   0.00037  -0.00370   0.00993   0.00520  -3.08285
   D47        0.09974   0.00001  -0.00627   0.00115  -0.00526   0.09448
   D48       -0.00009   0.00039  -0.00016   0.00722   0.00632   0.00622
   D49       -3.09548   0.00002  -0.00273  -0.00156  -0.00414  -3.09963
   D50        3.09431  -0.00013   0.00273  -0.00331  -0.00022   3.09409
   D51       -0.05398   0.00002   0.00491   0.00471   0.00917  -0.04481
   D52       -0.00045  -0.00011  -0.00037  -0.00091  -0.00119  -0.00164
   D53        3.13445   0.00005   0.00182   0.00710   0.00821  -3.14053
   D54        0.00061  -0.00053   0.00064  -0.01101  -0.00924  -0.00863
   D55       -3.09538  -0.00050  -0.00362  -0.00189  -0.00527  -3.10066
   D56        3.10053  -0.00019   0.00300  -0.00294   0.00033   3.10086
   D57        0.00454  -0.00016  -0.00125   0.00618   0.00430   0.00884
   D58        0.00085  -0.00023   0.00079  -0.00604  -0.00462  -0.00377
   D59        3.11323   0.00026   0.00020   0.00960   0.00883   3.12205
   D60       -3.13402  -0.00038  -0.00140  -0.01409  -0.01406   3.13511
   D61       -0.02165   0.00011  -0.00199   0.00156  -0.00060  -0.02225
   D62       -0.00089   0.00046  -0.00087   0.01036   0.00842   0.00753
   D63        3.09374   0.00034   0.00374   0.00082   0.00442   3.09816
   D64       -3.11258  -0.00004  -0.00027  -0.00563  -0.00534  -3.11792
   D65       -0.01795  -0.00015   0.00434  -0.01517  -0.00934  -0.02729
   D66        2.91062   0.00036  -0.00094  -0.01878  -0.01796   2.89266
   D67        0.72661  -0.00021  -0.01179  -0.02184  -0.03132   0.69528
   D68       -1.28168  -0.00064  -0.00805  -0.02132  -0.02724  -1.30893
   D69       -0.17594   0.00046  -0.00622  -0.00770  -0.01323  -0.18917
   D70       -2.35995  -0.00012  -0.01706  -0.01076  -0.02660  -2.38655
   D71        1.91494  -0.00055  -0.01332  -0.01024  -0.02252   1.89243
   D72       -1.01852  -0.00021  -0.00193  -0.01493  -0.01535  -1.03388
   D73        3.14118   0.00002  -0.00197  -0.01543  -0.01586   3.12532
   D74        1.11314  -0.00003  -0.00199  -0.01329  -0.01395   1.09919
   D75        1.09374  -0.00024  -0.00207  -0.01631  -0.01674   1.07700
   D76       -1.02974  -0.00001  -0.00211  -0.01682  -0.01725  -1.04699
   D77       -3.05779  -0.00006  -0.00213  -0.01467  -0.01534  -3.07313
   D78       -3.10910  -0.00017  -0.00178  -0.01427  -0.01463  -3.12373
   D79        1.05060   0.00005  -0.00182  -0.01478  -0.01513   1.03547
   D80       -0.97744   0.00001  -0.00184  -0.01263  -0.01322  -0.99066
   D81       -1.11946   0.00024  -0.01229  -0.05997  -0.06628  -1.18575
   D82        1.92708   0.00050  -0.01408  -0.05126  -0.06023   1.86685
   D83        1.00092  -0.00008  -0.01172  -0.05899  -0.06482   0.93610
   D84       -2.23572   0.00018  -0.01351  -0.05028  -0.05877  -2.29449
   D85        3.03611  -0.00009  -0.01221  -0.06088  -0.06701   2.96910
   D86       -0.20053   0.00016  -0.01400  -0.05217  -0.06095  -0.26149
   D87        3.05563  -0.00008   0.00029  -0.00761  -0.00651   3.04912
   D88       -0.11731   0.00013  -0.00224   0.00732   0.00437  -0.11294
   D89       -0.00459  -0.00033   0.00189  -0.01488  -0.01147  -0.01606
   D90        3.10565  -0.00012  -0.00064   0.00006  -0.00058   3.10507
   D91       -3.06655   0.00005  -0.00019   0.00480   0.00413  -3.06242
   D92        0.08734  -0.00004   0.00170  -0.00028   0.00146   0.08880
   D93        0.00110   0.00021  -0.00152   0.01191   0.00918   0.01029
   D94       -3.12819   0.00012   0.00038   0.00682   0.00651  -3.12168
   D95        0.00645   0.00034  -0.00159   0.01256   0.00969   0.01614
   D96       -2.84595  -0.00023   0.00257   0.01047   0.01197  -2.83398
   D97       -3.10620   0.00014   0.00073  -0.00127  -0.00040  -3.10660
   D98        0.32458  -0.00042   0.00489  -0.00336   0.00188   0.32647
   D99        0.00293  -0.00001   0.00059  -0.00456  -0.00352  -0.00059
   D100       3.13138  -0.00013   0.00173  -0.00585  -0.00351   3.12787
   D101       3.13222   0.00008  -0.00130   0.00051  -0.00086   3.13136
   D102      -0.02251  -0.00005  -0.00016  -0.00078  -0.00085  -0.02336
   D103      -0.00566  -0.00020   0.00059  -0.00477  -0.00368  -0.00934
   D104       2.82773  -0.00013  -0.00322  -0.00202  -0.00495   2.82278
   D105      -3.13384  -0.00007  -0.00057  -0.00346  -0.00370  -3.13754
   D106      -0.30045  -0.00001  -0.00438  -0.00072  -0.00497  -0.30542
   D107       0.97940   0.00029   0.00245   0.02535   0.02523   1.00464
   D108       2.98830   0.00103   0.01088   0.01971   0.02865   3.01695
   D109      -1.14933   0.00141   0.01307   0.03094   0.04098  -1.10835
   D110      -1.80871  -0.00013   0.00707   0.02243   0.02719  -1.78153
   D111       0.20018   0.00061   0.01551   0.01679   0.03061   0.23079
   D112       2.34574   0.00099   0.01769   0.02802   0.04293   2.38868
   D113      -0.64562  -0.00057   0.00031  -0.01572  -0.01168  -0.65730
   D114       1.71536   0.00036   0.02090   0.04049   0.05848   1.77384
   D115       2.32248   0.00015   0.04944   0.19130   0.22144   2.54391
   D116      -0.20939   0.00074   0.03603   0.14489   0.16672  -0.04266
   D117       2.92443   0.00038  -0.00600  -0.06222  -0.06215   2.86228
   D118       0.95648  -0.00034  -0.01358  -0.05434  -0.06265   0.89383
   D119      -1.24141  -0.00014  -0.01441  -0.06511  -0.07321  -1.31463
   D120      -0.95089   0.00002   0.01116  -0.01345  -0.00123  -0.95212
   D121      -2.91884  -0.00070   0.00358  -0.00557  -0.00173  -2.92057
   D122       1.16646  -0.00050   0.00274  -0.01633  -0.01229   1.15416
   D123       3.12579  -0.00017   0.00133  -0.00646  -0.00447   3.12132
   D124       1.07774   0.00003   0.00169  -0.00616  -0.00380   1.07394
   D125      -1.05347  -0.00009   0.00266  -0.00566  -0.00239  -1.05586
   D126      -1.04631  -0.00012   0.00112  -0.00582  -0.00417  -1.05048
   D127      -3.09436   0.00007   0.00148  -0.00552  -0.00350  -3.09786
   D128       1.05762  -0.00005   0.00246  -0.00502  -0.00209   1.05553
   D129       1.03133  -0.00013   0.00116  -0.00556  -0.00388   1.02746
   D130      -1.01671   0.00007   0.00152  -0.00526  -0.00321  -1.01992
   D131       3.13527  -0.00005   0.00249  -0.00476  -0.00180   3.13347
   D132      -1.02831  -0.00033   0.00206  -0.01229  -0.00902  -1.03733
   D133      -3.10068  -0.00008   0.00210  -0.00995  -0.00687  -3.10756
   D134       1.09341   0.00007   0.00080  -0.01482  -0.01254   1.08087
   D135       1.09581  -0.00017   0.00315  -0.01159  -0.00728   1.08854
   D136      -0.97656   0.00008   0.00319  -0.00925  -0.00513  -0.98169
   D137      -3.06565   0.00023   0.00190  -0.01412  -0.01080  -3.07645
   D138       3.11446  -0.00041   0.00356  -0.01116  -0.00650   3.10796
   D139       1.04209  -0.00016   0.00360  -0.00882  -0.00435   1.03774
   D140      -1.04701  -0.00001   0.00230  -0.01369  -0.01002  -1.05703
   D141       1.30830  -0.00109   0.00480   0.00601   0.01013   1.31843
   D142      -1.75777  -0.00165   0.00743  -0.00957  -0.00121  -1.75898
   D143      -2.86087  -0.00001   0.00339   0.00482   0.00768  -2.85319
   D144       0.35624  -0.00057   0.00601  -0.01076  -0.00366   0.35259
   D145      -0.79753  -0.00006   0.00333   0.00550   0.00825  -0.78928
   D146       2.41958  -0.00062   0.00596  -0.01008  -0.00310   2.41649
   D147      -3.13334  -0.00216  -0.01463  -0.00888  -0.02259   3.12725
   D148      -0.06694  -0.00163  -0.01727   0.00623  -0.01163  -0.07857
   D149       2.88830   0.00043  -0.00354   0.01613   0.01096   2.89926
   D150      -0.06055   0.00007  -0.00226   0.02026   0.01595  -0.04460
   D151      -0.17893   0.00006  -0.00106   0.00096  -0.00018  -0.17911
   D152      -3.12779  -0.00029   0.00022   0.00508   0.00482  -3.12298
   D153       1.96684  -0.00099   0.01566  -0.00578   0.01054   1.97738
   D154      -2.32865  -0.00161   0.00938  -0.01480  -0.00384  -2.33249
   D155      -0.04522  -0.00130   0.01673  -0.00240   0.01444  -0.03078
         Item               Value     Threshold  Converged?
 Maximum Force            0.012568     0.000450     NO 
 RMS     Force            0.001023     0.000300     NO 
 Maximum Displacement     0.237259     0.001800     NO 
 RMS     Displacement     0.039119     0.001200     NO 
 Predicted change in Energy=-5.501332D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.232007    0.726772    1.052112
      2          6           0       -4.717797    1.146028   -0.354254
      3          6           0       -4.799971   -0.024265   -1.369628
      4          6           0       -3.455019   -0.686540   -1.653052
      5          8           0       -2.493954    0.121261   -2.080813
      6          8           0       -3.289219   -1.935836   -1.474740
      7          6           0       -1.369023    5.017176    1.656655
      8          6           0       -1.225956    4.604143    0.170345
      9          6           0       -0.383917    3.372860    0.011789
     10          6           0       -0.668384    2.100598   -0.453440
     11          7           0        0.957690    3.322758    0.423332
     12          6           0        1.441754    2.062214    0.208065
     13          7           0        0.474300    1.292383   -0.319461
     14          6           0        5.951045    1.179376    1.363766
     15          6           0        5.981298   -0.282178    0.835751
     16          6           0        4.777018   -0.612813   -0.006934
     17          6           0        3.436178   -0.746829    0.320391
     18          7           0        4.817081   -0.758436   -1.400678
     19          6           0        3.545461   -0.956610   -1.872413
     20          7           0        2.678961   -0.947112   -0.846260
     21          1           0       -4.856878   -0.079555    1.459317
     22          1           0       -4.280483    1.572585    1.750777
     23          1           0       -3.193043    0.372688    1.022483
     24          1           0       -5.717070    1.595389   -0.272319
     25          1           0       -4.055498    1.920272   -0.764442
     26          1           0       -5.485166   -0.799122   -1.010478
     27          1           0       -5.188937    0.360139   -2.322863
     28          1           0       -1.770880    4.192308    2.257115
     29          1           0       -2.050526    5.870370    1.750090
     30          1           0       -0.406479    5.318502    2.091631
     31          1           0       -2.214379    4.403678   -0.255384
     32          1           0       -0.798864    5.437859   -0.405684
     33          1           0       -1.576044    1.713696   -0.893855
     34          1           0        1.478418    4.096117    0.817602
     35          1           0        2.452435    1.756263    0.420626
     36          1           0        5.915939    1.898901    0.536479
     37          1           0        5.079470    1.346069    2.008822
     38          1           0        6.850643    1.384580    1.955150
     39          1           0        6.032891   -0.972658    1.686048
     40          1           0        6.898550   -0.439215    0.252248
     41          1           0        2.979769   -0.730143    1.297315
     42          1           0        5.655943   -0.730538   -1.968501
     43          1           0        3.294456   -1.085531   -2.913073
     44          8           0       -0.323611   -0.770354   -2.630619
     45          1           0       -0.293195   -1.461793   -3.310244
     46          1           0       -1.425417   -0.334998   -2.435747
     47          6           0       -2.454354   -1.662407    3.420433
     48          1           0       -2.872710   -1.409698    2.442054
     49          1           0       -2.975807   -2.552858    3.797521
     50          1           0       -2.680722   -0.835001    4.103769
     51          6           0       -0.929176   -1.903114    3.349314
     52          1           0       -0.541076   -2.133405    4.350158
     53          1           0       -0.423768   -0.987331    3.013021
     54          6           0       -0.532981   -3.076561    2.402068
     55          1           0       -1.006055   -4.003120    2.750749
     56          1           0        0.553466   -3.221327    2.419526
     57          6           0       -0.961363   -2.776838    0.979176
     58          8           0       -0.310432   -1.937303    0.255021
     59          7           0       -2.077164   -3.340515    0.494927
     60          1           0       -2.492024   -2.974074   -0.392684
     61          1           0       -2.610082   -3.991290    1.058504
     62         30           0        0.622932   -0.672984   -0.922347
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1741154      0.1060757      0.0891782
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2948.0720044521 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19642 LenP2D=   73647.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.64D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999987   -0.004738   -0.001793   -0.000336 Ang=  -0.58 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48135201     A.U. after   11 cycles
            NFock= 11  Conv=0.53D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19642 LenP2D=   73647.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000272989    0.000097759    0.000036443
      3        6           0.000276888    0.000381316    0.000015359
      4        6          -0.001799059   -0.004041362    0.001662551
      5        8           0.002484154    0.003888249   -0.001379970
      6        8           0.000380658    0.001166099    0.000269343
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000109273   -0.000059631    0.000130557
      9        6           0.000188564    0.000037550   -0.000166877
     10        6          -0.000155558   -0.000085467   -0.000007829
     11        7           0.000249529   -0.000394043   -0.000116625
     12        6          -0.000582514    0.000553254    0.000003554
     13        7           0.001332973    0.000008113    0.000599159
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000059776   -0.000141622   -0.000236685
     16        6          -0.000408379   -0.000071206    0.000357163
     17        6           0.000058583   -0.000505423    0.000086574
     18        7           0.000123851    0.000133142   -0.000821352
     19        6           0.000187355    0.000291100    0.000546225
     20        7           0.000123054    0.000312683   -0.000078050
     21        1           0.000079354    0.000128460   -0.000108571
     22        1           0.000170649    0.000030496   -0.000117670
     23        1          -0.000094488   -0.000138295   -0.000086919
     24        1          -0.000125302   -0.000185486   -0.000192980
     25        1          -0.000065728    0.000174424    0.000026999
     26        1          -0.000138030   -0.000113322   -0.000011920
     27        1          -0.000039425   -0.000031964    0.000151974
     28        1          -0.000081244    0.000219217   -0.000152793
     29        1           0.000124926    0.000075951    0.000111935
     30        1           0.000026200   -0.000085150    0.000176185
     31        1          -0.000012136   -0.000163742   -0.000118570
     32        1          -0.000338567   -0.000114913   -0.000114459
     33        1          -0.000079867    0.000111602   -0.000243194
     34        1          -0.000029527   -0.000024378   -0.000049436
     35        1          -0.000064290    0.000000938    0.000136532
     36        1           0.000085539    0.000116631    0.000100965
     37        1           0.000023563   -0.000070027   -0.000037464
     38        1          -0.000098378    0.000101336   -0.000023671
     39        1          -0.000000420   -0.000012022    0.000015866
     40        1          -0.000236269   -0.000201445    0.000102258
     41        1           0.000019086    0.000186445   -0.000050064
     42        1          -0.000058868    0.000049389    0.000055693
     43        1           0.000058510    0.000026771   -0.000007553
     44        8           0.002840012    0.001915825    0.003076235
     45        1           0.000159737   -0.000949806   -0.001579045
     46        1          -0.003892142   -0.002758713    0.000026254
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000267725    0.000141284   -0.000055819
     49        1          -0.000052632   -0.000011073   -0.000108073
     50        1           0.000060188   -0.000035650    0.000071516
     51        6          -0.000746231    0.000260497   -0.000349842
     52        1          -0.000166728   -0.000133641   -0.000121404
     53        1           0.000168174    0.000034535   -0.000177967
     54        6           0.000090542   -0.000432092    0.000503673
     55        1           0.000287517   -0.000063500    0.000021146
     56        1          -0.000040202    0.000172975   -0.000172882
     57        6          -0.003768923    0.000162095   -0.006387049
     58        8           0.005895943    0.000417510    0.009754510
     59        7          -0.000602135    0.001191675   -0.002660777
     60        1           0.000345757   -0.000605308    0.002183865
     61        1          -0.000078554   -0.000167574   -0.000269660
     62       30          -0.002563710   -0.000952182   -0.005113433
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009754510 RMS     0.001342685

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.014281583 RMS     0.001040525
 Search for a local minimum.
 Step number  50 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   49   50
 DE= -6.42D-04 DEPred=-5.50D-04 R= 1.17D+00
 TightC=F SS=  1.41D+00  RLast= 4.87D-01 DXNew= 4.2426D+00 1.4609D+00
 Trust test= 1.17D+00 RLast= 4.87D-01 DXMaxT set to 2.52D+00
 ITU=  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  0  1  0  1  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00001   0.00048   0.00241   0.00252   0.00272
     Eigenvalues ---    0.00308   0.00352   0.00377   0.00487   0.00586
     Eigenvalues ---    0.00700   0.00889   0.01079   0.01226   0.01356
     Eigenvalues ---    0.01644   0.01726   0.01796   0.02015   0.02203
     Eigenvalues ---    0.02305   0.02318   0.02354   0.02423   0.02496
     Eigenvalues ---    0.02558   0.02669   0.02718   0.02940   0.03097
     Eigenvalues ---    0.03161   0.03327   0.03490   0.03564   0.03849
     Eigenvalues ---    0.04033   0.04346   0.04438   0.04543   0.04592
     Eigenvalues ---    0.04706   0.04920   0.04937   0.05284   0.05329
     Eigenvalues ---    0.05395   0.05422   0.05454   0.05481   0.05511
     Eigenvalues ---    0.05563   0.05585   0.05622   0.05636   0.05703
     Eigenvalues ---    0.06237   0.07431   0.08427   0.08538   0.08664
     Eigenvalues ---    0.08912   0.09223   0.09408   0.09441   0.09652
     Eigenvalues ---    0.10630   0.11926   0.12037   0.12303   0.12496
     Eigenvalues ---    0.12680   0.12826   0.12938   0.13790   0.14114
     Eigenvalues ---    0.14567   0.15180   0.15637   0.15764   0.15959
     Eigenvalues ---    0.15980   0.15989   0.15996   0.15997   0.15997
     Eigenvalues ---    0.16000   0.16001   0.16007   0.16023   0.16042
     Eigenvalues ---    0.16065   0.16079   0.16097   0.16178   0.16298
     Eigenvalues ---    0.16582   0.16730   0.17426   0.19170   0.19424
     Eigenvalues ---    0.19981   0.21941   0.22119   0.22565   0.22708
     Eigenvalues ---    0.22896   0.23488   0.23797   0.23953   0.24321
     Eigenvalues ---    0.24573   0.25431   0.25752   0.27598   0.28252
     Eigenvalues ---    0.28541   0.28573   0.28808   0.29091   0.29590
     Eigenvalues ---    0.29925   0.31391   0.32478   0.32736   0.33556
     Eigenvalues ---    0.36733   0.36867   0.37002   0.37107   0.37158
     Eigenvalues ---    0.37201   0.37209   0.37221   0.37222   0.37227
     Eigenvalues ---    0.37228   0.37229   0.37229   0.37229   0.37230
     Eigenvalues ---    0.37230   0.37232   0.37234   0.37235   0.37243
     Eigenvalues ---    0.37252   0.37259   0.37270   0.37278   0.37331
     Eigenvalues ---    0.37582   0.37753   0.39852   0.41540   0.43187
     Eigenvalues ---    0.43772   0.43849   0.46778   0.47362   0.47493
     Eigenvalues ---    0.47690   0.47708   0.48462   0.50565   0.51118
     Eigenvalues ---    0.58504   0.59592   0.59859   0.61249   0.63776
     Eigenvalues ---    0.69063   0.77136   1.47314  14.291621000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.88716499D-04 EMin= 1.32161509D-05
 Quartic linear search produced a step of  0.65334.
 Iteration  1 RMS(Cart)=  0.05579846 RMS(Int)=  0.00794170
 Iteration  2 RMS(Cart)=  0.01471247 RMS(Int)=  0.00055373
 Iteration  3 RMS(Cart)=  0.00013963 RMS(Int)=  0.00054587
 Iteration  4 RMS(Cart)=  0.00000008 RMS(Int)=  0.00054587
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00034   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00019   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735   0.00032   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00035   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114  -0.00013   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690  -0.00029   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00064   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00038   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561  -0.00002   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00164   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00060   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750  -0.00091   0.00000   0.00000   0.00000   6.28750
    R1        2.92122  -0.00058   0.00034  -0.00196  -0.00171   2.91952
    R2        2.07564  -0.00017   0.00116  -0.00060   0.00039   2.07603
    R3        2.07516  -0.00006  -0.00026   0.00001   0.00016   2.07532
    R4        2.07500  -0.00004  -0.00051   0.00019  -0.00051   2.07449
    R5        2.93201  -0.00057   0.00147   0.00016   0.00124   2.93325
    R6        2.07628   0.00003   0.00010  -0.00011  -0.00001   2.07627
    R7        2.07556   0.00007  -0.00069   0.00039  -0.00030   2.07526
    R8        2.88320   0.00002   0.00072  -0.00126  -0.00079   2.88240
    R9        2.06913   0.00017  -0.00023   0.00049   0.00027   2.06940
   R10        2.07674  -0.00014  -0.00044  -0.00102  -0.00147   2.07527
   R11        2.50641   0.00309   0.00852   0.00217   0.01204   2.51846
   R12        2.40525  -0.00119  -0.00488  -0.00261  -0.00638   2.39886
   R13        2.29578  -0.00029  -0.02370  -0.00892  -0.03249   2.26329
   R14        6.69986  -0.00008   0.12657   0.15726   0.28258   6.98244
   R15        2.92766   0.00054  -0.00104  -0.00145  -0.00198   2.92568
   R16        2.07220  -0.00020  -0.00026   0.00001  -0.00010   2.07211
   R17        2.07105  -0.00001   0.00019  -0.00008  -0.00015   2.07091
   R18        2.07568   0.00009   0.00014  -0.00010  -0.00013   2.07555
   R19        2.83473   0.00030   0.00008  -0.00030   0.00006   2.83480
   R20        2.06872   0.00009  -0.00026   0.00037   0.00011   2.06883
   R21        2.07810  -0.00019   0.00045  -0.00047  -0.00002   2.07808
   R22        2.61576  -0.00028  -0.00109  -0.00010  -0.00081   2.61495
   R23        2.65356   0.00014   0.00069  -0.00009   0.00052   2.65408
   R24        2.65699   0.00019  -0.00081  -0.00022  -0.00079   2.65620
   R25        2.04187   0.00015   0.00004   0.00028   0.00032   2.04219
   R26        2.58391  -0.00011   0.00042  -0.00061  -0.00025   2.58366
   R27        1.91291  -0.00005  -0.00016  -0.00010  -0.00025   1.91266
   R28        2.54018  -0.00013   0.00008  -0.00042  -0.00030   2.53988
   R29        2.03553  -0.00002  -0.00011   0.00003  -0.00008   2.03545
   R30        3.89496   0.00032   0.00485   0.00104   0.00626   3.90121
   R31        2.93720  -0.00019  -0.00126   0.00144  -0.00005   2.93716
   R32        2.07298   0.00001   0.00002   0.00008   0.00010   2.07308
   R33        2.07313  -0.00005  -0.00004  -0.00014  -0.00013   2.07300
   R34        2.07106  -0.00007   0.00001  -0.00010  -0.00002   2.07103
   R35        2.84699  -0.00074  -0.00047  -0.00061  -0.00116   2.84583
   R36        2.07219   0.00002  -0.00057  -0.00034  -0.00092   2.07127
   R37        2.07568  -0.00022   0.00060  -0.00055   0.00006   2.07574
   R38        2.62049  -0.00120  -0.00089  -0.00038  -0.00123   2.61927
   R39        2.64921   0.00055   0.00043   0.00073   0.00110   2.65031
   R40        2.65543  -0.00083   0.00022  -0.00035  -0.00013   2.65530
   R41        2.03790  -0.00005  -0.00009   0.00004  -0.00005   2.03785
   R42        2.59025  -0.00002  -0.00045  -0.00071  -0.00124   2.58901
   R43        1.91497  -0.00008  -0.00014  -0.00005  -0.00020   1.91477
   R44        2.53808  -0.00003  -0.00040   0.00011  -0.00028   2.53780
   R45        2.03757   0.00000   0.00008  -0.00010  -0.00002   2.03755
   R46        3.92235  -0.00065   0.00326   0.00044   0.00370   3.92605
   R47        1.83304   0.00161  -0.00091   0.00164   0.00160   1.83464
   R48        2.26884   0.00216   0.01168   0.01597   0.02765   2.29649
   R49        3.69519  -0.00140  -0.01959  -0.00593  -0.02536   3.66983
   R50        2.06673   0.00016  -0.00027   0.00006  -0.00018   2.06656
   R51        2.07613   0.00001  -0.00008  -0.00011  -0.00014   2.07599
   R52        2.07250   0.00000  -0.00011   0.00006  -0.00023   2.07227
   R53        2.92094  -0.00125   0.00089  -0.00092   0.00016   2.92110
   R54        2.07470  -0.00012  -0.00011  -0.00038  -0.00049   2.07420
   R55        2.07628   0.00016   0.00022   0.00029   0.00051   2.07680
   R56        2.94653   0.00057  -0.00038   0.00152   0.00131   2.94785
   R57        2.07344  -0.00009  -0.00020  -0.00003  -0.00024   2.07321
   R58        2.07150  -0.00009   0.00040  -0.00058  -0.00018   2.07131
   R59        2.86464   0.00055   0.00054   0.00066   0.00124   2.86589
   R60        2.42955  -0.00216  -0.00314   0.00000  -0.00314   2.42641
   R61        2.53339   0.00045   0.00218  -0.00210   0.00008   2.53347
   R62        3.71073  -0.00082   0.00198   0.00619   0.00818   3.71891
   R63        1.97677  -0.00225  -0.00561  -0.00043  -0.00604   1.97073
   R64        1.91332   0.00002  -0.00015  -0.00005  -0.00020   1.91312
    A1        1.93649  -0.00007  -0.00133  -0.00027  -0.00148   1.93501
    A2        1.93484  -0.00005   0.00203  -0.00106   0.00077   1.93561
    A3        1.93934  -0.00006  -0.00108  -0.00120  -0.00214   1.93720
    A4        1.88015   0.00012  -0.00036   0.00156   0.00104   1.88120
    A5        1.88764   0.00001  -0.00018   0.00032   0.00037   1.88802
    A6        1.88316   0.00006   0.00094   0.00079   0.00159   1.88476
    A7        1.99046  -0.00067  -0.00262  -0.00102  -0.00463   1.98583
    A8        1.90592   0.00029   0.00049   0.00133   0.00217   1.90810
    A9        1.91926   0.00022  -0.00021  -0.00015  -0.00007   1.91919
   A10        1.88506   0.00003   0.00244  -0.00221   0.00048   1.88555
   A11        1.89572   0.00026  -0.00007   0.00172   0.00191   1.89763
   A12        1.86290  -0.00010   0.00019   0.00038   0.00044   1.86334
   A13        1.98481   0.00030  -0.00467  -0.00337  -0.00877   1.97605
   A14        1.93078   0.00000  -0.00289  -0.00044  -0.00339   1.92739
   A15        1.89922  -0.00018   0.00504  -0.00189   0.00355   1.90278
   A16        1.88115  -0.00008  -0.00189   0.00089  -0.00088   1.88027
   A17        1.87833  -0.00007   0.00379   0.00219   0.00622   1.88455
   A18        1.88658   0.00001   0.00106   0.00304   0.00402   1.89059
   A19        2.02005  -0.00066  -0.00598  -0.00390  -0.00982   2.01023
   A20        2.11164   0.00015   0.00342   0.00176   0.00449   2.11613
   A21        2.15148   0.00051   0.00255   0.00215   0.00528   2.15676
   A22        2.09764  -0.00166   0.01287   0.00859   0.02009   2.11773
   A23        1.47697   0.00055  -0.02330  -0.02268  -0.04725   1.42972
   A24        1.93760  -0.00006   0.00120  -0.00052   0.00042   1.93802
   A25        1.92491   0.00013  -0.00074   0.00006  -0.00070   1.92421
   A26        1.95210   0.00015  -0.00024   0.00074   0.00043   1.95253
   A27        1.88708  -0.00007  -0.00015  -0.00005  -0.00013   1.88695
   A28        1.88668  -0.00004   0.00116  -0.00003   0.00114   1.88782
   A29        1.87297  -0.00012  -0.00127  -0.00021  -0.00120   1.87177
   A30        1.95204   0.00055   0.00060  -0.00033   0.00073   1.95277
   A31        1.91616  -0.00012  -0.00076   0.00060  -0.00017   1.91599
   A32        1.91376  -0.00002   0.00040  -0.00034  -0.00023   1.91353
   A33        1.89169  -0.00024  -0.00035  -0.00012  -0.00059   1.89109
   A34        1.92721  -0.00018   0.00062   0.00033   0.00082   1.92804
   A35        1.86063  -0.00002  -0.00058  -0.00012  -0.00065   1.85998
   A36        2.31122  -0.00047  -0.00014  -0.00024  -0.00006   2.31116
   A37        2.13485   0.00063  -0.00002   0.00005  -0.00024   2.13461
   A38        1.83595  -0.00016   0.00019   0.00035   0.00048   1.83643
   A39        1.90635   0.00018   0.00036  -0.00048  -0.00017   1.90618
   A40        2.26366  -0.00021   0.00187   0.00012   0.00198   2.26564
   A41        2.11263   0.00003  -0.00199   0.00037  -0.00162   2.11101
   A42        1.90180   0.00008  -0.00058  -0.00029  -0.00083   1.90097
   A43        2.18754  -0.00006   0.00002  -0.00005  -0.00009   2.18744
   A44        2.19385  -0.00003   0.00057   0.00032   0.00082   2.19467
   A45        1.91236   0.00004  -0.00010   0.00022   0.00027   1.91263
   A46        2.16875  -0.00005  -0.00009  -0.00044  -0.00064   2.16812
   A47        2.20195   0.00002   0.00038   0.00015   0.00042   2.20237
   A48        1.86828  -0.00014   0.00011   0.00025   0.00021   1.86849
   A49        2.18812  -0.00158   0.00062  -0.00091   0.00045   2.18857
   A50        2.22558   0.00173  -0.00084   0.00081  -0.00063   2.22495
   A51        1.94036   0.00022  -0.00003   0.00201   0.00205   1.94241
   A52        1.93702  -0.00016   0.00117  -0.00181  -0.00060   1.93642
   A53        1.92133   0.00015  -0.00032   0.00079   0.00051   1.92184
   A54        1.89478  -0.00002  -0.00133  -0.00021  -0.00157   1.89321
   A55        1.88641  -0.00017  -0.00020  -0.00066  -0.00091   1.88551
   A56        1.88220  -0.00003   0.00068  -0.00017   0.00042   1.88262
   A57        1.96148  -0.00088   0.00147  -0.00008   0.00132   1.96280
   A58        1.90668   0.00000   0.00037  -0.00024   0.00018   1.90686
   A59        1.90832   0.00065  -0.00055   0.00159   0.00103   1.90936
   A60        1.91044   0.00024  -0.00071  -0.00149  -0.00218   1.90825
   A61        1.91666   0.00020   0.00025   0.00033   0.00059   1.91725
   A62        1.85731  -0.00017  -0.00096  -0.00011  -0.00108   1.85624
   A63        2.29441  -0.00135   0.00363  -0.00005   0.00365   2.29806
   A64        2.16041   0.00112  -0.00301  -0.00131  -0.00444   2.15597
   A65        1.82582   0.00023  -0.00038   0.00067   0.00031   1.82612
   A66        1.91649   0.00017   0.00011  -0.00012  -0.00007   1.91642
   A67        2.24153  -0.00010   0.00090   0.00027   0.00118   2.24271
   A68        2.12498  -0.00008  -0.00085  -0.00019  -0.00104   2.12395
   A69        1.90780  -0.00046   0.00041  -0.00105  -0.00066   1.90713
   A70        2.18692   0.00020  -0.00064   0.00034  -0.00029   2.18663
   A71        2.18843   0.00025   0.00025   0.00066   0.00092   2.18934
   A72        1.91193  -0.00018  -0.00040   0.00092   0.00057   1.91249
   A73        2.17173   0.00003   0.00055  -0.00104  -0.00052   2.17121
   A74        2.19945   0.00015  -0.00015   0.00011  -0.00006   2.19938
   A75        1.86260   0.00024   0.00018  -0.00028  -0.00013   1.86247
   A76        2.14766  -0.00134   0.00139   0.00067   0.00228   2.14994
   A77        2.22937   0.00118  -0.00191  -0.00279  -0.00492   2.22445
   A78        1.98338  -0.00055   0.00239   0.00854   0.01055   1.99392
   A79        2.25546  -0.00151   0.01045   0.01884   0.02684   2.28229
   A80        1.85915   0.00143   0.01315   0.00346   0.01253   1.87167
   A81        1.27247   0.00001  -0.03154  -0.04961  -0.08046   1.19201
   A82        3.00553   0.00019  -0.00527  -0.00002  -0.00771   2.99782
   A83        1.88890  -0.00018   0.00047   0.00004   0.00046   1.88936
   A84        1.87980  -0.00009   0.00025  -0.00054  -0.00019   1.87961
   A85        1.95225   0.00038  -0.00076   0.00207   0.00123   1.95348
   A86        1.87512   0.00003   0.00021  -0.00009   0.00021   1.87533
   A87        1.93683   0.00004   0.00017  -0.00044  -0.00036   1.93647
   A88        1.92818  -0.00019  -0.00029  -0.00110  -0.00135   1.92683
   A89        1.91721  -0.00083   0.00110  -0.00338  -0.00240   1.91482
   A90        1.91577  -0.00078  -0.00060   0.00058  -0.00015   1.91563
   A91        1.97781   0.00285  -0.00209   0.00558   0.00386   1.98167
   A92        1.86633   0.00051  -0.00060   0.00019  -0.00036   1.86597
   A93        1.88192  -0.00095   0.00155  -0.00241  -0.00096   1.88096
   A94        1.90122  -0.00093   0.00075  -0.00088  -0.00023   1.90099
   A95        1.91018   0.00065   0.00098   0.00146   0.00246   1.91265
   A96        1.91936  -0.00134   0.00055  -0.00211  -0.00164   1.91772
   A97        1.92797   0.00142  -0.00404   0.00315  -0.00079   1.92718
   A98        1.88677   0.00016  -0.00190   0.00044  -0.00145   1.88532
   A99        1.92134  -0.00041  -0.00028   0.00164   0.00132   1.92267
   A100       1.89773  -0.00052   0.00476  -0.00468   0.00005   1.89778
   A101       2.11149  -0.00254   0.00169  -0.00104   0.00054   2.11203
   A102       2.08417   0.00246  -0.00366   0.00009  -0.00353   2.08064
   A103       2.08576   0.00008   0.00241   0.00053   0.00297   2.08873
   A104       3.09298  -0.01428  -0.00302  -0.00474  -0.00747   3.08551
   A105       2.08208  -0.00008   0.00513   0.00068   0.00580   2.08788
   A106       2.10281   0.00030   0.00124   0.00096   0.00218   2.10500
   A107       2.08143  -0.00024  -0.00680   0.00048  -0.00633   2.07510
   A108       1.75854   0.00012  -0.00399  -0.00470  -0.00885   1.74969
   A109       1.84223   0.00112   0.00052  -0.00061   0.00043   1.84266
   A110       1.98701  -0.00137  -0.00669  -0.01187  -0.01888   1.96812
   A111       2.10011   0.00022   0.00926   0.00791   0.01654   2.11665
   A112       1.94317   0.00019  -0.00033   0.00045   0.00002   1.94318
   A113       1.83554  -0.00037   0.00038   0.00658   0.00706   1.84260
    D1       -0.96313   0.00005  -0.00132  -0.00397  -0.00555  -0.96868
    D2        1.14730  -0.00015   0.00041  -0.00653  -0.00646   1.14083
    D3       -3.09726   0.00001   0.00080  -0.00538  -0.00470  -3.10196
    D4       -3.05149  -0.00003  -0.00134  -0.00506  -0.00640  -3.05789
    D5       -0.94107  -0.00023   0.00040  -0.00762  -0.00731  -0.94838
    D6        1.09756  -0.00006   0.00079  -0.00646  -0.00555   1.09201
    D7        1.13766  -0.00002  -0.00316  -0.00456  -0.00750   1.13016
    D8       -3.03510  -0.00022  -0.00143  -0.00712  -0.00842  -3.04352
    D9       -0.99647  -0.00006  -0.00104  -0.00596  -0.00665  -1.00312
   D10       -1.08596  -0.00009   0.02372   0.00734   0.03120  -1.05477
   D11        1.03381   0.00002   0.01569   0.00578   0.02143   1.05523
   D12        3.10392  -0.00008   0.01837   0.00807   0.02650   3.13042
   D13        3.07523  -0.00004   0.02305   0.00791   0.03111   3.10633
   D14       -1.08819   0.00007   0.01501   0.00635   0.02134  -1.06685
   D15        0.98193  -0.00003   0.01769   0.00864   0.02641   1.00834
   D16        1.06103  -0.00007   0.02158   0.00773   0.02934   1.09037
   D17       -3.10239   0.00004   0.01354   0.00617   0.01957  -3.08282
   D18       -1.03227  -0.00006   0.01622   0.00847   0.02464  -1.00763
   D19       -0.97700  -0.00003  -0.03417  -0.03287  -0.06744  -1.04444
   D20        2.15770   0.00028  -0.04078  -0.03149  -0.07254   2.08516
   D21       -3.12419  -0.00018  -0.02587  -0.03071  -0.05670   3.10230
   D22        0.01052   0.00014  -0.03248  -0.02933  -0.06180  -0.05128
   D23        1.12808  -0.00012  -0.02809  -0.03584  -0.06417   1.06391
   D24       -2.02040   0.00020  -0.03470  -0.03446  -0.06927  -2.08967
   D25       -3.03566   0.00044   0.00481   0.00147   0.00658  -3.02908
   D26        0.11299   0.00012   0.01158   0.00005   0.01182   0.12482
   D27        2.91294  -0.00097   0.00150  -0.00367  -0.00137   2.91158
   D28       -0.23607  -0.00063  -0.00560  -0.00220  -0.00697  -0.24304
   D29       -1.55633   0.00119  -0.10837  -0.10922  -0.21602  -1.77235
   D30        0.84289   0.00143   0.02595   0.04090   0.06936   0.91226
   D31       -0.97352  -0.00007   0.00592  -0.00475   0.00115  -0.97237
   D32        1.12706  -0.00009   0.00535  -0.00470   0.00076   1.12783
   D33       -3.11747  -0.00020   0.00444  -0.00470  -0.00025  -3.11772
   D34       -3.06478  -0.00003   0.00581  -0.00438   0.00150  -3.06328
   D35       -0.96420  -0.00005   0.00524  -0.00434   0.00112  -0.96308
   D36        1.07445  -0.00016   0.00433  -0.00434   0.00010   1.07455
   D37        1.13546  -0.00006   0.00806  -0.00463   0.00320   1.13865
   D38       -3.04715  -0.00008   0.00749  -0.00459   0.00282  -3.04433
   D39       -1.00850  -0.00019   0.00658  -0.00459   0.00180  -1.00669
   D40        2.01995  -0.00011   0.01640   0.01943   0.03607   2.05602
   D41       -1.06166  -0.00008   0.01556   0.01548   0.03123  -1.03043
   D42       -0.09486  -0.00015   0.01721   0.01896   0.03621  -0.05865
   D43        3.10672  -0.00013   0.01637   0.01501   0.03137   3.13809
   D44       -2.12695   0.00011   0.01777   0.01899   0.03688  -2.09008
   D45        1.07463   0.00014   0.01693   0.01504   0.03204   1.10666
   D46       -3.08285   0.00013   0.00340  -0.00269   0.00063  -3.08222
   D47        0.09448   0.00003  -0.00344  -0.00285  -0.00631   0.08817
   D48        0.00622   0.00013   0.00413   0.00077   0.00485   0.01107
   D49       -3.09963   0.00003  -0.00271   0.00060  -0.00209  -3.10172
   D50        3.09409  -0.00013  -0.00015  -0.00212  -0.00221   3.09187
   D51       -0.04481  -0.00004   0.00599   0.00366   0.00970  -0.03511
   D52       -0.00164  -0.00009  -0.00078  -0.00513  -0.00591  -0.00754
   D53       -3.14053  -0.00001   0.00536   0.00066   0.00601  -3.13452
   D54       -0.00863  -0.00012  -0.00604   0.00390  -0.00207  -0.01070
   D55       -3.10066  -0.00033  -0.00344   0.00068  -0.00264  -3.10329
   D56        3.10086  -0.00004   0.00022   0.00404   0.00423   3.10509
   D57        0.00884  -0.00025   0.00281   0.00083   0.00366   0.01250
   D58       -0.00377   0.00002  -0.00302   0.00783   0.00485   0.00108
   D59        3.12205   0.00015   0.00577   0.00333   0.00908   3.13113
   D60        3.13511  -0.00007  -0.00918   0.00201  -0.00713   3.12799
   D61       -0.02225   0.00006  -0.00039  -0.00249  -0.00290  -0.02514
   D62        0.00753   0.00006   0.00550  -0.00716  -0.00173   0.00580
   D63        3.09816   0.00015   0.00289  -0.00392  -0.00110   3.09706
   D64       -3.11792  -0.00007  -0.00349  -0.00255  -0.00605  -3.12397
   D65       -0.02729   0.00003  -0.00610   0.00069  -0.00542  -0.03271
   D66        2.89266   0.00035  -0.01173  -0.00973  -0.02170   2.87096
   D67        0.69528  -0.00045  -0.02047  -0.01611  -0.03624   0.65904
   D68       -1.30893   0.00001  -0.01780  -0.01761  -0.03542  -1.34435
   D69       -0.18917   0.00017  -0.00864  -0.01358  -0.02242  -0.21159
   D70       -2.38655  -0.00062  -0.01738  -0.01995  -0.03696  -2.42351
   D71        1.89243  -0.00017  -0.01471  -0.02145  -0.03614   1.85629
   D72       -1.03388  -0.00015  -0.01003   0.00112  -0.00890  -1.04278
   D73        3.12532   0.00013  -0.01036   0.00323  -0.00713   3.11819
   D74        1.09919  -0.00003  -0.00911   0.00261  -0.00652   1.09266
   D75        1.07700  -0.00014  -0.01094   0.00099  -0.00990   1.06709
   D76       -1.04699   0.00014  -0.01127   0.00310  -0.00813  -1.05513
   D77       -3.07313  -0.00001  -0.01002   0.00248  -0.00752  -3.08065
   D78       -3.12373  -0.00018  -0.00956   0.00014  -0.00943  -3.13315
   D79        1.03547   0.00010  -0.00989   0.00225  -0.00765   1.02781
   D80       -0.99066  -0.00005  -0.00864   0.00163  -0.00705  -0.99771
   D81       -1.18575   0.00044  -0.04331  -0.04231  -0.08566  -1.27141
   D82        1.86685   0.00046  -0.03935  -0.05441  -0.09380   1.77305
   D83        0.93610   0.00002  -0.04235  -0.04371  -0.08608   0.85002
   D84       -2.29449   0.00004  -0.03840  -0.05581  -0.09422  -2.38871
   D85        2.96910   0.00007  -0.04378  -0.04452  -0.08830   2.88080
   D86       -0.26149   0.00008  -0.03982  -0.05662  -0.09644  -0.35793
   D87        3.04912   0.00027  -0.00426  -0.00147  -0.00569   3.04343
   D88       -0.11294   0.00006   0.00286  -0.00420  -0.00134  -0.11428
   D89       -0.01606   0.00021  -0.00749   0.00899   0.00155  -0.01451
   D90        3.10507  -0.00001  -0.00038   0.00626   0.00590   3.11097
   D91       -3.06242  -0.00018   0.00270   0.00059   0.00325  -3.05917
   D92        0.08880  -0.00001   0.00095   0.00602   0.00697   0.09577
   D93        0.01029  -0.00026   0.00600  -0.00878  -0.00281   0.00748
   D94       -3.12168  -0.00009   0.00425  -0.00335   0.00091  -3.12077
   D95        0.01614  -0.00009   0.00633  -0.00601   0.00027   0.01641
   D96       -2.83398  -0.00058   0.00782   0.00233   0.01011  -2.82387
   D97       -3.10660   0.00011  -0.00026  -0.00350  -0.00376  -3.11036
   D98        0.32647  -0.00038   0.00123   0.00483   0.00608   0.33254
   D99       -0.00059   0.00021  -0.00230   0.00542   0.00312   0.00254
   D100       3.12787   0.00009  -0.00229   0.00433   0.00210   3.12997
   D101       3.13136   0.00004  -0.00056  -0.00002  -0.00061   3.13076
   D102      -0.02336  -0.00008  -0.00055  -0.00111  -0.00163  -0.02499
   D103      -0.00934  -0.00007  -0.00240   0.00030  -0.00207  -0.01140
   D104       2.82278  -0.00012  -0.00323  -0.00775  -0.01081   2.81197
   D105      -3.13754   0.00005  -0.00241   0.00143  -0.00102  -3.13855
   D106      -0.30542   0.00001  -0.00324  -0.00663  -0.00976  -0.31518
   D107       1.00464  -0.00012   0.01649   0.01579   0.03218   1.03682
   D108       3.01695   0.00148   0.01872   0.01541   0.03418   3.05113
   D109      -1.10835   0.00133   0.02677   0.03212   0.05906  -1.04928
   D110      -1.78153  -0.00042   0.01776   0.02534   0.04292  -1.73860
   D111       0.23079   0.00118   0.02000   0.02495   0.04492   0.27571
   D112       2.38868   0.00103   0.02805   0.04167   0.06981   2.45848
   D113      -0.65730  -0.00082  -0.00763  -0.01469  -0.01692  -0.67421
   D114       1.77384  -0.00127   0.03821   0.03804   0.07959   1.85343
   D115       2.54391   0.00003   0.14467   0.17833   0.32233   2.86625
   D116      -0.04266   0.00138   0.10893   0.13143   0.24178   0.19911
   D117       2.86228   0.00037  -0.04061  -0.06059  -0.10156   2.76072
   D118       0.89383  -0.00075  -0.04093  -0.05843  -0.09962   0.79421
   D119      -1.31463  -0.00085  -0.04783  -0.07127  -0.11955  -1.43417
   D120      -0.95212  -0.00058  -0.00080  -0.00960  -0.01113  -0.96324
   D121      -2.92057  -0.00170  -0.00113  -0.00744  -0.00918  -2.92975
   D122       1.15416  -0.00179  -0.00803  -0.02028  -0.02911   1.12505
   D123       3.12132  -0.00022  -0.00292  -0.01166  -0.01452   3.10679
   D124       1.07394   0.00011  -0.00248  -0.01024  -0.01259   1.06136
   D125      -1.05586  -0.00010  -0.00156  -0.01340  -0.01487  -1.07072
   D126      -1.05048  -0.00016  -0.00272  -0.01049  -0.01334  -1.06382
   D127      -3.09786   0.00016  -0.00229  -0.00907  -0.01140  -3.10926
   D128       1.05553  -0.00004  -0.00137  -0.01223  -0.01368   1.04185
   D129       1.02746  -0.00022  -0.00253  -0.01159  -0.01418   1.01328
   D130      -1.01992   0.00010  -0.00210  -0.01018  -0.01224  -1.03216
   D131       3.13347  -0.00010  -0.00118  -0.01334  -0.01452   3.11895
   D132      -1.03733  -0.00035  -0.00589   0.01272   0.00680  -1.03053
   D133      -3.10756  -0.00013  -0.00449   0.01257   0.00807  -3.09948
   D134       1.08087   0.00047  -0.00819   0.01773   0.00956   1.09042
   D135       1.08854  -0.00022  -0.00475   0.01034   0.00558   1.09412
   D136      -0.98169  -0.00001  -0.00335   0.01018   0.00685  -0.97484
   D137      -3.07645   0.00060  -0.00706   0.01535   0.00833  -3.06812
   D138       3.10796  -0.00062  -0.00425   0.00882   0.00453   3.11249
   D139       1.03774  -0.00040  -0.00284   0.00866   0.00579   1.04353
   D140      -1.05703   0.00021  -0.00655   0.01383   0.00728  -1.04975
   D141       1.31843  -0.00178   0.00662   0.00030   0.00677   1.32520
   D142      -1.75898  -0.00167  -0.00079   0.00786   0.00699  -1.75199
   D143      -2.85319  -0.00031   0.00502   0.00525   0.01020  -2.84298
   D144       0.35259  -0.00020  -0.00239   0.01280   0.01043   0.36301
   D145      -0.78928  -0.00067   0.00539   0.00393   0.00924  -0.78005
   D146       2.41649  -0.00057  -0.00202   0.01149   0.00946   2.42595
   D147       3.12725  -0.00310  -0.01476   0.00991  -0.00478   3.12247
   D148      -0.07857  -0.00312  -0.00760   0.00233  -0.00524  -0.08382
   D149       2.89926  -0.00044   0.00716  -0.02035  -0.01323   2.88603
   D150      -0.04460  -0.00026   0.01042  -0.03274  -0.02236  -0.06696
   D151      -0.17911  -0.00023  -0.00012  -0.01285  -0.01292  -0.19203
   D152      -3.12298  -0.00006   0.00315  -0.02524  -0.02205   3.13816
   D153       1.97738  -0.00182   0.00688  -0.00628   0.00082   1.97820
   D154      -2.33249  -0.00239  -0.00251  -0.01915  -0.02151  -2.35400
   D155      -0.03078  -0.00225   0.00943  -0.00358   0.00555  -0.02523
         Item               Value     Threshold  Converged?
 Maximum Force            0.014121     0.000450     NO 
 RMS     Force            0.001052     0.000300     NO 
 Maximum Displacement     0.271077     0.001800     NO 
 RMS     Displacement     0.049752     0.001200     NO 
 Predicted change in Energy=-4.242625D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.218649    0.694595    1.072415
      2          6           0       -4.690728    1.183953   -0.314854
      3          6           0       -4.806942    0.052737   -1.371360
      4          6           0       -3.484698   -0.659501   -1.637700
      5          8           0       -2.502255    0.119255   -2.089875
      6          8           0       -3.351902   -1.903510   -1.422660
      7          6           0       -1.368737    4.992172    1.687678
      8          6           0       -1.231363    4.581797    0.201187
      9          6           0       -0.389920    3.350886    0.036381
     10          6           0       -0.666978    2.090951   -0.464242
     11          7           0        0.942631    3.288275    0.475634
     12          6           0        1.425641    2.029602    0.248226
     13          7           0        0.468520    1.275357   -0.318780
     14          6           0        5.963472    1.180080    1.364345
     15          6           0        5.963274   -0.291283    0.863482
     16          6           0        4.769933   -0.604976    0.000106
     17          6           0        3.430592   -0.783700    0.308938
     18          7           0        4.822405   -0.670311   -1.399874
     19          6           0        3.559033   -0.869887   -1.890879
     20          7           0        2.685550   -0.934263   -0.872847
     21          1           0       -4.872654   -0.103658    1.449198
     22          1           0       -4.234472    1.514163    1.803252
     23          1           0       -3.194076    0.303464    1.023774
     24          1           0       -5.676023    1.660088   -0.216544
     25          1           0       -4.004235    1.952217   -0.694975
     26          1           0       -5.532105   -0.700767   -1.046443
     27          1           0       -5.157172    0.482829   -2.319187
     28          1           0       -1.767088    4.166230    2.288904
     29          1           0       -2.051217    5.844113    1.784448
     30          1           0       -0.405418    5.296063    2.118960
     31          1           0       -2.221471    4.381545   -0.220859
     32          1           0       -0.807879    5.417104   -0.375181
     33          1           0       -1.565605    1.714368   -0.931704
     34          1           0        1.454345    4.049638    0.903298
     35          1           0        2.427937    1.713553    0.484210
     36          1           0        5.976371    1.886540    0.525169
     37          1           0        5.077791    1.385575    1.978121
     38          1           0        6.850320    1.368480    1.980055
     39          1           0        5.974438   -0.966887    1.726500
     40          1           0        6.889036   -0.486871    0.305571
     41          1           0        2.965808   -0.826790    1.281066
     42          1           0        5.664538   -0.594343   -1.958196
     43          1           0        3.317932   -0.946994   -2.938970
     44          8           0       -0.330751   -0.756282   -2.646848
     45          1           0       -0.264869   -1.383078   -3.385315
     46          1           0       -1.454710   -0.341471   -2.443184
     47          6           0       -2.428000   -1.697839    3.427624
     48          1           0       -2.860669   -1.423729    2.461411
     49          1           0       -2.943630   -2.596425    3.793028
     50          1           0       -2.643900   -0.885545    4.131964
     51          6           0       -0.903772   -1.936112    3.330777
     52          1           0       -0.502301   -2.173408    4.324397
     53          1           0       -0.404520   -1.016235    2.995575
     54          6           0       -0.515178   -3.101574    2.369480
     55          1           0       -0.984283   -4.032437    2.711605
     56          1           0        0.571320   -3.245973    2.378986
     57          6           0       -0.952273   -2.786273    0.951914
     58          8           0       -0.301379   -1.947202    0.230144
     59          7           0       -2.077222   -3.338778    0.475908
     60          1           0       -2.508433   -2.961148   -0.395309
     61          1           0       -2.599905   -4.004182    1.031746
     62         30           0        0.625189   -0.681328   -0.958095
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1746175      0.1059283      0.0893593
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2949.3589674978 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19658 LenP2D=   73706.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.65D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999986   -0.005158   -0.001043   -0.000259 Ang=  -0.60 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did     6 forward-backward iterations
 SCF Done:  E(RB3LYP) =  -1346.48182432     A.U. after   11 cycles
            NFock= 11  Conv=0.69D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19658 LenP2D=   73706.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000029534    0.000012892   -0.000151605
      3        6           0.000126904   -0.000381862    0.000422600
      4        6           0.000574134   -0.000215753   -0.000221363
      5        8          -0.000732565    0.001448541   -0.000596904
      6        8           0.000929666    0.000395478   -0.000204950
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000131805   -0.000072452   -0.000304522
      9        6           0.000468813    0.000720479   -0.000506169
     10        6          -0.000383111   -0.000588073    0.000126262
     11        7          -0.000448682   -0.000482115    0.000381771
     12        6          -0.000469395    0.000399886   -0.000137905
     13        7           0.001865292   -0.000306022    0.000555579
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000085301   -0.000310774   -0.000134662
     16        6           0.000441445    0.000293099   -0.000087324
     17        6          -0.000438639   -0.000459743    0.000272062
     18        7           0.000223763   -0.000119831   -0.000373019
     19        6          -0.000062372    0.000512361    0.000192559
     20        7          -0.000239612    0.000088277   -0.000314190
     21        1           0.000319112    0.000191785   -0.000027534
     22        1           0.000194871   -0.000074214   -0.000146340
     23        1          -0.000054966   -0.000039622    0.000056309
     24        1          -0.000065048   -0.000169716   -0.000238201
     25        1           0.000024136    0.000245142   -0.000090288
     26        1          -0.000099091    0.000020650    0.000001100
     27        1           0.000060834    0.000047632    0.000078993
     28        1          -0.000042364    0.000210376   -0.000068567
     29        1           0.000083682    0.000107597    0.000179077
     30        1           0.000077026   -0.000103559    0.000279435
     31        1           0.000007461   -0.000175991   -0.000153848
     32        1          -0.000260766   -0.000118849   -0.000118774
     33        1          -0.000076632    0.000233924   -0.000089372
     34        1           0.000035287    0.000022882   -0.000073524
     35        1           0.000037932   -0.000028766   -0.000000739
     36        1           0.000060406    0.000063327    0.000024627
     37        1          -0.000034466   -0.000118178    0.000068577
     38        1          -0.000041100    0.000051731   -0.000048563
     39        1          -0.000125459   -0.000068966    0.000165714
     40        1          -0.000197478   -0.000120861    0.000094318
     41        1           0.000062962    0.000045904    0.000023340
     42        1          -0.000007820   -0.000027441   -0.000011923
     43        1           0.000058134   -0.000018528   -0.000030434
     44        8           0.001890124    0.000201882   -0.000341859
     45        1           0.000375440   -0.000113874   -0.000344820
     46        1          -0.003498798   -0.002079844    0.000785357
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000245048   -0.000051380   -0.000105841
     49        1          -0.000104059    0.000000628   -0.000104794
     50        1           0.000015637    0.000056177    0.000139359
     51        6          -0.000708036    0.000159930   -0.000295098
     52        1          -0.000024241   -0.000225811    0.000069495
     53        1           0.000121203   -0.000110156   -0.000175290
     54        6           0.000408568   -0.000016344    0.000304660
     55        1           0.000019669    0.000057162    0.000082292
     56        1           0.000075226    0.000199408   -0.000202919
     57        6          -0.004625473   -0.001164937   -0.005215206
     58        8           0.006783177    0.001735236    0.008720555
     59        7          -0.000528696   -0.000201055   -0.001536712
     60        1           0.000423189    0.000282261    0.000658096
     61        1          -0.000125568    0.000261818    0.000376309
     62       30          -0.002283249   -0.000743242   -0.002817033
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008720555 RMS     0.001108545

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.013055086 RMS     0.000914412
 Search for a local minimum.
 Step number  51 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   50   51
 DE= -4.72D-04 DEPred=-4.24D-04 R= 1.11D+00
 TightC=F SS=  1.41D+00  RLast= 6.83D-01 DXNew= 4.2426D+00 2.0480D+00
 Trust test= 1.11D+00 RLast= 6.83D-01 DXMaxT set to 2.52D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  0  1  0  1  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00002   0.00047   0.00241   0.00252   0.00272
     Eigenvalues ---    0.00309   0.00354   0.00377   0.00495   0.00573
     Eigenvalues ---    0.00678   0.00907   0.01064   0.01168   0.01397
     Eigenvalues ---    0.01641   0.01714   0.01758   0.02021   0.02250
     Eigenvalues ---    0.02301   0.02320   0.02354   0.02460   0.02493
     Eigenvalues ---    0.02560   0.02668   0.02720   0.02933   0.03093
     Eigenvalues ---    0.03097   0.03278   0.03504   0.03593   0.03934
     Eigenvalues ---    0.04042   0.04301   0.04378   0.04543   0.04592
     Eigenvalues ---    0.04721   0.04910   0.04956   0.05295   0.05323
     Eigenvalues ---    0.05396   0.05417   0.05454   0.05474   0.05519
     Eigenvalues ---    0.05568   0.05584   0.05614   0.05657   0.05691
     Eigenvalues ---    0.06325   0.07366   0.08451   0.08553   0.08657
     Eigenvalues ---    0.08939   0.09215   0.09416   0.09442   0.09634
     Eigenvalues ---    0.10881   0.12060   0.12110   0.12358   0.12511
     Eigenvalues ---    0.12696   0.12841   0.12958   0.13954   0.14089
     Eigenvalues ---    0.14977   0.15444   0.15656   0.15748   0.15954
     Eigenvalues ---    0.15984   0.15992   0.15997   0.15998   0.15998
     Eigenvalues ---    0.16000   0.16003   0.16007   0.16025   0.16037
     Eigenvalues ---    0.16059   0.16075   0.16100   0.16176   0.16269
     Eigenvalues ---    0.16632   0.16963   0.17400   0.19251   0.19419
     Eigenvalues ---    0.20019   0.21901   0.22115   0.22559   0.22826
     Eigenvalues ---    0.22894   0.23772   0.23801   0.23936   0.24261
     Eigenvalues ---    0.24617   0.25409   0.25600   0.27594   0.28321
     Eigenvalues ---    0.28542   0.28657   0.28769   0.29088   0.29618
     Eigenvalues ---    0.29910   0.31609   0.32456   0.32814   0.33586
     Eigenvalues ---    0.36708   0.36862   0.36955   0.37120   0.37160
     Eigenvalues ---    0.37203   0.37211   0.37216   0.37223   0.37226
     Eigenvalues ---    0.37228   0.37229   0.37229   0.37230   0.37230
     Eigenvalues ---    0.37231   0.37232   0.37233   0.37235   0.37243
     Eigenvalues ---    0.37250   0.37262   0.37275   0.37279   0.37317
     Eigenvalues ---    0.37560   0.37700   0.39236   0.41284   0.43261
     Eigenvalues ---    0.43728   0.44193   0.46138   0.47217   0.47403
     Eigenvalues ---    0.47688   0.47700   0.48351   0.50566   0.51114
     Eigenvalues ---    0.58487   0.59588   0.59855   0.61232   0.65227
     Eigenvalues ---    0.68748   0.76434   1.38954  14.043141000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.77764582D-04 EMin= 1.73276362D-05
 Quartic linear search produced a step of  0.45933.
 Iteration  1 RMS(Cart)=  0.03528339 RMS(Int)=  0.00328938
 Iteration  2 RMS(Cart)=  0.00463931 RMS(Int)=  0.00048753
 Iteration  3 RMS(Cart)=  0.00005394 RMS(Int)=  0.00048727
 Iteration  4 RMS(Cart)=  0.00000701 RMS(Int)=  0.00048728
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00048728
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00047   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00014   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735  -0.00028   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00051   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114  -0.00032   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690  -0.00052   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00065   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00008   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561   0.00005   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00154   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00054   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750  -0.00046   0.00000   0.00000   0.00000   6.28750
    R1        2.91952   0.00016  -0.00078   0.00201   0.00118   2.92069
    R2        2.07603  -0.00035   0.00018  -0.00012  -0.00007   2.07596
    R3        2.07532  -0.00016   0.00007   0.00016   0.00052   2.07583
    R4        2.07449  -0.00003  -0.00024   0.00011  -0.00026   2.07423
    R5        2.93325  -0.00020   0.00057   0.00256   0.00284   2.93610
    R6        2.07627  -0.00002   0.00000  -0.00001  -0.00002   2.07625
    R7        2.07526   0.00020  -0.00014   0.00004  -0.00010   2.07515
    R8        2.88240  -0.00019  -0.00037  -0.00037  -0.00092   2.88149
    R9        2.06940   0.00006   0.00012   0.00028   0.00041   2.06981
   R10        2.07527  -0.00006  -0.00067  -0.00091  -0.00158   2.07369
   R11        2.51846  -0.00043   0.00553  -0.00010   0.00669   2.52515
   R12        2.39886  -0.00025  -0.00293   0.00005  -0.00176   2.39710
   R13        2.26329   0.00043  -0.01492  -0.01345  -0.02826   2.23504
   R14        6.98244  -0.00090   0.12980   0.06746   0.19611   7.17855
   R15        2.92568   0.00108  -0.00091   0.00121   0.00068   2.92636
   R16        2.07211  -0.00017  -0.00004   0.00012   0.00020   2.07230
   R17        2.07091   0.00004  -0.00007  -0.00005  -0.00033   2.07058
   R18        2.07555   0.00018  -0.00006  -0.00022  -0.00041   2.07515
   R19        2.83480   0.00043   0.00003   0.00054   0.00079   2.83559
   R20        2.06883   0.00009   0.00005  -0.00001   0.00004   2.06887
   R21        2.07808  -0.00016  -0.00001  -0.00043  -0.00044   2.07764
   R22        2.61495   0.00022  -0.00037   0.00035   0.00025   2.61520
   R23        2.65408  -0.00004   0.00024  -0.00040  -0.00021   2.65386
   R24        2.65620   0.00048  -0.00036   0.00015  -0.00003   2.65616
   R25        2.04219   0.00004   0.00015   0.00024   0.00039   2.04258
   R26        2.58366   0.00021  -0.00011  -0.00026  -0.00040   2.58326
   R27        1.91266   0.00000  -0.00012  -0.00001  -0.00013   1.91253
   R28        2.53988  -0.00020  -0.00014  -0.00066  -0.00077   2.53911
   R29        2.03545   0.00004  -0.00004   0.00010   0.00006   2.03551
   R30        3.90121   0.00028   0.00287   0.00167   0.00483   3.90605
   R31        2.93716  -0.00008  -0.00002   0.00172   0.00152   2.93867
   R32        2.07308   0.00003   0.00004  -0.00010  -0.00005   2.07303
   R33        2.07300   0.00003  -0.00006  -0.00014  -0.00015   2.07286
   R34        2.07103  -0.00006  -0.00001   0.00002   0.00006   2.07109
   R35        2.84583  -0.00068  -0.00053   0.00020  -0.00037   2.84546
   R36        2.07127   0.00019  -0.00042  -0.00015  -0.00057   2.07070
   R37        2.07574  -0.00019   0.00003  -0.00053  -0.00050   2.07523
   R38        2.61927  -0.00061  -0.00056  -0.00028  -0.00081   2.61846
   R39        2.65031   0.00045   0.00050   0.00075   0.00121   2.65152
   R40        2.65530  -0.00064  -0.00006  -0.00039  -0.00044   2.65486
   R41        2.03785  -0.00001  -0.00002   0.00008   0.00006   2.03791
   R42        2.58901   0.00038  -0.00057   0.00006  -0.00057   2.58844
   R43        1.91477   0.00000  -0.00009  -0.00005  -0.00014   1.91463
   R44        2.53780   0.00012  -0.00013  -0.00008  -0.00020   2.53761
   R45        2.03755   0.00002  -0.00001   0.00004   0.00003   2.03758
   R46        3.92605  -0.00083   0.00170  -0.00090   0.00081   3.92686
   R47        1.83464   0.00056   0.00074  -0.00002   0.00156   1.83619
   R48        2.29649   0.00293   0.01270   0.02204   0.03476   2.33125
   R49        3.66983   0.00085  -0.01165  -0.00072  -0.01226   3.65757
   R50        2.06656   0.00015  -0.00008   0.00003  -0.00004   2.06652
   R51        2.07599   0.00003  -0.00006   0.00026   0.00023   2.07623
   R52        2.07227   0.00012  -0.00010   0.00057   0.00035   2.07262
   R53        2.92110  -0.00109   0.00007  -0.00135  -0.00116   2.91993
   R54        2.07420   0.00011  -0.00023  -0.00052  -0.00074   2.07346
   R55        2.07680   0.00002   0.00024   0.00065   0.00089   2.07768
   R56        2.94785   0.00011   0.00060  -0.00072   0.00000   2.94785
   R57        2.07321  -0.00004  -0.00011   0.00043   0.00032   2.07353
   R58        2.07131   0.00001  -0.00008   0.00034   0.00025   2.07157
   R59        2.86589   0.00023   0.00057  -0.00011   0.00049   2.86638
   R60        2.42641  -0.00040  -0.00144   0.00126  -0.00018   2.42623
   R61        2.53347   0.00028   0.00004   0.00118   0.00122   2.53469
   R62        3.71891  -0.00091   0.00376   0.00199   0.00575   3.72466
   R63        1.97073  -0.00060  -0.00277   0.00300   0.00022   1.97095
   R64        1.91312   0.00010  -0.00009   0.00008  -0.00001   1.91311
    A1        1.93501   0.00017  -0.00068   0.00114   0.00055   1.93556
    A2        1.93561  -0.00006   0.00036   0.00030   0.00051   1.93612
    A3        1.93720   0.00005  -0.00098  -0.00039  -0.00128   1.93592
    A4        1.88120   0.00003   0.00048   0.00070   0.00107   1.88227
    A5        1.88802  -0.00012   0.00017  -0.00086  -0.00052   1.88750
    A6        1.88476  -0.00007   0.00073  -0.00094  -0.00031   1.88445
    A7        1.98583   0.00023  -0.00213   0.00369   0.00085   1.98668
    A8        1.90810   0.00010   0.00100  -0.00022   0.00102   1.90912
    A9        1.91919  -0.00005  -0.00003   0.00033   0.00052   1.91971
   A10        1.88555  -0.00029   0.00022  -0.00334  -0.00293   1.88261
   A11        1.89763  -0.00003   0.00088   0.00027   0.00134   1.89896
   A12        1.86334   0.00002   0.00020  -0.00108  -0.00097   1.86237
   A13        1.97605   0.00052  -0.00403   0.00284  -0.00169   1.97436
   A14        1.92739  -0.00003  -0.00156  -0.00051  -0.00210   1.92529
   A15        1.90278  -0.00033   0.00163  -0.00169   0.00023   1.90300
   A16        1.88027  -0.00012  -0.00040   0.00117   0.00089   1.88115
   A17        1.88455  -0.00014   0.00286  -0.00172   0.00130   1.88584
   A18        1.89059   0.00008   0.00184  -0.00019   0.00159   1.89219
   A19        2.01023   0.00021  -0.00451   0.00178  -0.00275   2.00748
   A20        2.11613  -0.00050   0.00206  -0.00089   0.00057   2.11670
   A21        2.15676   0.00029   0.00243  -0.00100   0.00199   2.15875
   A22        2.11773  -0.00129   0.00923  -0.00155   0.00647   2.12420
   A23        1.42972   0.00073  -0.02170  -0.00906  -0.03189   1.39783
   A24        1.93802   0.00000   0.00019   0.00062   0.00062   1.93864
   A25        1.92421   0.00022  -0.00032   0.00119   0.00086   1.92508
   A26        1.95253   0.00019   0.00020   0.00036   0.00050   1.95304
   A27        1.88695  -0.00013  -0.00006  -0.00107  -0.00107   1.88588
   A28        1.88782  -0.00013   0.00052  -0.00083  -0.00030   1.88751
   A29        1.87177  -0.00017  -0.00055  -0.00040  -0.00073   1.87103
   A30        1.95277   0.00062   0.00034   0.00078   0.00151   1.95428
   A31        1.91599  -0.00010  -0.00008   0.00043   0.00034   1.91633
   A32        1.91353  -0.00003  -0.00010   0.00057   0.00024   1.91377
   A33        1.89109  -0.00028  -0.00027  -0.00072  -0.00110   1.89000
   A34        1.92804  -0.00024   0.00038   0.00002   0.00029   1.92833
   A35        1.85998  -0.00001  -0.00030  -0.00119  -0.00144   1.85854
   A36        2.31116  -0.00025  -0.00003   0.00038   0.00058   2.31174
   A37        2.13461   0.00061  -0.00011  -0.00012  -0.00040   2.13421
   A38        1.83643  -0.00036   0.00022  -0.00045  -0.00029   1.83614
   A39        1.90618   0.00028  -0.00008   0.00024   0.00014   1.90632
   A40        2.26564  -0.00038   0.00091  -0.00076   0.00015   2.26580
   A41        2.11101   0.00010  -0.00075   0.00039  -0.00035   2.11066
   A42        1.90097   0.00026  -0.00038   0.00036   0.00001   1.90098
   A43        2.18744  -0.00013  -0.00004  -0.00018  -0.00025   2.18719
   A44        2.19467  -0.00013   0.00038  -0.00010   0.00025   2.19492
   A45        1.91263   0.00009   0.00012   0.00020   0.00044   1.91307
   A46        2.16812  -0.00003  -0.00029  -0.00024  -0.00059   2.16752
   A47        2.20237  -0.00006   0.00019   0.00006   0.00019   2.20256
   A48        1.86849  -0.00027   0.00010  -0.00023  -0.00024   1.86824
   A49        2.18857  -0.00136   0.00021  -0.00228  -0.00155   2.18701
   A50        2.22495   0.00164  -0.00029   0.00258   0.00189   2.22684
   A51        1.94241   0.00012   0.00094   0.00145   0.00245   1.94486
   A52        1.93642  -0.00019  -0.00027  -0.00108  -0.00132   1.93510
   A53        1.92184   0.00008   0.00024   0.00050   0.00077   1.92261
   A54        1.89321   0.00007  -0.00072  -0.00002  -0.00077   1.89244
   A55        1.88551  -0.00009  -0.00042  -0.00072  -0.00117   1.88433
   A56        1.88262   0.00001   0.00019  -0.00018  -0.00004   1.88258
   A57        1.96280  -0.00104   0.00060  -0.00003   0.00055   1.96335
   A58        1.90686   0.00005   0.00008   0.00041   0.00052   1.90738
   A59        1.90936   0.00062   0.00047   0.00060   0.00107   1.91042
   A60        1.90825   0.00029  -0.00100  -0.00076  -0.00175   1.90650
   A61        1.91725   0.00027   0.00027  -0.00002   0.00025   1.91751
   A62        1.85624  -0.00014  -0.00049  -0.00021  -0.00071   1.85553
   A63        2.29806  -0.00157   0.00168  -0.00025   0.00148   2.29954
   A64        2.15597   0.00141  -0.00204   0.00045  -0.00167   2.15430
   A65        1.82612   0.00016   0.00014  -0.00013   0.00003   1.82615
   A66        1.91642   0.00016  -0.00003   0.00024   0.00019   1.91660
   A67        2.24271  -0.00015   0.00054   0.00001   0.00055   2.24326
   A68        2.12395  -0.00001  -0.00048  -0.00021  -0.00068   2.12326
   A69        1.90713  -0.00035  -0.00031  -0.00031  -0.00062   1.90651
   A70        2.18663   0.00019  -0.00013   0.00026   0.00013   2.18675
   A71        2.18934   0.00016   0.00042   0.00008   0.00051   2.18985
   A72        1.91249  -0.00020   0.00026   0.00012   0.00042   1.91291
   A73        2.17121   0.00004  -0.00024  -0.00045  -0.00070   2.17051
   A74        2.19938   0.00016  -0.00003   0.00038   0.00033   2.19971
   A75        1.86247   0.00023  -0.00006   0.00004  -0.00005   1.86242
   A76        2.14994  -0.00136   0.00105   0.00161   0.00281   2.15274
   A77        2.22445   0.00118  -0.00226  -0.00297  -0.00539   2.21907
   A78        1.99392  -0.00009   0.00484   0.00070   0.00602   1.99994
   A79        2.28229  -0.00144   0.01233   0.00828   0.01816   2.30045
   A80        1.87167   0.00113   0.00575   0.00825   0.01032   1.88199
   A81        1.19201  -0.00025  -0.03696  -0.02807  -0.06426   1.12775
   A82        2.99782   0.00025  -0.00354  -0.00299  -0.00804   2.98978
   A83        1.88936  -0.00022   0.00021  -0.00043  -0.00025   1.88911
   A84        1.87961  -0.00002  -0.00009   0.00054   0.00052   1.88012
   A85        1.95348   0.00027   0.00056   0.00136   0.00187   1.95535
   A86        1.87533  -0.00001   0.00009  -0.00035  -0.00020   1.87513
   A87        1.93647   0.00009  -0.00016   0.00003  -0.00019   1.93628
   A88        1.92683  -0.00013  -0.00062  -0.00119  -0.00178   1.92505
   A89        1.91482  -0.00046  -0.00110  -0.00025  -0.00142   1.91339
   A90        1.91563  -0.00055  -0.00007   0.00027   0.00011   1.91574
   A91        1.98167   0.00198   0.00177   0.00200   0.00401   1.98568
   A92        1.86597   0.00038  -0.00017   0.00106   0.00092   1.86689
   A93        1.88096  -0.00069  -0.00044  -0.00260  -0.00310   1.87786
   A94        1.90099  -0.00075  -0.00010  -0.00055  -0.00072   1.90027
   A95        1.91265   0.00049   0.00113   0.00061   0.00176   1.91441
   A96        1.91772  -0.00099  -0.00075  -0.00072  -0.00154   1.91619
   A97        1.92718   0.00085  -0.00036  -0.00262  -0.00291   1.92427
   A98        1.88532   0.00019  -0.00067   0.00134   0.00068   1.88600
   A99        1.92267  -0.00026   0.00061   0.00090   0.00149   1.92415
   A100       1.89778  -0.00031   0.00002   0.00058   0.00057   1.89835
   A101       2.11203  -0.00259   0.00025  -0.00338  -0.00321   2.10882
   A102       2.08064   0.00227  -0.00162   0.00138  -0.00022   2.08042
   A103       2.08873   0.00030   0.00137   0.00249   0.00388   2.09261
   A104       3.08551  -0.01306  -0.00343  -0.00364  -0.00688   3.07863
   A105       2.08788  -0.00056   0.00266  -0.00316  -0.00057   2.08731
   A106       2.10500  -0.00001   0.00100  -0.00228  -0.00135   2.10365
   A107       2.07510   0.00046  -0.00291   0.00126  -0.00172   2.07337
   A108       1.74969   0.00021  -0.00406  -0.00595  -0.01012   1.73957
   A109       1.84266   0.00113   0.00020   0.00354   0.00410   1.84676
   A110       1.96812  -0.00156  -0.00867  -0.01082  -0.01967   1.94846
   A111       2.11665  -0.00032   0.00760   0.00281   0.00995   2.12660
   A112       1.94318  -0.00004   0.00001   0.00353   0.00330   1.94648
   A113       1.84260   0.00041   0.00324   0.00460   0.00790   1.85050
    D1       -0.96868   0.00007  -0.00255   0.00117  -0.00156  -0.97024
    D2        1.14083  -0.00006  -0.00297  -0.00080  -0.00402   1.13681
    D3       -3.10196  -0.00001  -0.00216  -0.00205  -0.00429  -3.10626
    D4       -3.05789  -0.00003  -0.00294  -0.00065  -0.00360  -3.06149
    D5       -0.94838  -0.00017  -0.00336  -0.00262  -0.00606  -0.95444
    D6        1.09201  -0.00011  -0.00255  -0.00387  -0.00633   1.08568
    D7        1.13016   0.00006  -0.00345   0.00059  -0.00270   1.12746
    D8       -3.04352  -0.00008  -0.00387  -0.00138  -0.00515  -3.04867
    D9       -1.00312  -0.00002  -0.00306  -0.00263  -0.00543  -1.00856
   D10       -1.05477  -0.00006   0.01433   0.00413   0.01855  -1.03621
   D11        1.05523   0.00012   0.00984   0.00722   0.01702   1.07225
   D12        3.13042   0.00001   0.01217   0.00565   0.01785  -3.13491
   D13        3.10633  -0.00014   0.01429   0.00440   0.01881   3.12514
   D14       -1.06685   0.00004   0.00980   0.00749   0.01727  -1.04958
   D15        1.00834  -0.00007   0.01213   0.00592   0.01810   1.02644
   D16        1.09037   0.00001   0.01348   0.00731   0.02081   1.11118
   D17       -3.08282   0.00019   0.00899   0.01040   0.01927  -3.06354
   D18       -1.00763   0.00008   0.01132   0.00882   0.02010  -0.98753
   D19       -1.04444   0.00026  -0.03098   0.00440  -0.02690  -1.07134
   D20        2.08516   0.00026  -0.03332  -0.00490  -0.03842   2.04674
   D21        3.10230   0.00004  -0.02604   0.00238  -0.02377   3.07853
   D22       -0.05128   0.00004  -0.02839  -0.00693  -0.03529  -0.08657
   D23        1.06391   0.00008  -0.02947   0.00288  -0.02679   1.03713
   D24       -2.08967   0.00008  -0.03182  -0.00642  -0.03831  -2.12798
   D25       -3.02908  -0.00002   0.00302  -0.00999  -0.00678  -3.03586
   D26        0.12482  -0.00002   0.00543  -0.00045   0.00506   0.12988
   D27        2.91158  -0.00032  -0.00063   0.00888   0.00882   2.92040
   D28       -0.24304  -0.00032  -0.00320  -0.00121  -0.00376  -0.24680
   D29       -1.77235   0.00093  -0.09923  -0.06531  -0.16312  -1.93547
   D30        0.91226   0.00093   0.03186   0.03146   0.06569   0.97795
   D31       -0.97237  -0.00005   0.00053  -0.01218  -0.01166  -0.98404
   D32        1.12783  -0.00006   0.00035  -0.01229  -0.01183   1.11599
   D33       -3.11772  -0.00015  -0.00011  -0.01314  -0.01324  -3.13096
   D34       -3.06328  -0.00004   0.00069  -0.01203  -0.01129  -3.07457
   D35       -0.96308  -0.00005   0.00051  -0.01214  -0.01146  -0.97454
   D36        1.07455  -0.00013   0.00005  -0.01299  -0.01286   1.06169
   D37        1.13865  -0.00009   0.00147  -0.01256  -0.01127   1.12738
   D38       -3.04433  -0.00011   0.00129  -0.01267  -0.01144  -3.05577
   D39       -1.00669  -0.00019   0.00083  -0.01352  -0.01285  -1.01954
   D40        2.05602  -0.00015   0.01657   0.01408   0.03083   2.08685
   D41       -1.03043  -0.00004   0.01434   0.01932   0.03381  -0.99662
   D42       -0.05865  -0.00023   0.01663   0.01353   0.03019  -0.02846
   D43        3.13809  -0.00012   0.01441   0.01878   0.03316  -3.11193
   D44       -2.09008   0.00007   0.01694   0.01537   0.03240  -2.05768
   D45        1.10666   0.00019   0.01471   0.02061   0.03537   1.14203
   D46       -3.08222  -0.00002   0.00029  -0.00639  -0.00619  -3.08841
   D47        0.08817  -0.00001  -0.00290  -0.00115  -0.00405   0.08412
   D48        0.01107  -0.00010   0.00223  -0.01098  -0.00880   0.00227
   D49       -3.10172  -0.00009  -0.00096  -0.00574  -0.00666  -3.10838
   D50        3.09187   0.00007  -0.00102   0.00684   0.00589   3.09776
   D51       -0.03511  -0.00008   0.00445   0.00103   0.00553  -0.02958
   D52       -0.00754   0.00017  -0.00271   0.01083   0.00813   0.00059
   D53       -3.13452   0.00002   0.00276   0.00502   0.00777  -3.12675
   D54       -0.01070   0.00000  -0.00095   0.00723   0.00635  -0.00435
   D55       -3.10329  -0.00025  -0.00121   0.00548   0.00439  -3.09890
   D56        3.10509  -0.00002   0.00194   0.00251   0.00444   3.10954
   D57        0.01250  -0.00027   0.00168   0.00076   0.00249   0.01499
   D58        0.00108  -0.00017   0.00223  -0.00671  -0.00446  -0.00338
   D59        3.13113  -0.00004   0.00417  -0.00412   0.00002   3.13115
   D60        3.12799  -0.00003  -0.00327  -0.00087  -0.00410   3.12389
   D61       -0.02514   0.00011  -0.00133   0.00172   0.00038  -0.02476
   D62        0.00580   0.00011  -0.00079  -0.00024  -0.00110   0.00471
   D63        3.09706   0.00025  -0.00051   0.00137   0.00079   3.09785
   D64       -3.12397  -0.00003  -0.00278  -0.00290  -0.00568  -3.12965
   D65       -0.03271   0.00011  -0.00249  -0.00128  -0.00380  -0.03651
   D66        2.87096   0.00030  -0.00997  -0.01356  -0.02376   2.84719
   D67        0.65904   0.00007  -0.01665  -0.01539  -0.03183   0.62721
   D68       -1.34435  -0.00031  -0.01627  -0.01755  -0.03380  -1.37815
   D69       -0.21159   0.00008  -0.01030  -0.01555  -0.02604  -0.23763
   D70       -2.42351  -0.00015  -0.01698  -0.01738  -0.03410  -2.45761
   D71        1.85629  -0.00053  -0.01660  -0.01954  -0.03608   1.82021
   D72       -1.04278  -0.00012  -0.00409  -0.00118  -0.00526  -1.04804
   D73        3.11819   0.00017  -0.00328  -0.00049  -0.00377   3.11442
   D74        1.09266  -0.00004  -0.00300  -0.00080  -0.00380   1.08886
   D75        1.06709  -0.00008  -0.00455  -0.00096  -0.00548   1.06161
   D76       -1.05513   0.00020  -0.00374  -0.00026  -0.00399  -1.05911
   D77       -3.08065   0.00000  -0.00346  -0.00058  -0.00402  -3.08467
   D78       -3.13315  -0.00013  -0.00433  -0.00154  -0.00588  -3.13903
   D79        1.02781   0.00015  -0.00352  -0.00085  -0.00438   1.02343
   D80       -0.99771  -0.00005  -0.00324  -0.00116  -0.00442  -1.00213
   D81       -1.27141   0.00037  -0.03935  -0.03935  -0.07873  -1.35014
   D82        1.77305   0.00042  -0.04309  -0.03829  -0.08141   1.69164
   D83        0.85002  -0.00005  -0.03954  -0.03938  -0.07893   0.77108
   D84       -2.38871  -0.00001  -0.04328  -0.03832  -0.08161  -2.47032
   D85        2.88080   0.00010  -0.04056  -0.04009  -0.08066   2.80014
   D86       -0.35793   0.00014  -0.04430  -0.03903  -0.08333  -0.44126
   D87        3.04343   0.00016  -0.00261  -0.00336  -0.00593   3.03750
   D88       -0.11428   0.00000  -0.00062  -0.00064  -0.00126  -0.11554
   D89       -0.01451   0.00005   0.00071  -0.00430  -0.00354  -0.01804
   D90        3.11097  -0.00011   0.00271  -0.00158   0.00114   3.11210
   D91       -3.05917   0.00001   0.00149   0.00525   0.00668  -3.05249
   D92        0.09577   0.00005   0.00320   0.00258   0.00576   0.10153
   D93        0.00748  -0.00006  -0.00129   0.00605   0.00473   0.01220
   D94       -3.12077  -0.00003   0.00042   0.00338   0.00380  -3.11697
   D95        0.01641  -0.00002   0.00012   0.00100   0.00108   0.01748
   D96       -2.82387  -0.00046   0.00464   0.00577   0.01037  -2.81350
   D97       -3.11036   0.00013  -0.00173  -0.00150  -0.00323  -3.11359
   D98        0.33254  -0.00031   0.00279   0.00326   0.00607   0.33861
   D99        0.00254   0.00005   0.00144  -0.00572  -0.00428  -0.00175
   D100       3.12997   0.00000   0.00096  -0.00143  -0.00041   3.12956
   D101       3.13076   0.00002  -0.00028  -0.00305  -0.00336   3.12739
   D102      -0.02499  -0.00003  -0.00075   0.00125   0.00051  -0.02448
   D103      -0.01140  -0.00002  -0.00095   0.00289   0.00197  -0.00943
   D104       2.81197  -0.00014  -0.00497  -0.00106  -0.00587   2.80611
   D105      -3.13855   0.00003  -0.00047  -0.00148  -0.00198  -3.14053
   D106      -0.31518  -0.00009  -0.00448  -0.00543  -0.00981  -0.32499
   D107       1.03682  -0.00029   0.01478   0.01259   0.02734   1.06416
   D108       3.05113   0.00115   0.01570   0.01394   0.02967   3.08080
   D109      -1.04928   0.00141   0.02713   0.02687   0.05413  -0.99515
   D110      -1.73860  -0.00051   0.01972   0.01759   0.03720  -1.70140
   D111       0.27571   0.00093   0.02063   0.01894   0.03953   0.31524
   D112       2.45848   0.00119   0.03206   0.03187   0.06399   2.52248
   D113      -0.67421  -0.00045  -0.00777  -0.00986  -0.01267  -0.68689
   D114       1.85343  -0.00081   0.03656   0.02803   0.06763   1.92106
   D115       2.86625   0.00003   0.14806   0.11258   0.25985   3.12610
   D116       0.19911   0.00111   0.11105   0.08262   0.19507   0.39418
   D117       2.76072   0.00008  -0.04665  -0.04390  -0.09073   2.66999
   D118       0.79421  -0.00089  -0.04576  -0.04049  -0.08634   0.70787
   D119      -1.43417  -0.00096  -0.05491  -0.05237  -0.10747  -1.54165
   D120      -0.96324  -0.00052  -0.00511  -0.00997  -0.01574  -0.97899
   D121      -2.92975  -0.00149  -0.00422  -0.00656  -0.01136  -2.94111
   D122       1.12505  -0.00156  -0.01337  -0.01844  -0.03249   1.09256
   D123       3.10679  -0.00006  -0.00667  -0.00131  -0.00795   3.09885
   D124       1.06136   0.00007  -0.00578  -0.00260  -0.00830   1.05306
   D125      -1.07072   0.00006  -0.00683  -0.00348  -0.01025  -1.08097
   D126      -1.06382  -0.00010  -0.00613  -0.00090  -0.00711  -1.07094
   D127      -3.10926   0.00004  -0.00524  -0.00220  -0.00747  -3.11673
   D128       1.04185   0.00003  -0.00628  -0.00308  -0.00942   1.03243
   D129       1.01328  -0.00013  -0.00651  -0.00208  -0.00863   1.00465
   D130      -1.03216   0.00001  -0.00562  -0.00338  -0.00898  -1.04114
   D131       3.11895  -0.00001  -0.00667  -0.00426  -0.01093   3.10801
   D132      -1.03053  -0.00033   0.00313  -0.01839  -0.01528  -1.04580
   D133      -3.09948  -0.00026   0.00371  -0.01995  -0.01625  -3.11573
   D134       1.09042   0.00022   0.00439  -0.01855  -0.01415   1.07627
   D135       1.09412  -0.00012   0.00256  -0.01927  -0.01671   1.07741
   D136      -0.97484  -0.00005   0.00315  -0.02084  -0.01768  -0.99252
   D137      -3.06812   0.00043   0.00383  -0.01944  -0.01558  -3.08370
   D138       3.11249  -0.00043   0.00208  -0.01970  -0.01765   3.09484
   D139       1.04353  -0.00036   0.00266  -0.02126  -0.01862   1.02491
   D140      -1.04975   0.00012   0.00334  -0.01986  -0.01652  -1.06627
   D141       1.32520  -0.00156   0.00311   0.01581   0.01881   1.34401
   D142      -1.75199  -0.00122   0.00321   0.00689   0.01006  -1.74193
   D143      -2.84298  -0.00055   0.00469   0.01545   0.02009  -2.82290
   D144       0.36301  -0.00022   0.00479   0.00653   0.01133   0.37435
   D145      -0.78005  -0.00066   0.00424   0.01794   0.02212  -0.75792
   D146       2.42595  -0.00032   0.00435   0.00902   0.01337   2.43932
   D147       3.12247  -0.00239  -0.00220   0.02757   0.02542  -3.13529
   D148      -0.08382  -0.00266  -0.00241   0.03649   0.03408  -0.04974
   D149       2.88603  -0.00049  -0.00608   0.01202   0.00593   2.89196
   D150      -0.06696   0.00014  -0.01027   0.03752   0.02723  -0.03973
   D151      -0.19203  -0.00004  -0.00593   0.00344  -0.00247  -0.19450
   D152       3.13816   0.00058  -0.01013   0.02895   0.01883  -3.12620
   D153       1.97820  -0.00128   0.00038  -0.03364  -0.03316   1.94504
   D154      -2.35400  -0.00196  -0.00988  -0.04520  -0.05500  -2.40900
   D155      -0.02523  -0.00209   0.00255  -0.03516  -0.03279  -0.05802
         Item               Value     Threshold  Converged?
 Maximum Force            0.012914     0.000450     NO 
 RMS     Force            0.000924     0.000300     NO 
 Maximum Displacement     0.201764     0.001800     NO 
 RMS     Displacement     0.035052     0.001200     NO 
 Predicted change in Energy=-2.756193D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.202077    0.711209    1.077996
      2          6           0       -4.685682    1.208750   -0.303072
      3          6           0       -4.819820    0.082039   -1.364469
      4          6           0       -3.509510   -0.652232   -1.627146
      5          8           0       -2.520798    0.109341   -2.104664
      6          8           0       -3.386254   -1.889596   -1.376524
      7          6           0       -1.337962    5.000396    1.685809
      8          6           0       -1.202401    4.576594    0.202548
      9          6           0       -0.372262    3.336375    0.046639
     10          6           0       -0.651309    2.084874   -0.474002
     11          7           0        0.946210    3.251575    0.522747
     12          6           0        1.422293    1.991969    0.287311
     13          7           0        0.472833    1.256240   -0.314848
     14          6           0        5.982051    1.166159    1.348301
     15          6           0        5.947428   -0.316113    0.879324
     16          6           0        4.761453   -0.614815    0.000957
     17          6           0        3.424659   -0.828168    0.296649
     18          7           0        4.819491   -0.619701   -1.400960
     19          6           0        3.560185   -0.812660   -1.904064
     20          7           0        2.685110   -0.935826   -0.892973
     21          1           0       -4.857377   -0.083592    1.459690
     22          1           0       -4.201981    1.528761    1.811671
     23          1           0       -3.181458    0.312179    1.015458
     24          1           0       -5.668285    1.688160   -0.194384
     25          1           0       -4.000549    1.976490   -0.686536
     26          1           0       -5.559320   -0.658533   -1.041411
     27          1           0       -5.159417    0.520824   -2.311212
     28          1           0       -1.755809    4.187402    2.291623
     29          1           0       -2.003347    5.866411    1.774406
     30          1           0       -0.371041    5.288026    2.119628
     31          1           0       -2.193615    4.381850   -0.219537
     32          1           0       -0.772016    5.403475   -0.380382
     33          1           0       -1.543230    1.722875   -0.965677
     34          1           0        1.453181    3.999988    0.977874
     35          1           0        2.414142    1.661480    0.546653
     36          1           0        6.036231    1.855004    0.496262
     37          1           0        5.088840    1.411107    1.935995
     38          1           0        6.859447    1.341651    1.981180
     39          1           0        5.921614   -0.972636    1.756258
     40          1           0        6.876924   -0.552373    0.344359
     41          1           0        2.956870   -0.919229    1.264051
     42          1           0        5.662349   -0.509527   -1.952311
     43          1           0        3.323607   -0.847335   -2.955457
     44          8           0       -0.340776   -0.753979   -2.659167
     45          1           0       -0.247288   -1.324649   -3.440027
     46          1           0       -1.489203   -0.355311   -2.449278
     47          6           0       -2.413669   -1.685824    3.430228
     48          1           0       -2.843557   -1.389014    2.469519
     49          1           0       -2.940403   -2.584463    3.779691
     50          1           0       -2.618809   -0.883923    4.149818
     51          6           0       -0.892917   -1.940693    3.330819
     52          1           0       -0.495800   -2.192493    4.322183
     53          1           0       -0.382722   -1.023088    3.004445
     54          6           0       -0.512040   -3.101992    2.361432
     55          1           0       -0.976312   -4.035756    2.702791
     56          1           0        0.575027   -3.243405    2.360711
     57          6           0       -0.962821   -2.777010    0.950073
     58          8           0       -0.304394   -1.948123    0.223552
     59          7           0       -2.099129   -3.317307    0.485352
     60          1           0       -2.533858   -2.935365   -0.382370
     61          1           0       -2.632878   -3.961671    1.055274
     62         30           0        0.623087   -0.694416   -0.981792
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1749976      0.1057692      0.0894879
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2950.0677168079 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19652 LenP2D=   73722.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.64D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.001206   -0.001005    0.001567 Ang=  -0.25 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48212980     A.U. after   11 cycles
            NFock= 11  Conv=0.59D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19652 LenP2D=   73722.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000108357   -0.000239530   -0.000208219
      3        6           0.000237577   -0.000438861    0.000678974
      4        6           0.002013237    0.000841041    0.000431256
      5        8          -0.002461463   -0.000179602   -0.000357854
      6        8           0.000791597    0.001473821   -0.001788191
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000090243   -0.000213091   -0.000080130
      9        6          -0.000235231    0.000564002    0.000520563
     10        6          -0.000026140   -0.000533760   -0.000904622
     11        7          -0.000192220    0.000005826   -0.000240005
     12        6          -0.000400479    0.000078786    0.000240175
     13        7           0.001469214   -0.000395771    0.000701186
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000031559   -0.000161211   -0.000252943
     16        6           0.000978366   -0.000074770   -0.000194854
     17        6          -0.000779122   -0.000131890    0.000501369
     18        7           0.000203219    0.000488797    0.000034941
     19        6          -0.000020677   -0.000079709    0.000090443
     20        7          -0.000360793    0.000035140   -0.000666233
     21        1           0.000281520    0.000252210   -0.000054216
     22        1           0.000078104   -0.000203490   -0.000342525
     23        1          -0.000002472   -0.000008141    0.000106998
     24        1          -0.000063850   -0.000136282   -0.000131522
     25        1           0.000231211    0.000110840   -0.000066994
     26        1           0.000158916    0.000028135   -0.000039773
     27        1          -0.000125375    0.000301205   -0.000205109
     28        1           0.000071544    0.000160932   -0.000136551
     29        1           0.000038381    0.000191605    0.000054013
     30        1           0.000233542    0.000017268    0.000324461
     31        1          -0.000075022   -0.000126878   -0.000100580
     32        1          -0.000017906   -0.000024910   -0.000079407
     33        1          -0.000006999    0.000334771    0.000058262
     34        1           0.000094854    0.000063152   -0.000164354
     35        1           0.000031318   -0.000057163   -0.000052562
     36        1           0.000016469   -0.000029934   -0.000107905
     37        1          -0.000101962   -0.000058087    0.000114745
     38        1          -0.000003981   -0.000075465   -0.000080738
     39        1          -0.000264638   -0.000031347    0.000232663
     40        1           0.000062137   -0.000074172    0.000052236
     41        1           0.000102351   -0.000017388    0.000019925
     42        1           0.000022825    0.000046629   -0.000052980
     43        1           0.000021707   -0.000047377   -0.000032915
     44        8           0.000505810   -0.000447607   -0.002013027
     45        1           0.000429486    0.000374270    0.000808183
     46        1          -0.002393440   -0.001452927    0.001105468
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000147400   -0.000071943   -0.000061512
     49        1          -0.000140348    0.000056359   -0.000076480
     50        1          -0.000057970   -0.000007352    0.000021950
     51        6          -0.000117706    0.000146907   -0.000072136
     52        1           0.000114568    0.000001758    0.000430066
     53        1          -0.000089545   -0.000316877   -0.000081743
     54        6          -0.000237078    0.000584816    0.000169224
     55        1          -0.000018512    0.000249728    0.000000783
     56        1          -0.000128621    0.000083406   -0.000334290
     57        6          -0.004289860   -0.002871786   -0.005141646
     58        8           0.006750873    0.002039588    0.007863441
     59        7           0.000581108    0.000530550   -0.000376397
     60        1           0.000218108    0.000238988    0.000698048
     61        1           0.000190445   -0.000204297    0.000269870
     62       30          -0.002487290   -0.000812584   -0.001822953
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007863441 RMS     0.001084957

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010460242 RMS     0.000747618
 Search for a local minimum.
 Step number  52 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   51   52
 DE= -3.05D-04 DEPred=-2.76D-04 R= 1.11D+00
 TightC=F SS=  1.41D+00  RLast= 5.53D-01 DXNew= 4.2426D+00 1.6582D+00
 Trust test= 1.11D+00 RLast= 5.53D-01 DXMaxT set to 2.52D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  0  1  0  1
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00002   0.00047   0.00239   0.00253   0.00289
     Eigenvalues ---    0.00308   0.00350   0.00357   0.00503   0.00562
     Eigenvalues ---    0.00647   0.00953   0.01002   0.01166   0.01406
     Eigenvalues ---    0.01672   0.01702   0.01750   0.02023   0.02269
     Eigenvalues ---    0.02315   0.02327   0.02354   0.02456   0.02529
     Eigenvalues ---    0.02558   0.02719   0.02727   0.02928   0.03000
     Eigenvalues ---    0.03111   0.03261   0.03538   0.03623   0.03899
     Eigenvalues ---    0.04046   0.04293   0.04454   0.04536   0.04630
     Eigenvalues ---    0.04742   0.04929   0.04969   0.05312   0.05317
     Eigenvalues ---    0.05389   0.05422   0.05451   0.05465   0.05527
     Eigenvalues ---    0.05561   0.05580   0.05611   0.05653   0.05705
     Eigenvalues ---    0.06397   0.07358   0.08486   0.08559   0.08645
     Eigenvalues ---    0.08930   0.09215   0.09433   0.09442   0.09651
     Eigenvalues ---    0.10977   0.12088   0.12265   0.12391   0.12468
     Eigenvalues ---    0.12713   0.12872   0.12946   0.14078   0.14112
     Eigenvalues ---    0.15114   0.15389   0.15650   0.15796   0.15936
     Eigenvalues ---    0.15972   0.15993   0.15997   0.15999   0.15999
     Eigenvalues ---    0.16001   0.16003   0.16010   0.16027   0.16035
     Eigenvalues ---    0.16048   0.16083   0.16123   0.16191   0.16298
     Eigenvalues ---    0.16636   0.17037   0.17366   0.19184   0.19455
     Eigenvalues ---    0.19617   0.21869   0.22101   0.22497   0.22738
     Eigenvalues ---    0.22860   0.23488   0.23799   0.23957   0.24145
     Eigenvalues ---    0.24341   0.25485   0.25693   0.27524   0.28011
     Eigenvalues ---    0.28341   0.28560   0.28715   0.29089   0.29623
     Eigenvalues ---    0.29736   0.31358   0.32437   0.32703   0.33496
     Eigenvalues ---    0.36654   0.36898   0.36969   0.37084   0.37160
     Eigenvalues ---    0.37204   0.37209   0.37220   0.37224   0.37226
     Eigenvalues ---    0.37228   0.37229   0.37229   0.37230   0.37230
     Eigenvalues ---    0.37230   0.37232   0.37234   0.37237   0.37242
     Eigenvalues ---    0.37247   0.37256   0.37271   0.37290   0.37321
     Eigenvalues ---    0.37571   0.37692   0.38778   0.41223   0.43159
     Eigenvalues ---    0.43764   0.44010   0.45509   0.47223   0.47401
     Eigenvalues ---    0.47687   0.47699   0.48361   0.50562   0.51115
     Eigenvalues ---    0.58474   0.59582   0.59852   0.61242   0.64572
     Eigenvalues ---    0.68399   0.76780   1.47167  13.941721000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   2.21D-05 Eigenvector:
                         D153      D155      D148      D154      D147
   1                    0.45053   0.44982  -0.44691   0.44593  -0.43629
                          R14      D141      D115      D143      D145
   1                    0.02100  -0.01920   0.01716  -0.01682  -0.01602
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    52   51
 RFO step:  Lambda=-1.23686169D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.39072   -0.39072
 Iteration  1 RMS(Cart)=  0.04108298 RMS(Int)=  0.00721117
 Iteration  2 RMS(Cart)=  0.01197444 RMS(Int)=  0.00051801
 Iteration  3 RMS(Cart)=  0.00028393 RMS(Int)=  0.00051094
 Iteration  4 RMS(Cart)=  0.00000097 RMS(Int)=  0.00051094
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00040   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00012   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735  -0.00044   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00038   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114   0.00009   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690  -0.00014   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00062   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00006   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561   0.00000   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00088   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00050   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750  -0.00021   0.00000   0.00000   0.00000   6.28750
    R1        2.92069   0.00016   0.00046   0.00021   0.00088   2.92157
    R2        2.07596  -0.00038  -0.00003  -0.00040  -0.00057   2.07539
    R3        2.07583  -0.00038   0.00020  -0.00037   0.00007   2.07590
    R4        2.07423   0.00001  -0.00010  -0.00005  -0.00035   2.07388
    R5        2.93610  -0.00043   0.00111   0.00077   0.00167   2.93777
    R6        2.07625  -0.00001  -0.00001   0.00028   0.00028   2.07653
    R7        2.07515   0.00025  -0.00004   0.00033   0.00029   2.07544
    R8        2.88149  -0.00047  -0.00036  -0.00194  -0.00252   2.87896
    R9        2.06981  -0.00014   0.00016  -0.00021  -0.00005   2.06976
   R10        2.07369   0.00033  -0.00062  -0.00011  -0.00072   2.07297
   R11        2.52515  -0.00256   0.00261   0.00024   0.00405   2.52920
   R12        2.39710  -0.00122  -0.00069  -0.00234  -0.00189   2.39522
   R13        2.23504   0.00071  -0.01104  -0.01906  -0.03018   2.20486
   R14        7.17855  -0.00128   0.07663   0.09882   0.17447   7.35302
   R15        2.92636   0.00045   0.00026   0.00036   0.00092   2.92728
   R16        2.07230  -0.00022   0.00008  -0.00023  -0.00013   2.07217
   R17        2.07058   0.00014  -0.00013   0.00014  -0.00011   2.07047
   R18        2.07515   0.00036  -0.00016   0.00035   0.00013   2.07528
   R19        2.83559   0.00004   0.00031   0.00058   0.00101   2.83659
   R20        2.06887   0.00013   0.00002   0.00024   0.00025   2.06912
   R21        2.07764   0.00001  -0.00017  -0.00023  -0.00040   2.07724
   R22        2.61520   0.00028   0.00010   0.00045   0.00070   2.61590
   R23        2.65386  -0.00004  -0.00008  -0.00044  -0.00056   2.65331
   R24        2.65616   0.00043  -0.00001   0.00056   0.00065   2.65681
   R25        2.04258  -0.00013   0.00015   0.00027   0.00042   2.04300
   R26        2.58326   0.00033  -0.00016  -0.00039  -0.00056   2.58269
   R27        1.91253   0.00001  -0.00005  -0.00009  -0.00014   1.91239
   R28        2.53911  -0.00016  -0.00030  -0.00071  -0.00099   2.53812
   R29        2.03551   0.00003   0.00002   0.00006   0.00008   2.03559
   R30        3.90605   0.00003   0.00189   0.00337   0.00541   3.91145
   R31        2.93867  -0.00026   0.00059   0.00037   0.00083   2.93950
   R32        2.07303   0.00007  -0.00002   0.00007   0.00005   2.07309
   R33        2.07286   0.00012  -0.00006   0.00005   0.00004   2.07290
   R34        2.07109  -0.00007   0.00002  -0.00017  -0.00012   2.07097
   R35        2.84546  -0.00075  -0.00015  -0.00137  -0.00155   2.84391
   R36        2.07070   0.00024  -0.00022   0.00001  -0.00021   2.07049
   R37        2.07523   0.00005  -0.00020  -0.00020  -0.00039   2.07484
   R38        2.61846  -0.00014  -0.00032  -0.00003  -0.00031   2.61815
   R39        2.65152   0.00020   0.00047   0.00051   0.00095   2.65247
   R40        2.65486  -0.00034  -0.00017   0.00013  -0.00002   2.65484
   R41        2.03791  -0.00004   0.00002   0.00008   0.00010   2.03801
   R42        2.58844   0.00055  -0.00022  -0.00056  -0.00083   2.58761
   R43        1.91463   0.00005  -0.00005  -0.00006  -0.00011   1.91452
   R44        2.53761   0.00017  -0.00008  -0.00016  -0.00022   2.53738
   R45        2.03758   0.00003   0.00001   0.00007   0.00008   2.03766
   R46        3.92686  -0.00070   0.00032  -0.00155  -0.00122   3.92564
   R47        1.83619  -0.00022   0.00061   0.00006   0.00134   1.83753
   R48        2.33125   0.00249   0.01358   0.03137   0.04486   2.37611
   R49        3.65757   0.00183  -0.00479  -0.00089  -0.00570   3.65187
   R50        2.06652   0.00008  -0.00001   0.00006  -0.00010   2.06642
   R51        2.07623   0.00001   0.00009   0.00016   0.00041   2.07664
   R52        2.07262   0.00002   0.00014   0.00029   0.00028   2.07290
   R53        2.91993  -0.00043  -0.00045  -0.00017  -0.00039   2.91954
   R54        2.07346   0.00043  -0.00029   0.00024  -0.00005   2.07341
   R55        2.07768  -0.00028   0.00035   0.00008   0.00043   2.07811
   R56        2.94785   0.00033   0.00000   0.00206   0.00222   2.95007
   R57        2.07353  -0.00020   0.00013  -0.00019  -0.00007   2.07346
   R58        2.07157  -0.00018   0.00010  -0.00036  -0.00026   2.07131
   R59        2.86638  -0.00007   0.00019   0.00107   0.00114   2.86752
   R60        2.42623   0.00043  -0.00007   0.00047   0.00026   2.42649
   R61        2.53469  -0.00128   0.00048   0.00033   0.00080   2.53549
   R62        3.72466  -0.00062   0.00225   0.00085   0.00297   3.72762
   R63        1.97095  -0.00058   0.00009   0.00048   0.00057   1.97152
   R64        1.91311   0.00014   0.00000  -0.00006  -0.00007   1.91305
    A1        1.93556   0.00010   0.00021   0.00057   0.00080   1.93636
    A2        1.93612  -0.00020   0.00020  -0.00127  -0.00127   1.93485
    A3        1.93592   0.00016  -0.00050   0.00047   0.00001   1.93593
    A4        1.88227   0.00005   0.00042   0.00090   0.00126   1.88353
    A5        1.88750  -0.00009  -0.00020  -0.00041  -0.00038   1.88712
    A6        1.88445  -0.00003  -0.00012  -0.00026  -0.00041   1.88404
    A7        1.98668   0.00031   0.00033   0.00299   0.00266   1.98934
    A8        1.90912  -0.00004   0.00040   0.00013   0.00078   1.90989
    A9        1.91971  -0.00007   0.00020  -0.00011   0.00027   1.91998
   A10        1.88261  -0.00022  -0.00115  -0.00326  -0.00424   1.87838
   A11        1.89896  -0.00010   0.00052   0.00006   0.00076   1.89972
   A12        1.86237   0.00010  -0.00038  -0.00005  -0.00051   1.86186
   A13        1.97436   0.00019  -0.00066   0.00072  -0.00058   1.97378
   A14        1.92529   0.00000  -0.00082   0.00016  -0.00066   1.92463
   A15        1.90300  -0.00020   0.00009  -0.00282  -0.00240   1.90060
   A16        1.88115  -0.00009   0.00035   0.00074   0.00127   1.88243
   A17        1.88584   0.00004   0.00051   0.00061   0.00132   1.88716
   A18        1.89219   0.00005   0.00062   0.00066   0.00120   1.89339
   A19        2.00748   0.00037  -0.00107  -0.00142  -0.00233   2.00515
   A20        2.11670  -0.00050   0.00022   0.00115   0.00087   2.11757
   A21        2.15875   0.00013   0.00078   0.00053   0.00159   2.16034
   A22        2.12420  -0.00029   0.00253  -0.00785  -0.00729   2.11691
   A23        1.39783   0.00078  -0.01246  -0.00897  -0.02258   1.37525
   A24        1.93864  -0.00008   0.00024   0.00041   0.00055   1.93919
   A25        1.92508   0.00006   0.00034   0.00064   0.00095   1.92602
   A26        1.95304   0.00019   0.00020   0.00139   0.00152   1.95456
   A27        1.88588   0.00001  -0.00042  -0.00035  -0.00071   1.88517
   A28        1.88751  -0.00008  -0.00012  -0.00069  -0.00078   1.88673
   A29        1.87103  -0.00012  -0.00029  -0.00154  -0.00171   1.86933
   A30        1.95428   0.00027   0.00059   0.00266   0.00341   1.95768
   A31        1.91633  -0.00001   0.00013   0.00095   0.00107   1.91740
   A32        1.91377  -0.00003   0.00009  -0.00028  -0.00028   1.91349
   A33        1.89000  -0.00011  -0.00043  -0.00109  -0.00156   1.88843
   A34        1.92833  -0.00016   0.00011  -0.00129  -0.00122   1.92711
   A35        1.85854   0.00002  -0.00056  -0.00113  -0.00168   1.85686
   A36        2.31174  -0.00004   0.00023   0.00004   0.00038   2.31212
   A37        2.13421   0.00029  -0.00016   0.00080   0.00054   2.13476
   A38        1.83614  -0.00025  -0.00011  -0.00045  -0.00060   1.83554
   A39        1.90632   0.00016   0.00005   0.00004   0.00008   1.90641
   A40        2.26580  -0.00039   0.00006  -0.00235  -0.00229   2.26351
   A41        2.11066   0.00024  -0.00014   0.00250   0.00236   2.11302
   A42        1.90098   0.00020   0.00000   0.00043   0.00045   1.90143
   A43        2.18719  -0.00010  -0.00010  -0.00026  -0.00038   2.18681
   A44        2.19492  -0.00010   0.00010  -0.00022  -0.00014   2.19478
   A45        1.91307   0.00002   0.00017   0.00025   0.00049   1.91356
   A46        2.16752   0.00006  -0.00023  -0.00001  -0.00028   2.16725
   A47        2.20256  -0.00008   0.00007  -0.00025  -0.00021   2.20235
   A48        1.86824  -0.00013  -0.00010  -0.00027  -0.00043   1.86782
   A49        2.18701  -0.00113  -0.00061  -0.00431  -0.00462   2.18239
   A50        2.22684   0.00126   0.00074   0.00453   0.00503   2.23187
   A51        1.94486  -0.00009   0.00096   0.00049   0.00149   1.94635
   A52        1.93510  -0.00006  -0.00052  -0.00082  -0.00131   1.93379
   A53        1.92261  -0.00009   0.00030  -0.00021   0.00011   1.92272
   A54        1.89244   0.00011  -0.00030   0.00040   0.00007   1.89251
   A55        1.88433   0.00008  -0.00046  -0.00046  -0.00094   1.88340
   A56        1.88258   0.00007  -0.00002   0.00063   0.00056   1.88314
   A57        1.96335  -0.00106   0.00021  -0.00226  -0.00206   1.96129
   A58        1.90738   0.00007   0.00020  -0.00042  -0.00020   1.90719
   A59        1.91042   0.00049   0.00042   0.00192   0.00232   1.91274
   A60        1.90650   0.00027  -0.00068  -0.00212  -0.00281   1.90369
   A61        1.91751   0.00037   0.00010   0.00236   0.00246   1.91997
   A62        1.85553  -0.00009  -0.00028   0.00067   0.00039   1.85591
   A63        2.29954  -0.00140   0.00058  -0.00045   0.00018   2.29972
   A64        2.15430   0.00124  -0.00065  -0.00017  -0.00090   2.15340
   A65        1.82615   0.00016   0.00001   0.00026   0.00028   1.82643
   A66        1.91660   0.00006   0.00007  -0.00038  -0.00032   1.91628
   A67        2.24326  -0.00013   0.00022  -0.00021   0.00000   2.24327
   A68        2.12326   0.00007  -0.00027   0.00062   0.00036   2.12362
   A69        1.90651  -0.00023  -0.00024  -0.00033  -0.00058   1.90593
   A70        2.18675   0.00015   0.00005   0.00023   0.00028   2.18703
   A71        2.18985   0.00008   0.00020   0.00006   0.00025   2.19010
   A72        1.91291  -0.00017   0.00016   0.00032   0.00052   1.91343
   A73        2.17051   0.00006  -0.00028  -0.00048  -0.00078   2.16973
   A74        2.19971   0.00010   0.00013   0.00014   0.00025   2.19997
   A75        1.86242   0.00019  -0.00002   0.00009   0.00004   1.86246
   A76        2.15274  -0.00137   0.00110   0.00204   0.00324   2.15598
   A77        2.21907   0.00119  -0.00210  -0.00427  -0.00650   2.21257
   A78        1.99994   0.00005   0.00235   0.00839   0.01252   2.01246
   A79        2.30045  -0.00108   0.00709   0.00269   0.00750   2.30795
   A80        1.88199   0.00118   0.00403   0.01059   0.01038   1.89238
   A81        1.12775   0.00020  -0.02511  -0.04056  -0.06472   1.06303
   A82        2.98978  -0.00002  -0.00314  -0.01641  -0.02099   2.96879
   A83        1.88911  -0.00019  -0.00010  -0.00080  -0.00091   1.88819
   A84        1.88012  -0.00004   0.00020  -0.00047  -0.00008   1.88005
   A85        1.95535   0.00011   0.00073   0.00145   0.00219   1.95754
   A86        1.87513  -0.00010  -0.00008  -0.00026  -0.00034   1.87478
   A87        1.93628   0.00018  -0.00008   0.00102   0.00077   1.93705
   A88        1.92505   0.00003  -0.00070  -0.00104  -0.00173   1.92332
   A89        1.91339  -0.00022  -0.00056  -0.00163  -0.00215   1.91125
   A90        1.91574  -0.00034   0.00004   0.00001  -0.00015   1.91559
   A91        1.98568   0.00104   0.00157   0.00550   0.00735   1.99303
   A92        1.86689   0.00016   0.00036  -0.00071  -0.00032   1.86657
   A93        1.87786  -0.00020  -0.00121  -0.00064  -0.00192   1.87593
   A94        1.90027  -0.00049  -0.00028  -0.00291  -0.00327   1.89700
   A95        1.91441   0.00032   0.00069   0.00228   0.00319   1.91760
   A96        1.91619  -0.00058  -0.00060  -0.00247  -0.00307   1.91312
   A97        1.92427   0.00060  -0.00114   0.00082  -0.00072   1.92354
   A98        1.88600   0.00016   0.00027   0.00070   0.00092   1.88692
   A99        1.92415  -0.00022   0.00058   0.00184   0.00247   1.92663
   A100       1.89835  -0.00030   0.00022  -0.00326  -0.00285   1.89550
   A101       2.10882  -0.00193  -0.00125  -0.00165  -0.00299   2.10582
   A102       2.08042   0.00096  -0.00009   0.00190   0.00181   2.08223
   A103       2.09261   0.00094   0.00152  -0.00093   0.00059   2.09321
   A104       3.07863  -0.01046  -0.00269  -0.00548  -0.00800   3.07063
   A105       2.08731  -0.00025  -0.00022   0.00176   0.00151   2.08882
   A106       2.10365  -0.00021  -0.00053  -0.00014  -0.00070   2.10295
   A107       2.07337   0.00040  -0.00067   0.00091   0.00020   2.07358
   A108       1.73957   0.00064  -0.00395  -0.00580  -0.00980   1.72977
   A109       1.84676  -0.00035   0.00160   0.00423   0.00614   1.85290
   A110       1.94846  -0.00098  -0.00768  -0.01594  -0.02406   1.92440
   A111       2.12660  -0.00051   0.00389   0.00609   0.00973   2.13633
   A112       1.94648  -0.00133   0.00129   0.00391   0.00520   1.95168
   A113       1.85050   0.00226   0.00309   0.00398   0.00692   1.85742
    D1       -0.97024   0.00001  -0.00061  -0.00557  -0.00637  -0.97661
    D2        1.13681  -0.00008  -0.00157  -0.00765  -0.00946   1.12736
    D3       -3.10626  -0.00003  -0.00168  -0.00770  -0.00946  -3.11572
    D4       -3.06149   0.00001  -0.00141  -0.00624  -0.00765  -3.06914
    D5       -0.95444  -0.00009  -0.00237  -0.00832  -0.01074  -0.96517
    D6        1.08568  -0.00003  -0.00247  -0.00837  -0.01074   1.07493
    D7        1.12746   0.00007  -0.00105  -0.00539  -0.00631   1.12115
    D8       -3.04867  -0.00002  -0.00201  -0.00747  -0.00940  -3.05807
    D9       -1.00856   0.00003  -0.00212  -0.00751  -0.00941  -1.01796
   D10       -1.03621  -0.00006   0.00725  -0.00478   0.00261  -1.03360
   D11        1.07225  -0.00004   0.00665  -0.00322   0.00338   1.07563
   D12       -3.13491  -0.00009   0.00697  -0.00405   0.00298  -3.13194
   D13        3.12514  -0.00006   0.00735  -0.00455   0.00294   3.12808
   D14       -1.04958  -0.00004   0.00675  -0.00300   0.00370  -1.04588
   D15        1.02644  -0.00009   0.00707  -0.00382   0.00330   1.02974
   D16        1.11118   0.00000   0.00813  -0.00280   0.00539   1.11656
   D17       -3.06354   0.00002   0.00753  -0.00124   0.00615  -3.05739
   D18       -0.98753  -0.00004   0.00785  -0.00207   0.00576  -0.98177
   D19       -1.07134  -0.00009  -0.01051  -0.00727  -0.01806  -1.08939
   D20        2.04674   0.00013  -0.01501   0.00438  -0.01097   2.03578
   D21        3.07853  -0.00015  -0.00929  -0.00846  -0.01775   3.06079
   D22       -0.08657   0.00006  -0.01379   0.00319  -0.01066  -0.09723
   D23        1.03713  -0.00019  -0.01047  -0.00994  -0.02053   1.01660
   D24       -2.12798   0.00003  -0.01497   0.00171  -0.01344  -2.14142
   D25       -3.03586  -0.00029  -0.00265  -0.00608  -0.00961  -3.04548
   D26        0.12988  -0.00050   0.00198  -0.01805  -0.01689   0.11299
   D27        2.92040   0.00017   0.00345   0.00400   0.00725   2.92765
   D28       -0.24680   0.00041  -0.00147   0.01667   0.01494  -0.23186
   D29       -1.93547  -0.00057  -0.06373  -0.13943  -0.20207  -2.13754
   D30        0.97795  -0.00063   0.02567   0.01959   0.04771   1.02566
   D31       -0.98404  -0.00007  -0.00456  -0.02055  -0.02511  -1.00915
   D32        1.11599  -0.00004  -0.00462  -0.01955  -0.02412   1.09187
   D33       -3.13096  -0.00003  -0.00517  -0.02053  -0.02570   3.12653
   D34       -3.07457  -0.00008  -0.00441  -0.02080  -0.02519  -3.09977
   D35       -0.97454  -0.00005  -0.00448  -0.01979  -0.02421  -0.99875
   D36        1.06169  -0.00004  -0.00503  -0.02078  -0.02578   1.03591
   D37        1.12738  -0.00010  -0.00440  -0.02019  -0.02467   1.10271
   D38       -3.05577  -0.00006  -0.00447  -0.01919  -0.02368  -3.07946
   D39       -1.01954  -0.00006  -0.00502  -0.02017  -0.02526  -1.04480
   D40        2.08685   0.00007   0.01205   0.04646   0.05857   2.14542
   D41       -0.99662  -0.00003   0.01321   0.03615   0.04941  -0.94722
   D42       -0.02846  -0.00002   0.01180   0.04433   0.05614   0.02768
   D43       -3.11193  -0.00012   0.01296   0.03402   0.04698  -3.06496
   D44       -2.05768   0.00011   0.01266   0.04704   0.05973  -1.99795
   D45        1.14203   0.00001   0.01382   0.03673   0.05057   1.19260
   D46       -3.08841   0.00011  -0.00242  -0.00208  -0.00449  -3.09290
   D47        0.08412  -0.00006  -0.00158  -0.00937  -0.01095   0.07317
   D48        0.00227   0.00021  -0.00344   0.00698   0.00356   0.00583
   D49       -3.10838   0.00004  -0.00260  -0.00031  -0.00290  -3.11128
   D50        3.09776  -0.00012   0.00230   0.00023   0.00253   3.10029
   D51       -0.02958  -0.00008   0.00216   0.00457   0.00674  -0.02284
   D52        0.00059  -0.00020   0.00318  -0.00765  -0.00449  -0.00390
   D53       -3.12675  -0.00015   0.00304  -0.00331  -0.00028  -3.12703
   D54       -0.00435  -0.00015   0.00248  -0.00383  -0.00136  -0.00571
   D55       -3.09890  -0.00022   0.00172  -0.00271  -0.00103  -3.09993
   D56        3.10954  -0.00001   0.00174   0.00260   0.00435   3.11389
   D57        0.01499  -0.00008   0.00097   0.00372   0.00469   0.01968
   D58       -0.00338   0.00011  -0.00174   0.00555   0.00382   0.00044
   D59        3.13115   0.00006   0.00001   0.00407   0.00410   3.13525
   D60        3.12389   0.00007  -0.00160   0.00119  -0.00041   3.12347
   D61       -0.02476   0.00001   0.00015  -0.00029  -0.00014  -0.02490
   D62        0.00471   0.00002  -0.00043  -0.00109  -0.00153   0.00318
   D63        3.09785   0.00001   0.00031  -0.00256  -0.00222   3.09563
   D64       -3.12965   0.00008  -0.00222   0.00042  -0.00181  -3.13146
   D65       -0.03651   0.00006  -0.00148  -0.00105  -0.00250  -0.03901
   D66        2.84719   0.00033  -0.00929  -0.02487  -0.03434   2.81285
   D67        0.62721   0.00075  -0.01244  -0.03072  -0.04313   0.58408
   D68       -1.37815  -0.00124  -0.01321  -0.02992  -0.04283  -1.42098
   D69       -0.23763   0.00030  -0.01017  -0.02331  -0.03371  -0.27133
   D70       -2.45761   0.00072  -0.01332  -0.02917  -0.04250  -2.50010
   D71        1.82021  -0.00127  -0.01410  -0.02837  -0.04219   1.77802
   D72       -1.04804  -0.00013  -0.00206   0.00413   0.00209  -1.04595
   D73        3.11442   0.00018  -0.00147   0.00861   0.00714   3.12157
   D74        1.08886  -0.00003  -0.00149   0.00697   0.00549   1.09435
   D75        1.06161  -0.00010  -0.00214   0.00441   0.00229   1.06390
   D76       -1.05911   0.00022  -0.00156   0.00889   0.00734  -1.05177
   D77       -3.08467   0.00001  -0.00157   0.00725   0.00568  -3.07899
   D78       -3.13903  -0.00011  -0.00230   0.00453   0.00222  -3.13681
   D79        1.02343   0.00020  -0.00171   0.00901   0.00728   1.03071
   D80       -1.00213  -0.00001  -0.00173   0.00737   0.00562  -0.99651
   D81       -1.35014   0.00036  -0.03076  -0.05930  -0.09010  -1.44025
   D82        1.69164   0.00026  -0.03181  -0.06480  -0.09664   1.59500
   D83        0.77108  -0.00007  -0.03084  -0.06281  -0.09366   0.67742
   D84       -2.47032  -0.00017  -0.03188  -0.06832  -0.10020  -2.57052
   D85        2.80014   0.00019  -0.03151  -0.06189  -0.09342   2.70672
   D86       -0.44126   0.00009  -0.03256  -0.06740  -0.09996  -0.54122
   D87        3.03750   0.00003  -0.00232  -0.00499  -0.00727   3.03024
   D88       -0.11554  -0.00004  -0.00049  -0.00162  -0.00211  -0.11765
   D89       -0.01804   0.00006  -0.00138  -0.00024  -0.00157  -0.01961
   D90        3.11210  -0.00002   0.00044   0.00314   0.00359   3.11569
   D91       -3.05249   0.00000   0.00261   0.00119   0.00376  -3.04873
   D92        0.10153   0.00009   0.00225   0.00505   0.00729   0.10882
   D93        0.01220  -0.00018   0.00185  -0.00308  -0.00126   0.01094
   D94       -3.11697  -0.00009   0.00149   0.00078   0.00227  -3.11470
   D95        0.01748   0.00009   0.00042   0.00349   0.00386   0.02135
   D96       -2.81350  -0.00023   0.00405   0.01094   0.01497  -2.79853
   D97       -3.11359   0.00015  -0.00126   0.00039  -0.00087  -3.11446
   D98        0.33861  -0.00016   0.00237   0.00785   0.01023   0.34884
   D99       -0.00175   0.00025  -0.00167   0.00545   0.00378   0.00203
   D100       3.12956   0.00000  -0.00016   0.00353   0.00342   3.13298
   D101       3.12739   0.00016  -0.00131   0.00158   0.00024   3.12763
   D102      -0.02448  -0.00009   0.00020  -0.00034  -0.00012  -0.02460
   D103      -0.00943  -0.00020   0.00077  -0.00543  -0.00463  -0.01407
   D104       2.80611  -0.00048  -0.00229  -0.01173  -0.01388   2.79223
   D105      -3.14053   0.00005  -0.00077  -0.00346  -0.00425   3.13840
   D106      -0.32499  -0.00022  -0.00383  -0.00976  -0.01350  -0.33849
   D107       1.06416   0.00012   0.01068   0.02402   0.03455   1.09872
   D108       3.08080  -0.00008   0.01159   0.02790   0.03950   3.12031
   D109      -0.99515   0.00143   0.02115   0.04386   0.06526  -0.92988
   D110      -1.70140   0.00006   0.01454   0.03190   0.04622  -1.65518
   D111       0.31524  -0.00014   0.01545   0.03578   0.05117   0.36641
   D112       2.52248   0.00138   0.02500   0.05174   0.07693   2.59941
   D113      -0.68689   0.00075  -0.00495  -0.00260  -0.00249  -0.68938
   D114       1.92106   0.00151   0.02642   0.05438   0.08352   2.00457
   D115       3.12610  -0.00011   0.10153   0.19807   0.29871  -2.85837
   D116       0.39418  -0.00009   0.07622   0.15662   0.23361   0.62779
   D117       2.66999  -0.00030  -0.03545  -0.06202  -0.09727   2.57272
   D118       0.70787  -0.00057  -0.03374  -0.06122  -0.09485   0.61302
   D119      -1.54165  -0.00051  -0.04199  -0.07634  -0.11858  -1.66022
   D120      -0.97899   0.00022  -0.00615  -0.00816  -0.01503  -0.99402
   D121      -2.94111  -0.00005  -0.00444  -0.00736  -0.01261  -2.95371
   D122       1.09256   0.00001  -0.01269  -0.02248  -0.03634   1.05623
   D123       3.09885  -0.00011  -0.00310  -0.00909  -0.01212   3.08672
   D124       1.05306   0.00002  -0.00324  -0.00727  -0.01038   1.04267
   D125      -1.08097   0.00018  -0.00401  -0.00737  -0.01119  -1.09217
   D126      -1.07094  -0.00015  -0.00278  -0.00839  -0.01124  -1.08217
   D127      -3.11673  -0.00002  -0.00292  -0.00658  -0.00950  -3.12622
   D128       1.03243   0.00013  -0.00368  -0.00668  -0.01031   1.02212
   D129       1.00465  -0.00014  -0.00337  -0.00874  -0.01229   0.99236
   D130      -1.04114  -0.00001  -0.00351  -0.00693  -0.01055  -1.05169
   D131       3.10801   0.00014  -0.00427  -0.00702  -0.01136   3.09666
   D132      -1.04580  -0.00029  -0.00597   0.01398   0.00788  -1.03793
   D133      -3.11573  -0.00032  -0.00635   0.01324   0.00669  -3.10905
   D134       1.07627   0.00003  -0.00553   0.01831   0.01258   1.08885
   D135       1.07741  -0.00004  -0.00653   0.01501   0.00851   1.08592
   D136      -0.99252  -0.00007  -0.00691   0.01426   0.00732  -0.98519
   D137      -3.08370   0.00029  -0.00609   0.01934   0.01322  -3.07048
   D138       3.09484  -0.00021  -0.00689   0.01234   0.00544   3.10028
   D139       1.02491  -0.00024  -0.00727   0.01159   0.00425   1.02916
   D140      -1.06627   0.00012  -0.00646   0.01666   0.01015  -1.05612
   D141       1.34401  -0.00127   0.00735  -0.01637  -0.00930   1.33472
   D142      -1.74193  -0.00073   0.00393  -0.00215   0.00173  -1.74020
   D143      -2.82290  -0.00062   0.00785  -0.01177  -0.00415  -2.82705
   D144       0.37435  -0.00008   0.00443   0.00245   0.00687   0.38122
   D145      -0.75792  -0.00074   0.00864  -0.01180  -0.00331  -0.76123
   D146       2.43932  -0.00020   0.00522   0.00242   0.00771   2.44704
   D147      -3.13529  -0.00044   0.00993  -0.15186  -0.14147   3.00642
   D148      -0.04974  -0.00099   0.01332  -0.16609  -0.15253  -0.20226
   D149       2.89196  -0.00067   0.00232  -0.01808  -0.01588   2.87609
   D150      -0.03973  -0.00042   0.01064  -0.03209  -0.02157  -0.06130
   D151      -0.19450  -0.00005  -0.00097  -0.00397  -0.00482  -0.19932
   D152      -3.12620   0.00021   0.00736  -0.01798  -0.01051  -3.13671
   D153       1.94504  -0.00023  -0.01295   0.17152   0.15876   2.10380
   D154      -2.40900  -0.00076  -0.02149   0.15761   0.13628  -2.27272
   D155      -0.05802  -0.00061  -0.01281   0.17220   0.15962   0.10160
         Item               Value     Threshold  Converged?
 Maximum Force            0.010372     0.000450     NO 
 RMS     Force            0.000757     0.000300     NO 
 Maximum Displacement     0.262342     0.001800     NO 
 RMS     Displacement     0.039682     0.001200     NO 
 Predicted change in Energy=-2.415552D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.189555    0.735655    1.087278
      2          6           0       -4.675168    1.229038   -0.295096
      3          6           0       -4.829224    0.098581   -1.351086
      4          6           0       -3.531013   -0.653934   -1.614459
      5          8           0       -2.540843    0.091048   -2.120293
      6          8           0       -3.418835   -1.887955   -1.347725
      7          6           0       -1.310682    5.019214    1.664279
      8          6           0       -1.190687    4.561088    0.189397
      9          6           0       -0.366619    3.314355    0.048859
     10          6           0       -0.637363    2.071532   -0.497314
     11          7           0        0.936222    3.213967    0.562609
     12          6           0        1.409297    1.953181    0.329167
     13          7           0        0.475049    1.232003   -0.311953
     14          6           0        5.996603    1.160643    1.328277
     15          6           0        5.930501   -0.332208    0.896238
     16          6           0        4.754390   -0.618202    0.001926
     17          6           0        3.422679   -0.877000    0.283138
     18          7           0        4.814449   -0.549141   -1.398714
     19          6           0        3.560971   -0.746107   -1.913491
     20          7           0        2.687084   -0.937713   -0.912231
     21          1           0       -4.854716   -0.044186    1.481686
     22          1           0       -4.169213    1.560852    1.812109
     23          1           0       -3.176528    0.318802    1.020895
     24          1           0       -5.653262    1.717788   -0.185854
     25          1           0       -3.985251    1.988613   -0.686596
     26          1           0       -5.578315   -0.629256   -1.021339
     27          1           0       -5.165945    0.539784   -2.297289
     28          1           0       -1.748945    4.231113    2.288165
     29          1           0       -1.951625    5.904825    1.737276
     30          1           0       -0.335831    5.289941    2.091354
     31          1           0       -2.186246    4.360931   -0.220087
     32          1           0       -0.763781    5.373168   -0.416061
     33          1           0       -1.518439    1.723357   -1.018152
     34          1           0        1.433939    3.952763    1.042808
     35          1           0        2.389229    1.611522    0.617855
     36          1           0        6.084757    1.826931    0.461234
     37          1           0        5.099397    1.442844    1.892761
     38          1           0        6.866817    1.329229    1.972732
     39          1           0        5.863781   -0.964360    1.788648
     40          1           0        6.864013   -0.610566    0.389697
     41          1           0        2.955497   -1.025675    1.243729
     42          1           0        5.655401   -0.393236   -1.941768
     43          1           0        3.327448   -0.734988   -2.966122
     44          8           0       -0.351862   -0.768776   -2.669681
     45          1           0       -0.224128   -1.282972   -3.485039
     46          1           0       -1.530708   -0.388792   -2.453025
     47          6           0       -2.402285   -1.654115    3.447750
     48          1           0       -2.846958   -1.360089    2.492991
     49          1           0       -2.925802   -2.550504    3.808329
     50          1           0       -2.595120   -0.849340    4.167759
     51          6           0       -0.883451   -1.910760    3.328724
     52          1           0       -0.473152   -2.147085    4.318497
     53          1           0       -0.378236   -0.997605    2.981998
     54          6           0       -0.506141   -3.085222    2.371994
     55          1           0       -0.966774   -4.016434    2.724939
     56          1           0        0.581293   -3.222674    2.369234
     57          6           0       -0.958456   -2.774844    0.957194
     58          8           0       -0.302284   -1.947394    0.226759
     59          7           0       -2.097853   -3.314976    0.498660
     60          1           0       -2.540090   -2.932014   -0.365172
     61          1           0       -2.624124   -3.964989    1.069060
     62         30           0        0.623825   -0.713582   -1.002499
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1753212      0.1056389      0.0896774
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2950.4915121993 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19657 LenP2D=   73765.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.64D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000734   -0.000935    0.000673 Ang=   0.16 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48240403     A.U. after   11 cycles
            NFock= 11  Conv=0.66D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19657 LenP2D=   73765.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000504844   -0.000240370   -0.000282511
      3        6           0.000317270    0.000132672    0.001356110
      4        6           0.001443973    0.000584323   -0.000701607
      5        8          -0.002141815   -0.001847500    0.000244822
      6        8           0.001470137    0.001603670   -0.001303659
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000056978   -0.000116361    0.000033506
      9        6          -0.000329641    0.000386970    0.000259835
     10        6          -0.000177700   -0.000440769   -0.000586520
     11        7          -0.000261578    0.000389125    0.000296208
     12        6           0.000008104   -0.000197266    0.000024808
     13        7           0.000837982   -0.000217882    0.000081177
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000157391   -0.000014552   -0.000136188
     16        6           0.000996461   -0.000113046   -0.000334781
     17        6          -0.000879783    0.000322136    0.000474190
     18        7           0.000415423    0.000192803    0.000462970
     19        6          -0.000192991    0.000259629   -0.000096020
     20        7          -0.000312496   -0.000714655   -0.000815612
     21        1           0.000141381    0.000179286   -0.000036463
     22        1          -0.000034387   -0.000286616   -0.000314663
     23        1           0.000100847    0.000028437    0.000074036
     24        1           0.000068106   -0.000011675    0.000130267
     25        1           0.000267830   -0.000059774   -0.000029789
     26        1           0.000288939   -0.000023864   -0.000042978
     27        1          -0.000136101    0.000225538   -0.000420923
     28        1           0.000137883    0.000026852   -0.000111543
     29        1          -0.000034402    0.000142208   -0.000118474
     30        1           0.000299288    0.000134465    0.000206390
     31        1          -0.000137872    0.000005791    0.000038905
     32        1           0.000197300    0.000155476   -0.000028556
     33        1           0.000145110    0.000084670    0.000292340
     34        1           0.000051188    0.000033239   -0.000078285
     35        1           0.000048278   -0.000102608   -0.000048215
     36        1          -0.000022681   -0.000025246   -0.000130273
     37        1          -0.000074079    0.000041162    0.000060076
     38        1           0.000011860   -0.000076269   -0.000026572
     39        1          -0.000231197   -0.000028692    0.000143036
     40        1           0.000236479   -0.000010045   -0.000008878
     41        1           0.000106527   -0.000035791   -0.000052467
     42        1           0.000054655    0.000014056   -0.000062379
     43        1          -0.000033983    0.000014728   -0.000021908
     44        8          -0.000366600   -0.001082767   -0.002324991
     45        1           0.000033921    0.000700544    0.001686906
     46        1          -0.000999097    0.000254187    0.000944087
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000016197   -0.000157043   -0.000223842
     49        1          -0.000004171    0.000141579   -0.000065589
     50        1          -0.000050350   -0.000016331   -0.000060452
     51        6           0.000409153    0.000021289   -0.000069481
     52        1           0.000171077   -0.000058003    0.000492060
     53        1          -0.000196969   -0.000353924    0.000049205
     54        6          -0.000403046    0.000736582   -0.000349491
     55        1          -0.000128040    0.000343154    0.000050537
     56        1          -0.000055008   -0.000125730   -0.000134913
     57        6          -0.004862266   -0.001697084   -0.004904271
     58        8           0.006678347    0.001598124    0.007647230
     59        7           0.000868160    0.000558692   -0.000484172
     60        1           0.000462576   -0.000256862    0.000981121
     61        1          -0.000075054    0.000041691    0.000350109
     62       30          -0.002984556   -0.000510002   -0.001785628
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007647230 RMS     0.001067935

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.009462073 RMS     0.000692466
 Search for a local minimum.
 Step number  53 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   52   53
 DE= -2.74D-04 DEPred=-2.42D-04 R= 1.14D+00
 TightC=F SS=  1.41D+00  RLast= 7.03D-01 DXNew= 4.2426D+00 2.1076D+00
 Trust test= 1.14D+00 RLast= 7.03D-01 DXMaxT set to 2.52D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  0  1  0
 ITU=  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00003   0.00055   0.00236   0.00252   0.00285
     Eigenvalues ---    0.00305   0.00317   0.00356   0.00517   0.00545
     Eigenvalues ---    0.00619   0.00916   0.01018   0.01172   0.01407
     Eigenvalues ---    0.01668   0.01702   0.01746   0.02008   0.02246
     Eigenvalues ---    0.02314   0.02317   0.02353   0.02439   0.02528
     Eigenvalues ---    0.02558   0.02720   0.02748   0.02920   0.03013
     Eigenvalues ---    0.03109   0.03245   0.03528   0.03667   0.03876
     Eigenvalues ---    0.04051   0.04283   0.04472   0.04515   0.04631
     Eigenvalues ---    0.04757   0.04947   0.04991   0.05290   0.05305
     Eigenvalues ---    0.05375   0.05410   0.05452   0.05463   0.05532
     Eigenvalues ---    0.05553   0.05584   0.05614   0.05647   0.05697
     Eigenvalues ---    0.06465   0.07285   0.08536   0.08591   0.08657
     Eigenvalues ---    0.08938   0.09224   0.09411   0.09465   0.09595
     Eigenvalues ---    0.10293   0.11827   0.12146   0.12366   0.12467
     Eigenvalues ---    0.12729   0.12856   0.12932   0.13999   0.14216
     Eigenvalues ---    0.15125   0.15404   0.15721   0.15797   0.15932
     Eigenvalues ---    0.15971   0.15993   0.15997   0.15999   0.15999
     Eigenvalues ---    0.16001   0.16006   0.16013   0.16026   0.16044
     Eigenvalues ---    0.16046   0.16078   0.16108   0.16206   0.16272
     Eigenvalues ---    0.16640   0.17039   0.17579   0.19054   0.19387
     Eigenvalues ---    0.19622   0.21919   0.22079   0.22490   0.22623
     Eigenvalues ---    0.22870   0.23141   0.23792   0.23938   0.24157
     Eigenvalues ---    0.24278   0.25482   0.25658   0.27352   0.27843
     Eigenvalues ---    0.28323   0.28573   0.28700   0.29091   0.29646
     Eigenvalues ---    0.29806   0.31232   0.32506   0.32668   0.33781
     Eigenvalues ---    0.36644   0.36894   0.36978   0.37059   0.37154
     Eigenvalues ---    0.37205   0.37211   0.37220   0.37222   0.37226
     Eigenvalues ---    0.37227   0.37228   0.37229   0.37229   0.37230
     Eigenvalues ---    0.37231   0.37234   0.37234   0.37239   0.37244
     Eigenvalues ---    0.37247   0.37261   0.37270   0.37286   0.37325
     Eigenvalues ---    0.37584   0.37888   0.38509   0.41397   0.43177
     Eigenvalues ---    0.43745   0.43913   0.45857   0.47294   0.47405
     Eigenvalues ---    0.47690   0.47699   0.48338   0.50563   0.51111
     Eigenvalues ---    0.58458   0.59580   0.59853   0.61249   0.63671
     Eigenvalues ---    0.68221   0.76679   1.44561  12.999941000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   3.18D-05 Eigenvector:
                         D154      D153      D155      D148      D147
   1                    0.44709   0.44492   0.44435  -0.44153  -0.43295
                         D115      D116       D29       R14      D114
   1                   -0.07305  -0.05623   0.05288  -0.03180  -0.02480
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    53   52   51
 RFO step:  Lambda=-1.04410024D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.19013   -0.01678   -0.17335
 Iteration  1 RMS(Cart)=  0.03402948 RMS(Int)=  0.03163098
 Iteration  2 RMS(Cart)=  0.00512871 RMS(Int)=  0.00864963
 Iteration  3 RMS(Cart)=  0.00296238 RMS(Int)=  0.00049073
 Iteration  4 RMS(Cart)=  0.00015346 RMS(Int)=  0.00048851
 New curvilinear step failed, DQL= 8.48D-05 SP=-6.87D-04.
 ITry= 1 IFail=1 DXMaxC= 2.62D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03192345 RMS(Int)=  0.02600298
 Iteration  2 RMS(Cart)=  0.00517404 RMS(Int)=  0.00296891
 Iteration  3 RMS(Cart)=  0.00181746 RMS(Int)=  0.00044267
 New curvilinear step failed, DQL= 9.48D-05 SP=-2.42D-02.
 ITry= 2 IFail=1 DXMaxC= 2.43D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02984042 RMS(Int)=  0.02037415
 Iteration  2 RMS(Cart)=  0.00495869 RMS(Int)=  0.00090659
 Iteration  3 RMS(Cart)=  0.00040546 RMS(Int)=  0.00040454
 New curvilinear step failed, DQL= 3.81D-05 SP=-4.70D-02.
 ITry= 3 IFail=1 DXMaxC= 2.25D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02778504 RMS(Int)=  0.01474665
 Iteration  2 RMS(Cart)=  0.00365239 RMS(Int)=  0.00051944
 Iteration  3 RMS(Cart)=  0.00021254 RMS(Int)=  0.00037376
 New curvilinear step failed, DQL= 2.04D-05 SP=-3.00D-02.
 ITry= 4 IFail=1 DXMaxC= 2.07D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02576404 RMS(Int)=  0.00912367
 Iteration  2 RMS(Cart)=  0.00240189 RMS(Int)=  0.00036137
 Iteration  3 RMS(Cart)=  0.00008244 RMS(Int)=  0.00034970
 New curvilinear step failed, DQL= 1.67D-05 SP=-5.73D-03.
 ITry= 5 IFail=1 DXMaxC= 1.89D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02378349 RMS(Int)=  0.00353050
 Iteration  2 RMS(Cart)=  0.00142250 RMS(Int)=  0.00033140
 Iteration  3 RMS(Cart)=  0.00000140 RMS(Int)=  0.00033140
 Iteration  4 RMS(Cart)=  0.00001272 RMS(Int)=  0.00033141
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00033141
 ITry= 6 IFail=0 DXMaxC= 1.71D-01 DCOld= 1.00D+10 DXMaxT= 2.52D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00024   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00010   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735   0.00008   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00040   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114   0.00049   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690   0.00009   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00053   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00025   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561  -0.00007   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00074   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00031   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750   0.00009   0.00000   0.00000   0.00000   6.28750
    R1        2.92157  -0.00028   0.00037  -0.00071   0.00010   2.92167
    R2        2.07539  -0.00023  -0.00012  -0.00017  -0.00020   2.07519
    R3        2.07590  -0.00042   0.00010  -0.00072  -0.00017   2.07573
    R4        2.07388   0.00008  -0.00011   0.00039  -0.00005   2.07383
    R5        2.93777  -0.00074   0.00081  -0.00057   0.00045   2.93822
    R6        2.07653  -0.00007   0.00005  -0.00078  -0.00034   2.07619
    R7        2.07544   0.00015   0.00004  -0.00064  -0.00028   2.07516
    R8        2.87896  -0.00028  -0.00064  -0.00201  -0.00179   2.87717
    R9        2.06976  -0.00021   0.00006  -0.00037  -0.00012   2.06964
   R10        2.07297   0.00049  -0.00041   0.00052  -0.00015   2.07282
   R11        2.52920  -0.00248   0.00193  -0.00405   0.00052   2.52972
   R12        2.39522  -0.00124  -0.00066   0.00192   0.00103   2.39624
   R13        2.20486   0.00013  -0.01064  -0.01834  -0.01995   2.18490
   R14        7.35302  -0.00172   0.06717  -0.03879   0.04722   7.40024
   R15        2.92728  -0.00016   0.00029  -0.00282  -0.00098   2.92630
   R16        2.07217  -0.00014   0.00001   0.00055   0.00038   2.07255
   R17        2.07047   0.00014  -0.00008  -0.00004  -0.00023   2.07025
   R18        2.07528   0.00038  -0.00005   0.00009  -0.00004   2.07523
   R19        2.83659  -0.00013   0.00033   0.00006   0.00049   2.83708
   R20        2.06912   0.00010   0.00006   0.00014   0.00013   2.06925
   R21        2.07724   0.00022  -0.00015   0.00001  -0.00015   2.07709
   R22        2.61590   0.00019   0.00018   0.00047   0.00054   2.61644
   R23        2.65331   0.00014  -0.00014  -0.00018  -0.00024   2.65307
   R24        2.65681   0.00005   0.00012  -0.00053  -0.00006   2.65675
   R25        2.04300  -0.00030   0.00015  -0.00029   0.00000   2.04300
   R26        2.58269   0.00062  -0.00018   0.00006  -0.00013   2.58257
   R27        1.91239   0.00001  -0.00005  -0.00007  -0.00008   1.91231
   R28        2.53812   0.00001  -0.00032  -0.00056  -0.00059   2.53753
   R29        2.03559   0.00006   0.00003   0.00007   0.00006   2.03566
   R30        3.91145  -0.00016   0.00187   0.00152   0.00278   3.91423
   R31        2.93950  -0.00033   0.00042   0.00039   0.00060   2.94010
   R32        2.07309   0.00008   0.00000   0.00008   0.00000   2.07309
   R33        2.07290   0.00010  -0.00002  -0.00027  -0.00010   2.07280
   R34        2.07097  -0.00002  -0.00001   0.00005   0.00001   2.07098
   R35        2.84391  -0.00062  -0.00036  -0.00030  -0.00051   2.84340
   R36        2.07049   0.00017  -0.00014  -0.00013  -0.00020   2.07029
   R37        2.07484   0.00022  -0.00016  -0.00017  -0.00025   2.07459
   R38        2.61815  -0.00004  -0.00020  -0.00078  -0.00051   2.61764
   R39        2.65247   0.00001   0.00039  -0.00004   0.00033   2.65280
   R40        2.65484  -0.00033  -0.00008  -0.00123  -0.00065   2.65419
   R41        2.03801  -0.00010   0.00003  -0.00015  -0.00004   2.03797
   R42        2.58761   0.00086  -0.00026   0.00104   0.00020   2.58782
   R43        1.91452   0.00008  -0.00005  -0.00005  -0.00007   1.91445
   R44        2.53738   0.00019  -0.00008  -0.00050  -0.00032   2.53706
   R45        2.03766   0.00003   0.00002   0.00001   0.00003   2.03768
   R46        3.92564  -0.00061  -0.00009  -0.00194  -0.00103   3.92461
   R47        1.83753  -0.00089   0.00052  -0.00132   0.00026   1.83779
   R48        2.37611   0.00132   0.01455   0.02714   0.02798   2.40408
   R49        3.65187   0.00113  -0.00321  -0.00670  -0.00659   3.64528
   R50        2.06642   0.00015  -0.00002  -0.00017  -0.00010   2.06632
   R51        2.07664  -0.00013   0.00012  -0.00024  -0.00013   2.07650
   R52        2.07290  -0.00004   0.00011   0.00004   0.00012   2.07302
   R53        2.91954  -0.00061  -0.00028  -0.00176  -0.00089   2.91865
   R54        2.07341   0.00052  -0.00014   0.00000  -0.00014   2.07327
   R55        2.07811  -0.00040   0.00023  -0.00078  -0.00016   2.07795
   R56        2.95007  -0.00037   0.00042  -0.00094  -0.00003   2.95004
   R57        2.07346  -0.00021   0.00004   0.00007   0.00008   2.07354
   R58        2.07131  -0.00005  -0.00001  -0.00064  -0.00032   2.07099
   R59        2.86752  -0.00048   0.00030  -0.00078  -0.00007   2.86745
   R60        2.42649  -0.00005   0.00002   0.00182   0.00107   2.42756
   R61        2.53549  -0.00153   0.00036  -0.00156  -0.00042   2.53507
   R62        3.72762  -0.00088   0.00156  -0.00077   0.00131   3.72893
   R63        1.97152  -0.00109   0.00015   0.00212   0.00121   1.97273
   R64        1.91305   0.00019  -0.00001   0.00028   0.00013   1.91317
    A1        1.93636   0.00003   0.00025   0.00180   0.00112   1.93748
    A2        1.93485  -0.00012  -0.00015  -0.00106  -0.00076   1.93409
    A3        1.93593   0.00010  -0.00022   0.00128   0.00047   1.93640
    A4        1.88353   0.00000   0.00043  -0.00134  -0.00031   1.88322
    A5        1.88712  -0.00001  -0.00016   0.00063   0.00024   1.88736
    A6        1.88404  -0.00001  -0.00013  -0.00141  -0.00080   1.88324
    A7        1.98934  -0.00044   0.00065   0.00021   0.00052   1.98985
    A8        1.90989   0.00003   0.00032  -0.00055   0.00019   1.91009
    A9        1.91998   0.00012   0.00014  -0.00141  -0.00055   1.91943
   A10        1.87838   0.00024  -0.00131   0.00078  -0.00086   1.87751
   A11        1.89972   0.00008   0.00038  -0.00122  -0.00017   1.89955
   A12        1.86186   0.00000  -0.00027   0.00241   0.00091   1.86277
   A13        1.97378   0.00000  -0.00040   0.00399   0.00116   1.97494
   A14        1.92463   0.00002  -0.00049   0.00224   0.00072   1.92535
   A15        1.90060   0.00006  -0.00042  -0.00133  -0.00094   1.89966
   A16        1.88243  -0.00014   0.00040  -0.00173  -0.00037   1.88206
   A17        1.88716   0.00004   0.00048  -0.00161  -0.00016   1.88700
   A18        1.89339   0.00001   0.00050  -0.00184  -0.00047   1.89291
   A19        2.00515   0.00043  -0.00092   0.00472   0.00140   2.00654
   A20        2.11757  -0.00029   0.00026   0.00151   0.00089   2.11847
   A21        2.16034  -0.00014   0.00065  -0.00615  -0.00226   2.15808
   A22        2.11691   0.00038  -0.00026  -0.02067  -0.01172   2.10519
   A23        1.37525   0.00052  -0.00982   0.01393  -0.00367   1.37158
   A24        1.93919  -0.00008   0.00021   0.00103   0.00063   1.93982
   A25        1.92602  -0.00016   0.00033  -0.00136  -0.00032   1.92570
   A26        1.95456   0.00010   0.00038   0.00004   0.00038   1.95494
   A27        1.88517   0.00014  -0.00032   0.00047  -0.00007   1.88511
   A28        1.88673   0.00001  -0.00020  -0.00092  -0.00069   1.88604
   A29        1.86933   0.00001  -0.00045   0.00075   0.00004   1.86936
   A30        1.95768  -0.00013   0.00091  -0.00044   0.00096   1.95864
   A31        1.91740  -0.00010   0.00026  -0.00098  -0.00025   1.91715
   A32        1.91349   0.00007  -0.00001  -0.00070  -0.00051   1.91298
   A33        1.88843   0.00009  -0.00049   0.00009  -0.00051   1.88792
   A34        1.92711   0.00003  -0.00018   0.00038  -0.00007   1.92704
   A35        1.85686   0.00004  -0.00057   0.00176   0.00034   1.85720
   A36        2.31212  -0.00005   0.00017  -0.00050  -0.00001   2.31210
   A37        2.13476   0.00015   0.00003   0.00031   0.00016   2.13491
   A38        1.83554  -0.00010  -0.00017   0.00042   0.00000   1.83554
   A39        1.90641   0.00017   0.00004  -0.00098  -0.00043   1.90598
   A40        2.26351  -0.00012  -0.00041  -0.00009  -0.00046   2.26304
   A41        2.11302  -0.00004   0.00039   0.00106   0.00091   2.11393
   A42        1.90143  -0.00002   0.00009  -0.00006   0.00009   1.90152
   A43        2.18681   0.00001  -0.00012   0.00041   0.00008   2.18689
   A44        2.19478   0.00001   0.00002  -0.00032  -0.00016   2.19462
   A45        1.91356  -0.00007   0.00017  -0.00051  -0.00004   1.91353
   A46        2.16725   0.00014  -0.00016   0.00045   0.00005   2.16729
   A47        2.20235  -0.00007  -0.00001   0.00004  -0.00001   2.20234
   A48        1.86782   0.00002  -0.00012   0.00115   0.00039   1.86821
   A49        2.18239  -0.00092  -0.00115  -0.00830  -0.00513   2.17726
   A50        2.23187   0.00090   0.00128   0.00694   0.00464   2.23651
   A51        1.94635  -0.00013   0.00071   0.00022   0.00085   1.94719
   A52        1.93379   0.00007  -0.00048   0.00000  -0.00050   1.93328
   A53        1.92272  -0.00009   0.00015  -0.00030   0.00001   1.92274
   A54        1.89251   0.00003  -0.00012   0.00006  -0.00010   1.89241
   A55        1.88340   0.00010  -0.00038  -0.00041  -0.00056   1.88284
   A56        1.88314   0.00003   0.00010   0.00044   0.00028   1.88342
   A57        1.96129  -0.00080  -0.00030  -0.00308  -0.00183   1.95946
   A58        1.90719   0.00005   0.00005  -0.00093  -0.00038   1.90681
   A59        1.91274   0.00032   0.00063   0.00099   0.00108   1.91382
   A60        1.90369   0.00016  -0.00084  -0.00201  -0.00185   1.90184
   A61        1.91997   0.00034   0.00051   0.00310   0.00206   1.92203
   A62        1.85591  -0.00004  -0.00005   0.00218   0.00104   1.85695
   A63        2.29972  -0.00126   0.00029  -0.00331  -0.00126   2.29846
   A64        2.15340   0.00112  -0.00046   0.00307   0.00095   2.15435
   A65        1.82643   0.00013   0.00006  -0.00025  -0.00006   1.82637
   A66        1.91628   0.00013  -0.00003   0.00066   0.00027   1.91655
   A67        2.24327  -0.00012   0.00010  -0.00127  -0.00053   2.24274
   A68        2.12362  -0.00001  -0.00005   0.00059   0.00026   2.12388
   A69        1.90593  -0.00019  -0.00022  -0.00009  -0.00026   1.90567
   A70        2.18703   0.00013   0.00008   0.00037   0.00026   2.18729
   A71        2.19010   0.00007   0.00014  -0.00032  -0.00002   2.19008
   A72        1.91343  -0.00023   0.00017  -0.00054  -0.00005   1.91338
   A73        2.16973   0.00014  -0.00027   0.00055  -0.00002   2.16972
   A74        2.19997   0.00008   0.00011  -0.00003   0.00006   2.20003
   A75        1.86246   0.00016   0.00000   0.00035   0.00014   1.86260
   A76        2.15598  -0.00151   0.00110  -0.00146   0.00052   2.15650
   A77        2.21257   0.00133  -0.00217  -0.00180  -0.00324   2.20932
   A78        2.01246   0.00053   0.00342  -0.00109   0.00427   2.01673
   A79        2.30795  -0.00119   0.00457  -0.00850  -0.00127   2.30668
   A80        1.89238   0.00069   0.00376   0.01727   0.00959   1.90197
   A81        1.06303   0.00017  -0.02344  -0.00817  -0.02700   1.03603
   A82        2.96879   0.00063  -0.00538  -0.01396  -0.01329   2.95550
   A83        1.88819  -0.00005  -0.00022   0.00098   0.00036   1.88855
   A84        1.88005   0.00007   0.00007   0.00013   0.00015   1.88020
   A85        1.95754  -0.00021   0.00074  -0.00245  -0.00057   1.95697
   A86        1.87478  -0.00007  -0.00010  -0.00077  -0.00039   1.87439
   A87        1.93705   0.00012   0.00011  -0.00038  -0.00009   1.93696
   A88        1.92332   0.00014  -0.00064   0.00254   0.00055   1.92387
   A89        1.91125   0.00028  -0.00066   0.00277   0.00070   1.91195
   A90        1.91559  -0.00016  -0.00001   0.00031   0.00023   1.91582
   A91        1.99303  -0.00017   0.00209  -0.00828  -0.00214   1.99089
   A92        1.86657  -0.00003   0.00010   0.00153   0.00085   1.86742
   A93        1.87593   0.00014  -0.00090   0.00124  -0.00026   1.87567
   A94        1.89700  -0.00005  -0.00075   0.00304   0.00079   1.89779
   A95        1.91760   0.00050   0.00091  -0.00376  -0.00109   1.91651
   A96        1.91312  -0.00049  -0.00085   0.00254   0.00051   1.91363
   A97        1.92354  -0.00011  -0.00064   0.00395   0.00138   1.92492
   A98        1.88692   0.00004   0.00029   0.00031   0.00045   1.88737
   A99        1.92663  -0.00016   0.00073  -0.00190  -0.00020   1.92643
   A100       1.89550   0.00021  -0.00044  -0.00113  -0.00106   1.89444
   A101       2.10582  -0.00177  -0.00113  -0.00014  -0.00090   2.10492
   A102       2.08223   0.00056   0.00031   0.00057   0.00043   2.08266
   A103       2.09321   0.00118   0.00079   0.00037   0.00082   2.09403
   A104       3.07063  -0.00946  -0.00271  -0.00227  -0.00442   3.06621
   A105       2.08882  -0.00013   0.00019   0.00128   0.00082   2.08964
   A106       2.10295  -0.00019  -0.00037   0.00030  -0.00022   2.10272
   A107       2.07358   0.00027  -0.00026   0.00011  -0.00021   2.07336
   A108       1.72977   0.00079  -0.00362  -0.00549  -0.00646   1.72332
   A109       1.85290  -0.00010   0.00188   0.00147   0.00265   1.85555
   A110       1.92440  -0.00149  -0.00798  -0.00016  -0.00786   1.91654
   A111       2.13633  -0.00072   0.00357  -0.00340   0.00178   2.13811
   A112       1.95168  -0.00105   0.00156   0.00677   0.00489   1.95657
   A113       1.85742   0.00222   0.00269   0.00028   0.00257   1.86000
    D1       -0.97661  -0.00008  -0.00148  -0.00633  -0.00477  -0.98137
    D2        1.12736  -0.00004  -0.00249  -0.00559  -0.00539   1.12197
    D3       -3.11572   0.00004  -0.00254  -0.00380  -0.00449  -3.12022
    D4       -3.06914  -0.00003  -0.00208  -0.00513  -0.00461  -3.07375
    D5       -0.96517   0.00001  -0.00309  -0.00439  -0.00524  -0.97041
    D6        1.07493   0.00010  -0.00314  -0.00260  -0.00434   1.07059
    D7        1.12115   0.00000  -0.00167  -0.00349  -0.00341   1.11774
    D8       -3.05807   0.00003  -0.00268  -0.00275  -0.00404  -3.06210
    D9       -1.01796   0.00012  -0.00273  -0.00097  -0.00314  -1.02110
   D10       -1.03360   0.00007   0.00371  -0.02597  -0.00913  -1.04274
   D11        1.07563  -0.00010   0.00359  -0.02385  -0.00830   1.06733
   D12       -3.13194  -0.00003   0.00366  -0.02558  -0.00902  -3.14095
   D13        3.12808   0.00014   0.00382  -0.02596  -0.00909   3.11898
   D14       -1.04588  -0.00002   0.00370  -0.02384  -0.00825  -1.05413
   D15        1.02974   0.00004   0.00377  -0.02557  -0.00898   1.02077
   D16        1.11656  -0.00003   0.00463  -0.02858  -0.00961   1.10695
   D17       -3.05739  -0.00019   0.00451  -0.02646  -0.00878  -3.06616
   D18       -0.98177  -0.00013   0.00458  -0.02819  -0.00950  -0.99127
   D19       -1.08939  -0.00007  -0.00810   0.03518   0.00946  -1.07993
   D20        2.03578  -0.00024  -0.00875   0.04069   0.01152   2.04729
   D21        3.06079   0.00000  -0.00749   0.03097   0.00805   3.06884
   D22       -0.09723  -0.00017  -0.00814   0.03649   0.01011  -0.08712
   D23        1.01660   0.00004  -0.00855   0.03491   0.00889   1.02549
   D24       -2.14142  -0.00013  -0.00920   0.04043   0.01095  -2.13047
   D25       -3.04548  -0.00045  -0.00300  -0.01604  -0.01168  -3.05715
   D26        0.11299  -0.00028  -0.00233  -0.02180  -0.01382   0.09917
   D27        2.92765   0.00030   0.00291   0.01017   0.00788   2.93554
   D28       -0.23186   0.00012   0.00219   0.01631   0.01016  -0.22170
   D29       -2.13754  -0.00047  -0.06670  -0.04620  -0.08892  -2.22646
   D30        1.02566  -0.00053   0.02046  -0.00160   0.02147   1.04713
   D31       -1.00915   0.00003  -0.00680  -0.00782  -0.01070  -1.01984
   D32        1.09187  -0.00001  -0.00664  -0.00866  -0.01089   1.08099
   D33        3.12653   0.00003  -0.00718  -0.00750  -0.01091   3.11562
   D34       -3.09977   0.00001  -0.00675  -0.00818  -0.01081  -3.11058
   D35       -0.99875  -0.00002  -0.00659  -0.00902  -0.01100  -1.00975
   D36        1.03591   0.00001  -0.00713  -0.00786  -0.01103   1.02488
   D37        1.10271   0.00004  -0.00664  -0.00824  -0.01089   1.09182
   D38       -3.07946   0.00001  -0.00649  -0.00908  -0.01107  -3.09053
   D39       -1.04480   0.00005  -0.00703  -0.00792  -0.01110  -1.05590
   D40        2.14542  -0.00013   0.01648   0.02751   0.03036   2.17578
   D41       -0.94722  -0.00011   0.01525   0.02010   0.02537  -0.92184
   D42        0.02768   0.00001   0.01591   0.02895   0.03041   0.05809
   D43       -3.06496   0.00004   0.01468   0.02153   0.02542  -3.03953
   D44       -1.99795  -0.00011   0.01697   0.02658   0.03033  -1.96762
   D45        1.19260  -0.00008   0.01575   0.01916   0.02535   1.21794
   D46       -3.09290   0.00012  -0.00193  -0.00885  -0.00645  -3.09935
   D47        0.07317  -0.00013  -0.00278  -0.00869  -0.00713   0.06604
   D48        0.00583   0.00011  -0.00085  -0.00235  -0.00209   0.00374
   D49       -3.11128  -0.00014  -0.00171  -0.00219  -0.00277  -3.11405
   D50        3.10029  -0.00005   0.00150   0.00475   0.00395   3.10424
   D51       -0.02284  -0.00007   0.00224   0.00288   0.00372  -0.01913
   D52       -0.00390  -0.00004   0.00056  -0.00089   0.00015  -0.00375
   D53       -3.12703  -0.00005   0.00129  -0.00276  -0.00009  -3.12712
   D54       -0.00571  -0.00014   0.00084   0.00478   0.00330  -0.00241
   D55       -3.09993  -0.00036   0.00057   0.00899   0.00519  -3.09474
   D56        3.11389   0.00008   0.00160   0.00462   0.00390   3.11779
   D57        0.01968  -0.00014   0.00132   0.00883   0.00578   0.02546
   D58        0.00044  -0.00005  -0.00005   0.00397   0.00195   0.00239
   D59        3.13525   0.00005   0.00078   0.00089   0.00118   3.13644
   D60        3.12347  -0.00003  -0.00079   0.00586   0.00218   3.12566
   D61       -0.02490   0.00007   0.00004   0.00278   0.00142  -0.02348
   D62        0.00318   0.00011  -0.00048  -0.00532  -0.00319  -0.00001
   D63        3.09563   0.00028  -0.00029  -0.01024  -0.00552   3.09011
   D64       -3.13146   0.00001  -0.00133  -0.00217  -0.00241  -3.13387
   D65       -0.03901   0.00017  -0.00113  -0.00709  -0.00474  -0.04375
   D66        2.81285   0.00043  -0.01065  -0.02821  -0.02498   2.78787
   D67        0.58408   0.00090  -0.01372  -0.02232  -0.02495   0.55913
   D68       -1.42098  -0.00092  -0.01400  -0.02337  -0.02554  -1.44652
   D69       -0.27133   0.00020  -0.01092  -0.02282  -0.02249  -0.29382
   D70       -2.50010   0.00067  -0.01399  -0.01693  -0.02245  -2.52256
   D71        1.77802  -0.00115  -0.01428  -0.01797  -0.02304   1.75498
   D72       -1.04595  -0.00013  -0.00051  -0.00317  -0.00206  -1.04801
   D73        3.12157   0.00016   0.00071   0.00206   0.00174   3.12331
   D74        1.09435   0.00000   0.00038  -0.00059   0.00010   1.09445
   D75        1.06390  -0.00013  -0.00052  -0.00294  -0.00195   1.06194
   D76       -1.05177   0.00016   0.00070   0.00228   0.00185  -1.04992
   D77       -3.07899   0.00000   0.00038  -0.00037   0.00020  -3.07879
   D78       -3.13681  -0.00011  -0.00060  -0.00259  -0.00191  -3.13872
   D79        1.03071   0.00018   0.00062   0.00263   0.00189   1.03260
   D80       -0.99651   0.00002   0.00030  -0.00002   0.00025  -0.99627
   D81       -1.44025   0.00034  -0.03078  -0.02595  -0.04383  -1.48407
   D82        1.59500   0.00024  -0.03249  -0.03301  -0.04906   1.54594
   D83        0.67742  -0.00001  -0.03149  -0.03054  -0.04677   0.63065
   D84       -2.57052  -0.00011  -0.03320  -0.03760  -0.05201  -2.62253
   D85        2.70672   0.00023  -0.03174  -0.02733  -0.04542   2.66130
   D86       -0.54122   0.00013  -0.03345  -0.03438  -0.05066  -0.59188
   D87        3.03024   0.00006  -0.00241   0.00054  -0.00213   3.02810
   D88       -0.11765  -0.00008  -0.00062  -0.00294  -0.00209  -0.11973
   D89       -0.01961   0.00008  -0.00091   0.00643   0.00232  -0.01730
   D90        3.11569  -0.00006   0.00088   0.00295   0.00236   3.11805
   D91       -3.04873   0.00008   0.00187  -0.00033   0.00170  -3.04703
   D92        0.10882   0.00007   0.00239   0.00205   0.00341   0.11223
   D93        0.01094  -0.00009   0.00058  -0.00599  -0.00242   0.00852
   D94       -3.11470  -0.00010   0.00109  -0.00361  -0.00071  -3.11541
   D95        0.02135  -0.00005   0.00092  -0.00457  -0.00139   0.01996
   D96       -2.79853  -0.00029   0.00464   0.00441   0.00688  -2.79165
   D97       -3.11446   0.00009  -0.00073  -0.00136  -0.00143  -3.11589
   D98        0.34884  -0.00015   0.00300   0.00762   0.00684   0.35569
   D99        0.00203   0.00006  -0.00002   0.00339   0.00166   0.00369
   D100       3.13298  -0.00009   0.00058   0.00135   0.00128   3.13426
   D101       3.12763   0.00007  -0.00054   0.00101  -0.00005   3.12758
   D102      -0.02460  -0.00009   0.00007  -0.00103  -0.00043  -0.02503
   D103      -0.01407  -0.00001  -0.00054   0.00068  -0.00018  -0.01425
   D104       2.79223  -0.00045  -0.00366  -0.00858  -0.00784   2.78439
   D105       3.13840   0.00015  -0.00115   0.00276   0.00021   3.13861
   D106      -0.33849  -0.00029  -0.00427  -0.00650  -0.00745  -0.34594
   D107       1.09872  -0.00026   0.01131   0.01472   0.01875   1.11747
   D108       3.12031  -0.00013   0.01266   0.01065   0.01795   3.13825
   D109      -0.92988   0.00142   0.02179   0.01524   0.02929  -0.90060
   D110      -1.65518  -0.00017   0.01524   0.02513   0.02786  -1.62732
   D111       0.36641  -0.00003   0.01658   0.02106   0.02706   0.39347
   D112       2.59941   0.00151   0.02572   0.02565   0.03840   2.63780
   D113      -0.68938   0.00063  -0.00267  -0.00303  -0.00103  -0.69041
   D114       2.00457   0.00097   0.02760   0.02480   0.04166   2.04623
   D115      -2.85837  -0.00032   0.10184   0.06822   0.13550  -2.72287
   D116       0.62779  -0.00011   0.07823   0.05225   0.10488   0.73266
   D117       2.57272  -0.00014  -0.03422  -0.02482  -0.04655   2.52616
   D118       0.61302  -0.00069  -0.03300  -0.01683  -0.04121   0.57181
   D119      -1.66022  -0.00084  -0.04118  -0.02416  -0.05306  -1.71328
   D120      -0.99402   0.00019  -0.00559  -0.00141  -0.00675  -1.00077
   D121      -2.95371  -0.00035  -0.00437   0.00658  -0.00140  -2.95512
   D122       1.05623  -0.00051  -0.01254  -0.00075  -0.01326   1.04297
   D123       3.08672   0.00002  -0.00368   0.00651  -0.00045   3.08627
   D124       1.04267  -0.00002  -0.00341   0.00286  -0.00203   1.04065
   D125      -1.09217   0.00029  -0.00391   0.00452  -0.00172  -1.09389
   D126      -1.08217  -0.00010  -0.00337   0.00581  -0.00045  -1.08263
   D127      -3.12622  -0.00013  -0.00310   0.00215  -0.00203  -3.12825
   D128       1.02212   0.00017  -0.00359   0.00382  -0.00172   1.02040
   D129       0.99236  -0.00003  -0.00383   0.00623  -0.00064   0.99172
   D130      -1.05169  -0.00006  -0.00356   0.00258  -0.00221  -1.05390
   D131       3.09666   0.00025  -0.00406   0.00425  -0.00191   3.09475
   D132      -1.03793  -0.00042  -0.00115   0.00849   0.00318  -1.03475
   D133      -3.10905  -0.00047  -0.00155   0.00885   0.00297  -3.10608
   D134       1.08885  -0.00036  -0.00006   0.00622   0.00311   1.09196
   D135       1.08592  -0.00007  -0.00128   0.00754   0.00250   1.08843
   D136      -0.98519  -0.00012  -0.00167   0.00790   0.00230  -0.98290
   D137      -3.07048  -0.00001  -0.00019   0.00527   0.00243  -3.06805
   D138       3.10028  -0.00006  -0.00202   0.01153   0.00377   3.10405
   D139       1.02916  -0.00012  -0.00242   0.01189   0.00356   1.03272
   D140      -1.05612   0.00000  -0.00093   0.00926   0.00370  -1.05243
   D141       1.33472  -0.00133   0.00149   0.01137   0.00738   1.34210
   D142      -1.74020  -0.00083   0.00207  -0.00246   0.00101  -1.73919
   D143      -2.82705  -0.00088   0.00269   0.00801   0.00679  -2.82025
   D144       0.38122  -0.00037   0.00327  -0.00583   0.00042   0.38164
   D145      -0.76123  -0.00080   0.00321   0.00659   0.00658  -0.75465
   D146       2.44704  -0.00030   0.00378  -0.00725   0.00021   2.44725
   D147       3.00642  -0.00041  -0.02249   0.47208   0.21373  -3.06303
   D148      -0.20226  -0.00094  -0.02309   0.48601   0.22013   0.01787
   D149       2.87609  -0.00038  -0.00199   0.01414   0.00511   2.88120
   D150      -0.06130  -0.00013   0.00062   0.00457   0.00293  -0.05837
   D151      -0.19932   0.00024  -0.00134   0.00043  -0.00116  -0.20048
   D152      -3.13671   0.00049   0.00127  -0.00915  -0.00334  -3.14005
   D153       2.10380  -0.00033   0.02444  -0.47675  -0.21384   1.88996
   D154      -2.27272  -0.00077   0.01638  -0.47984  -0.22336  -2.49608
   D155       0.10160  -0.00068   0.02467  -0.47855  -0.21445  -0.11285
         Item               Value     Threshold  Converged?
 Maximum Force            0.009374     0.000450     NO 
 RMS     Force            0.000702     0.000300     NO 
 Maximum Displacement     0.171101     0.001800     NO 
 RMS     Displacement     0.024279     0.001200     NO 
 Predicted change in Energy=-1.454597D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.181132    0.763932    1.085060
      2          6           0       -4.669878    1.244500   -0.300779
      3          6           0       -4.834729    0.103534   -1.344113
      4          6           0       -3.540627   -0.651377   -1.615259
      5          8           0       -2.551273    0.089624   -2.129195
      6          8           0       -3.428558   -1.886247   -1.349831
      7          6           0       -1.282857    5.036823    1.643734
      8          6           0       -1.169188    4.555106    0.176433
      9          6           0       -0.353295    3.300983    0.052141
     10          6           0       -0.622949    2.061301   -0.502368
     11          7           0        0.938901    3.189771    0.589651
     12          6           0        1.407189    1.926290    0.361584
     13          7           0        0.481040    1.214484   -0.300761
     14          6           0        6.006961    1.144438    1.318493
     15          6           0        5.925203   -0.351143    0.897583
     16          6           0        4.752698   -0.626373   -0.004357
     17          6           0        3.424725   -0.908221    0.270984
     18          7           0        4.808909   -0.512863   -1.402431
     19          6           0        3.556837   -0.710353   -1.920703
     20          7           0        2.687693   -0.942534   -0.924142
     21          1           0       -4.850761   -0.004355    1.494028
     22          1           0       -4.149098    1.598417    1.798608
     23          1           0       -3.172061    0.337605    1.019056
     24          1           0       -5.644995    1.739150   -0.193293
     25          1           0       -3.977119    1.995529   -0.703177
     26          1           0       -5.580179   -0.621388   -1.000209
     27          1           0       -5.181883    0.536227   -2.290383
     28          1           0       -1.734551    4.265641    2.279426
     29          1           0       -1.909122    5.933772    1.702519
     30          1           0       -0.304236    5.297751    2.068216
     31          1           0       -2.167085    4.354685   -0.227374
     32          1           0       -0.738844    5.355279   -0.442161
     33          1           0       -1.497881    1.720675   -1.038339
     34          1           0        1.433047    3.923635    1.080882
     35          1           0        2.378729    1.576460    0.668403
     36          1           0        6.113304    1.803171    0.447725
     37          1           0        5.107633    1.442698    1.871112
     38          1           0        6.872608    1.306558    1.970724
     39          1           0        5.838724   -0.974564    1.794294
     40          1           0        6.859664   -0.647218    0.403267
     41          1           0        2.961390   -1.089920    1.227726
     42          1           0        5.646655   -0.330364   -1.942074
     43          1           0        3.320940   -0.670681   -2.972130
     44          8           0       -0.357861   -0.774340   -2.666581
     45          1           0       -0.213838   -1.260133   -3.496671
     46          1           0       -1.554401   -0.400218   -2.450292
     47          6           0       -2.403117   -1.624595    3.453767
     48          1           0       -2.845924   -1.330361    2.498268
     49          1           0       -2.933091   -2.515667    3.817860
     50          1           0       -2.589535   -0.816085    4.171374
     51          6           0       -0.886916   -1.893369    3.334053
     52          1           0       -0.476654   -2.129199    4.323879
     53          1           0       -0.375064   -0.986144    2.981804
     54          6           0       -0.523146   -3.075954    2.382121
     55          1           0       -0.994596   -3.999890    2.740002
     56          1           0        0.562463   -3.225891    2.379097
     57          6           0       -0.971745   -2.768296    0.965585
     58          8           0       -0.300864   -1.957715    0.228633
     59          7           0       -2.117210   -3.297117    0.509637
     60          1           0       -2.553020   -2.916971   -0.359462
     61          1           0       -2.652626   -3.935677    1.084562
     62         30           0        0.623677   -0.727622   -1.006630
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1755701      0.1055410      0.0897689
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2950.9875546931 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19657 LenP2D=   73781.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.64D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000675   -0.000240    0.001446 Ang=   0.18 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48252286     A.U. after   10 cycles
            NFock= 10  Conv=0.85D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19657 LenP2D=   73781.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000471379   -0.000523311   -0.000268769
      3        6           0.000293899    0.000453657    0.001463340
      4        6           0.001007384   -0.000830940   -0.000490106
      5        8          -0.002107707   -0.002335811    0.000462072
      6        8           0.001287680    0.002824908   -0.001450657
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000075390   -0.000291405    0.000072581
      9        6          -0.000543339    0.000313923    0.000193305
     10        6           0.000162206   -0.000083204   -0.000574550
     11        7          -0.000276054    0.000525470    0.000340784
     12        6           0.000216769   -0.000266415   -0.000236551
     13        7           0.000310265   -0.000506296    0.000145376
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000348663    0.000288626   -0.000219573
     16        6           0.001016770    0.000172536   -0.000350919
     17        6          -0.000988257    0.000088401    0.000659092
     18        7           0.000542536   -0.000047622    0.000497409
     19        6          -0.000084008    0.000321298   -0.000053157
     20        7          -0.000406249   -0.000741252   -0.000885884
     21        1           0.000090282    0.000121525   -0.000103532
     22        1          -0.000068237   -0.000245366   -0.000251901
     23        1           0.000118960    0.000015893    0.000021601
     24        1           0.000024921    0.000087216    0.000186644
     25        1           0.000246585    0.000015034   -0.000093121
     26        1           0.000268822   -0.000018400   -0.000058496
     27        1          -0.000135278    0.000233067   -0.000540524
     28        1           0.000210164    0.000079848   -0.000188338
     29        1          -0.000063870    0.000185777   -0.000062457
     30        1           0.000310355    0.000290790    0.000218423
     31        1          -0.000093045    0.000095773   -0.000018915
     32        1           0.000258683    0.000147904   -0.000087194
     33        1           0.000172575    0.000100148    0.000305505
     34        1          -0.000006378    0.000026975   -0.000028470
     35        1           0.000066622   -0.000116937   -0.000088306
     36        1          -0.000045104   -0.000024669   -0.000157609
     37        1          -0.000098685    0.000077452    0.000063045
     38        1           0.000004001   -0.000069189   -0.000018272
     39        1          -0.000154371   -0.000099951    0.000104339
     40        1           0.000302769   -0.000017931   -0.000038876
     41        1           0.000086784   -0.000088580   -0.000054982
     42        1           0.000069889   -0.000029614   -0.000078368
     43        1          -0.000025982    0.000004332   -0.000016158
     44        8          -0.000795982   -0.001272373   -0.002765776
     45        1          -0.000170021    0.000652907    0.001881023
     46        1           0.000191898    0.001293495    0.000604167
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000047217   -0.000159565   -0.000232859
     49        1          -0.000040746    0.000099817   -0.000081966
     50        1          -0.000046009   -0.000013803   -0.000104574
     51        6           0.000437087   -0.000207416   -0.000264249
     52        1           0.000174838    0.000006367    0.000533253
     53        1          -0.000125173   -0.000342102    0.000077826
     54        6          -0.000502855    0.000811045   -0.000275606
     55        1          -0.000058522    0.000327891    0.000038434
     56        1           0.000018004   -0.000170738   -0.000094710
     57        6          -0.003917186   -0.001812400   -0.005242801
     58        8           0.006100436    0.001484213    0.007936153
     59        7           0.000763304    0.000829438   -0.000676291
     60        1           0.000471301   -0.000706499    0.001376515
     61        1          -0.000075423    0.000086545    0.000292598
     62       30          -0.002976837   -0.000497791   -0.001502155
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007936153 RMS     0.001081647

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.009490887 RMS     0.000703210
 Search for a local minimum.
 Step number  54 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   53   54
 DE= -1.19D-04 DEPred=-1.45D-04 R= 8.17D-01
 TightC=F SS=  1.41D+00  RLast= 5.63D-01 DXNew= 4.2426D+00 1.6904D+00
 Trust test= 8.17D-01 RLast= 5.63D-01 DXMaxT set to 2.52D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  0  1
 ITU=  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00009   0.00056   0.00238   0.00253   0.00272
     Eigenvalues ---    0.00297   0.00315   0.00356   0.00515   0.00560
     Eigenvalues ---    0.00603   0.00884   0.01003   0.01174   0.01409
     Eigenvalues ---    0.01666   0.01697   0.01750   0.02022   0.02231
     Eigenvalues ---    0.02308   0.02317   0.02353   0.02427   0.02532
     Eigenvalues ---    0.02558   0.02720   0.02753   0.02831   0.02941
     Eigenvalues ---    0.03114   0.03260   0.03511   0.03696   0.03872
     Eigenvalues ---    0.04058   0.04330   0.04499   0.04531   0.04633
     Eigenvalues ---    0.04786   0.04950   0.05008   0.05281   0.05307
     Eigenvalues ---    0.05379   0.05408   0.05451   0.05461   0.05530
     Eigenvalues ---    0.05552   0.05584   0.05614   0.05644   0.05703
     Eigenvalues ---    0.06493   0.07242   0.08509   0.08543   0.08638
     Eigenvalues ---    0.08927   0.09018   0.09238   0.09433   0.09470
     Eigenvalues ---    0.09862   0.11713   0.12167   0.12322   0.12469
     Eigenvalues ---    0.12739   0.12855   0.12922   0.14009   0.14248
     Eigenvalues ---    0.15149   0.15390   0.15686   0.15816   0.15947
     Eigenvalues ---    0.15974   0.15991   0.15996   0.15999   0.16000
     Eigenvalues ---    0.16001   0.16006   0.16014   0.16025   0.16044
     Eigenvalues ---    0.16053   0.16078   0.16103   0.16208   0.16281
     Eigenvalues ---    0.16647   0.17086   0.17880   0.19121   0.19326
     Eigenvalues ---    0.19577   0.21819   0.22072   0.22510   0.22622
     Eigenvalues ---    0.22914   0.23026   0.23820   0.23932   0.24168
     Eigenvalues ---    0.24244   0.25530   0.25675   0.27261   0.27775
     Eigenvalues ---    0.28325   0.28587   0.28707   0.29154   0.29664
     Eigenvalues ---    0.29820   0.31114   0.32501   0.32648   0.33781
     Eigenvalues ---    0.36629   0.36899   0.36991   0.37070   0.37154
     Eigenvalues ---    0.37203   0.37210   0.37217   0.37221   0.37227
     Eigenvalues ---    0.37227   0.37228   0.37229   0.37230   0.37230
     Eigenvalues ---    0.37231   0.37234   0.37235   0.37238   0.37245
     Eigenvalues ---    0.37247   0.37262   0.37268   0.37287   0.37326
     Eigenvalues ---    0.37586   0.37890   0.38487   0.41270   0.43368
     Eigenvalues ---    0.43784   0.43970   0.45916   0.47282   0.47405
     Eigenvalues ---    0.47691   0.47699   0.48325   0.50562   0.51110
     Eigenvalues ---    0.58451   0.59583   0.59866   0.61199   0.63264
     Eigenvalues ---    0.68398   0.76941   1.46072  12.013901000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   8.62D-05 Eigenvector:
                         D153      D155      D154      D148      D147
   1                    0.44921   0.44750   0.43945  -0.43872  -0.43261
                         D115      D116       D84       D86       D29
   1                    0.05471   0.04323  -0.03174  -0.03134  -0.03130
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    54   53   52   51
 RFO step:  Lambda=-1.12167798D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.05159    0.35150   -0.59861    0.19553
 Iteration  1 RMS(Cart)=  0.03520516 RMS(Int)=  0.01755898
 Iteration  2 RMS(Cart)=  0.01780891 RMS(Int)=  0.00027055
 Iteration  3 RMS(Cart)=  0.00145538 RMS(Int)=  0.00017452
 Iteration  4 RMS(Cart)=  0.00000182 RMS(Int)=  0.00017450
 Iteration  5 RMS(Cart)=  0.00000004 RMS(Int)=  0.00017450
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00011   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106  -0.00002   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735   0.00009   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00046   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114   0.00054   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690   0.00001   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00040   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00032   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561  -0.00015   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00048   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00030   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750  -0.00013   0.00000   0.00000   0.00000   6.28750
    R1        2.92167  -0.00035   0.00013   0.00030   0.00072   2.92239
    R2        2.07519  -0.00017  -0.00023   0.00056   0.00029   2.07548
    R3        2.07573  -0.00035  -0.00008  -0.00030  -0.00037   2.07535
    R4        2.07383   0.00010  -0.00009   0.00014  -0.00007   2.07375
    R5        2.93822  -0.00079   0.00014  -0.00149  -0.00135   2.93687
    R6        2.07619   0.00002   0.00010  -0.00001   0.00009   2.07628
    R7        2.07516   0.00021   0.00012   0.00018   0.00030   2.07546
    R8        2.87717  -0.00011  -0.00093   0.00011  -0.00093   2.87625
    R9        2.06964  -0.00020  -0.00011  -0.00025  -0.00036   2.06928
   R10        2.07282   0.00060   0.00001   0.00146   0.00147   2.07429
   R11        2.52972  -0.00235   0.00035  -0.00384  -0.00338   2.52634
   R12        2.39624  -0.00243  -0.00036   0.00034   0.00006   2.39630
   R13        2.18490   0.00015  -0.00767  -0.01312  -0.02087   2.16403
   R14        7.40024  -0.00136   0.03442  -0.07143  -0.03710   7.36315
   R15        2.92630  -0.00004   0.00019   0.00120   0.00136   2.92766
   R16        2.07255  -0.00026  -0.00007  -0.00061  -0.00080   2.07175
   R17        2.07025   0.00019   0.00001   0.00005   0.00017   2.07042
   R18        2.07523   0.00043   0.00013   0.00039   0.00053   2.07576
   R19        2.83708  -0.00008   0.00028  -0.00038  -0.00022   2.83686
   R20        2.06925   0.00008   0.00010  -0.00020  -0.00010   2.06915
   R21        2.07709   0.00027  -0.00008   0.00006  -0.00002   2.07707
   R22        2.61644   0.00014   0.00026  -0.00005   0.00014   2.61658
   R23        2.65307   0.00013  -0.00019  -0.00030  -0.00051   2.65255
   R24        2.65675   0.00014   0.00027  -0.00023  -0.00002   2.65674
   R25        2.04300  -0.00034   0.00009  -0.00076  -0.00067   2.04233
   R26        2.58257   0.00080  -0.00016   0.00063   0.00042   2.58299
   R27        1.91231   0.00000  -0.00003  -0.00001  -0.00004   1.91227
   R28        2.53753   0.00004  -0.00028  -0.00106  -0.00136   2.53617
   R29        2.03566   0.00006   0.00002   0.00030   0.00032   2.03598
   R30        3.91423  -0.00006   0.00138  -0.00344  -0.00218   3.91205
   R31        2.94010  -0.00034   0.00007   0.00091   0.00110   2.94119
   R32        2.07309   0.00010   0.00003  -0.00004  -0.00008   2.07300
   R33        2.07280   0.00013   0.00004   0.00008   0.00020   2.07299
   R34        2.07098  -0.00002  -0.00006  -0.00008  -0.00020   2.07078
   R35        2.84340  -0.00063  -0.00058  -0.00031  -0.00082   2.84259
   R36        2.07029   0.00017   0.00002   0.00011   0.00012   2.07041
   R37        2.07459   0.00029  -0.00007   0.00012   0.00004   2.07464
   R38        2.61764   0.00019   0.00001   0.00123   0.00140   2.61904
   R39        2.65280  -0.00004   0.00016  -0.00103  -0.00093   2.65187
   R40        2.65419  -0.00016   0.00004  -0.00003   0.00011   2.65430
   R41        2.03797  -0.00008   0.00003  -0.00013  -0.00010   2.03787
   R42        2.58782   0.00082  -0.00021   0.00087   0.00058   2.58840
   R43        1.91445   0.00009  -0.00002   0.00008   0.00006   1.91451
   R44        2.53706   0.00028  -0.00007  -0.00002  -0.00008   2.53698
   R45        2.03768   0.00002   0.00003  -0.00008  -0.00005   2.03763
   R46        3.92461  -0.00050  -0.00070  -0.00121  -0.00183   3.92278
   R47        1.83779  -0.00121   0.00025  -0.00447  -0.00418   1.83361
   R48        2.40408   0.00059   0.01273   0.01990   0.03254   2.43662
   R49        3.64528   0.00150  -0.00024   0.00062   0.00025   3.64553
   R50        2.06632   0.00018  -0.00004   0.00042   0.00018   2.06650
   R51        2.07650  -0.00008   0.00011   0.00002   0.00019   2.07670
   R52        2.07302  -0.00007   0.00005   0.00002  -0.00003   2.07299
   R53        2.91865  -0.00028   0.00002   0.00109   0.00157   2.92022
   R54        2.07327   0.00054   0.00012   0.00050   0.00061   2.07388
   R55        2.07795  -0.00036  -0.00001  -0.00013  -0.00014   2.07781
   R56        2.95004  -0.00044   0.00089  -0.00238  -0.00137   2.94867
   R57        2.07354  -0.00023  -0.00009   0.00005  -0.00003   2.07351
   R58        2.07099   0.00004  -0.00017   0.00044   0.00027   2.07125
   R59        2.86745  -0.00036   0.00036  -0.00092  -0.00073   2.86672
   R60        2.42756  -0.00019   0.00020  -0.00013   0.00001   2.42757
   R61        2.53507  -0.00147   0.00006  -0.00172  -0.00166   2.53342
   R62        3.72893  -0.00045   0.00014   0.00359   0.00367   3.73260
   R63        1.97273  -0.00161   0.00025  -0.00213  -0.00188   1.97084
   R64        1.91317   0.00014  -0.00002  -0.00011  -0.00013   1.91304
    A1        1.93748  -0.00008   0.00027   0.00154   0.00175   1.93922
    A2        1.93409  -0.00006  -0.00065  -0.00067  -0.00141   1.93268
    A3        1.93640   0.00004   0.00028   0.00093   0.00118   1.93757
    A4        1.88322   0.00004   0.00028  -0.00070  -0.00039   1.88283
    A5        1.88736   0.00005  -0.00004  -0.00005   0.00002   1.88737
    A6        1.88324   0.00002  -0.00014  -0.00116  -0.00123   1.88201
    A7        1.98985  -0.00047   0.00093   0.00087   0.00166   1.99152
    A8        1.91009   0.00003   0.00012  -0.00133  -0.00112   1.90896
    A9        1.91943   0.00013  -0.00002  -0.00001  -0.00002   1.91942
   A10        1.87751   0.00030  -0.00118   0.00114  -0.00001   1.87751
   A11        1.89955   0.00007   0.00004  -0.00167  -0.00159   1.89796
   A12        1.86277  -0.00004   0.00003   0.00104   0.00105   1.86382
   A13        1.97494  -0.00012   0.00016   0.00590   0.00570   1.98063
   A14        1.92535   0.00009   0.00018   0.00218   0.00239   1.92775
   A15        1.89966   0.00008  -0.00106  -0.00194  -0.00284   1.89682
   A16        1.88206  -0.00013   0.00032  -0.00207  -0.00167   1.88038
   A17        1.88700   0.00009   0.00027  -0.00247  -0.00207   1.88493
   A18        1.89291  -0.00001   0.00015  -0.00197  -0.00187   1.89105
   A19        2.00654   0.00014  -0.00033   0.00216   0.00200   2.00854
   A20        2.11847   0.00015   0.00029   0.00341   0.00364   2.12211
   A21        2.15808  -0.00030   0.00014  -0.00569  -0.00570   2.15238
   A22        2.10519   0.00100  -0.00481  -0.01875  -0.02427   2.08092
   A23        1.37158   0.00043  -0.00306   0.01834   0.01501   1.38659
   A24        1.93982  -0.00013   0.00013  -0.00014   0.00006   1.93988
   A25        1.92570  -0.00010   0.00020  -0.00009   0.00005   1.92575
   A26        1.95494   0.00016   0.00054   0.00135   0.00189   1.95683
   A27        1.88511   0.00013  -0.00008   0.00025   0.00016   1.88527
   A28        1.88604   0.00003  -0.00029   0.00001  -0.00022   1.88582
   A29        1.86936  -0.00008  -0.00054  -0.00144  -0.00207   1.86729
   A30        1.95864   0.00016   0.00113  -0.00051   0.00034   1.95898
   A31        1.91715  -0.00012   0.00035  -0.00062  -0.00024   1.91691
   A32        1.91298  -0.00001  -0.00018   0.00075   0.00071   1.91369
   A33        1.88792   0.00001  -0.00044  -0.00012  -0.00049   1.88743
   A34        1.92704  -0.00009  -0.00055  -0.00003  -0.00050   1.92654
   A35        1.85720   0.00005  -0.00038   0.00056   0.00015   1.85736
   A36        2.31210   0.00001   0.00004   0.00066   0.00068   2.31279
   A37        2.13491   0.00015   0.00030  -0.00061  -0.00035   2.13456
   A38        1.83554  -0.00016  -0.00019  -0.00016  -0.00031   1.83523
   A39        1.90598   0.00034  -0.00002  -0.00009  -0.00015   1.90583
   A40        2.26304  -0.00021  -0.00098  -0.00058  -0.00154   2.26150
   A41        2.11393  -0.00012   0.00107   0.00068   0.00176   2.11569
   A42        1.90152  -0.00003   0.00018   0.00015   0.00030   1.90182
   A43        2.18689  -0.00001  -0.00010   0.00020   0.00010   2.18699
   A44        2.19462   0.00004  -0.00011  -0.00018  -0.00030   2.19433
   A45        1.91353  -0.00002   0.00011  -0.00037  -0.00029   1.91324
   A46        2.16729   0.00014   0.00001   0.00114   0.00116   2.16845
   A47        2.20234  -0.00012  -0.00012  -0.00074  -0.00085   2.20149
   A48        1.86821  -0.00013  -0.00011   0.00051   0.00045   1.86866
   A49        2.17726  -0.00042  -0.00182  -0.00761  -0.00945   2.16781
   A50        2.23651   0.00056   0.00190   0.00721   0.00909   2.24559
   A51        1.94719  -0.00017   0.00016  -0.00044  -0.00027   1.94693
   A52        1.93328   0.00010  -0.00030  -0.00015  -0.00053   1.93275
   A53        1.92274  -0.00008  -0.00010  -0.00010  -0.00020   1.92253
   A54        1.89241   0.00002   0.00017   0.00011   0.00028   1.89270
   A55        1.88284   0.00012  -0.00018   0.00029   0.00021   1.88304
   A56        1.88342   0.00001   0.00025   0.00032   0.00056   1.88398
   A57        1.95946  -0.00059  -0.00103  -0.00059  -0.00152   1.95794
   A58        1.90681   0.00003  -0.00020   0.00000  -0.00017   1.90664
   A59        1.91382   0.00026   0.00078  -0.00076  -0.00008   1.91373
   A60        1.90184   0.00011  -0.00088  -0.00169  -0.00261   1.89923
   A61        1.92203   0.00027   0.00105   0.00204   0.00306   1.92509
   A62        1.85695  -0.00005   0.00035   0.00108   0.00144   1.85839
   A63        2.29846  -0.00106  -0.00028  -0.00209  -0.00217   2.29629
   A64        2.15435   0.00086   0.00001   0.00135   0.00115   2.15550
   A65        1.82637   0.00020   0.00011   0.00055   0.00065   1.82702
   A66        1.91655   0.00001  -0.00015  -0.00013  -0.00032   1.91623
   A67        2.24274  -0.00004  -0.00013  -0.00071  -0.00082   2.24191
   A68        2.12388   0.00003   0.00029   0.00083   0.00114   2.12502
   A69        1.90567  -0.00019  -0.00013  -0.00073  -0.00084   1.90483
   A70        2.18729   0.00013   0.00010   0.00105   0.00114   2.18843
   A71        2.19008   0.00006   0.00000  -0.00024  -0.00025   2.18983
   A72        1.91338  -0.00016   0.00012   0.00088   0.00108   1.91446
   A73        2.16972   0.00010  -0.00018  -0.00044  -0.00065   2.16906
   A74        2.20003   0.00006   0.00004  -0.00040  -0.00040   2.19963
   A75        1.86260   0.00013   0.00003  -0.00047  -0.00051   1.86209
   A76        2.15650  -0.00156   0.00078  -0.00324  -0.00222   2.15428
   A77        2.20932   0.00137  -0.00173   0.00028  -0.00172   2.20760
   A78        2.01673   0.00055   0.00409   0.00348   0.00825   2.02498
   A79        2.30668  -0.00129  -0.00059  -0.01316  -0.01355   2.29313
   A80        1.90197   0.00085   0.00266   0.01098   0.01237   1.91434
   A81        1.03603   0.00018  -0.01491  -0.00230  -0.01716   1.01887
   A82        2.95550   0.00088  -0.00757   0.00053  -0.00762   2.94788
   A83        1.88855  -0.00009  -0.00030  -0.00118  -0.00139   1.88716
   A84        1.88020   0.00003  -0.00012   0.00058   0.00066   1.88086
   A85        1.95697  -0.00014   0.00048  -0.00069  -0.00024   1.95673
   A86        1.87439  -0.00006  -0.00012  -0.00033  -0.00042   1.87397
   A87        1.93696   0.00012   0.00034   0.00087   0.00103   1.93799
   A88        1.92387   0.00014  -0.00032   0.00072   0.00031   1.92418
   A89        1.91195   0.00017  -0.00055   0.00226   0.00178   1.91373
   A90        1.91582  -0.00005  -0.00007   0.00093   0.00073   1.91655
   A91        1.99089  -0.00015   0.00207  -0.00409  -0.00195   1.98895
   A92        1.86742  -0.00006  -0.00027   0.00140   0.00114   1.86856
   A93        1.87567   0.00019  -0.00018   0.00029   0.00009   1.87576
   A94        1.89779  -0.00010  -0.00114  -0.00048  -0.00163   1.89615
   A95        1.91651   0.00031   0.00089  -0.00305  -0.00201   1.91450
   A96        1.91363  -0.00036  -0.00091   0.00144   0.00068   1.91430
   A97        1.92492   0.00006   0.00035   0.00228   0.00207   1.92700
   A98        1.88737   0.00003   0.00026   0.00043   0.00061   1.88798
   A99        1.92643  -0.00014   0.00070   0.00054   0.00135   1.92778
   A100       1.89444   0.00010  -0.00132  -0.00165  -0.00273   1.89170
   A101       2.10492  -0.00160  -0.00062  -0.00132  -0.00172   2.10321
   A102       2.08266   0.00000   0.00080   0.00069   0.00135   2.08400
   A103       2.09403   0.00158  -0.00048   0.00055  -0.00004   2.09399
   A104       3.06621  -0.00949  -0.00211  -0.00282  -0.00537   3.06083
   A105       2.08964   0.00021   0.00076  -0.00241  -0.00178   2.08786
   A106       2.10272  -0.00030  -0.00003  -0.00325  -0.00341   2.09931
   A107       2.07336   0.00007   0.00041  -0.00064  -0.00036   2.07300
   A108       1.72332   0.00081  -0.00230  -0.00528  -0.00761   1.71571
   A109       1.85555  -0.00074   0.00181   0.00426   0.00621   1.86176
   A110       1.91654  -0.00064  -0.00626  -0.00106  -0.00770   1.90884
   A111       2.13811  -0.00052   0.00207  -0.00654  -0.00446   2.13365
   A112       1.95657  -0.00189   0.00170   0.00339   0.00565   1.96221
   A113       1.86000   0.00271   0.00138   0.00472   0.00571   1.86570
    D1       -0.98137  -0.00007  -0.00251   0.00008  -0.00249  -0.98387
    D2        1.12197   0.00002  -0.00330   0.00117  -0.00220   1.11977
    D3       -3.12022   0.00007  -0.00321   0.00165  -0.00159  -3.12181
    D4       -3.07375  -0.00003  -0.00262   0.00038  -0.00222  -3.07597
    D5       -0.97041   0.00006  -0.00341   0.00147  -0.00192  -0.97234
    D6        1.07059   0.00011  -0.00332   0.00195  -0.00131   1.06928
    D7        1.11774  -0.00004  -0.00219   0.00167  -0.00051   1.11723
    D8       -3.06210   0.00005  -0.00299   0.00276  -0.00022  -3.06232
    D9       -1.02110   0.00010  -0.00289   0.00324   0.00039  -1.02071
   D10       -1.04274   0.00013  -0.00305  -0.01541  -0.01837  -1.06111
   D11        1.06733  -0.00006  -0.00239  -0.01246  -0.01485   1.05249
   D12       -3.14095   0.00003  -0.00275  -0.01475  -0.01744   3.12479
   D13        3.11898   0.00018  -0.00296  -0.01511  -0.01801   3.10097
   D14       -1.05413  -0.00001  -0.00231  -0.01215  -0.01449  -1.06862
   D15        1.02077   0.00008  -0.00267  -0.01444  -0.01708   1.00368
   D16        1.10695   0.00003  -0.00239  -0.01608  -0.01843   1.08852
   D17       -3.06616  -0.00016  -0.00174  -0.01312  -0.01491  -3.08108
   D18       -0.99127  -0.00007  -0.00210  -0.01541  -0.01751  -1.00877
   D19       -1.07993   0.00002  -0.00153   0.03497   0.03339  -1.04654
   D20        2.04729  -0.00021   0.00369   0.02619   0.02969   2.07698
   D21        3.06884   0.00008  -0.00209   0.02984   0.02782   3.09666
   D22       -0.08712  -0.00015   0.00313   0.02105   0.02411  -0.06300
   D23        1.02549   0.00011  -0.00258   0.03456   0.03199   1.05747
   D24       -2.13047  -0.00012   0.00264   0.02578   0.02828  -2.10219
   D25       -3.05715  -0.00051  -0.00315  -0.01848  -0.02224  -3.07939
   D26        0.09917  -0.00028  -0.00851  -0.00955  -0.01855   0.08062
   D27        2.93554   0.00034   0.00161   0.01566   0.01722   2.95276
   D28       -0.22170   0.00010   0.00728   0.00616   0.01328  -0.20842
   D29       -2.22646  -0.00057  -0.05414   0.02565  -0.02847  -2.25493
   D30        1.04713  -0.00038   0.00749  -0.00259   0.00508   1.05220
   D31       -1.01984   0.00002  -0.00839  -0.00186  -0.01027  -1.03012
   D32        1.08099   0.00005  -0.00797  -0.00278  -0.01084   1.07015
   D33        3.11562   0.00003  -0.00833  -0.00202  -0.01038   3.10524
   D34       -3.11058   0.00001  -0.00851  -0.00202  -0.01054  -3.12113
   D35       -1.00975   0.00004  -0.00809  -0.00293  -0.01111  -1.02086
   D36        1.02488   0.00002  -0.00845  -0.00217  -0.01065   1.01423
   D37        1.09182   0.00008  -0.00830  -0.00101  -0.00920   1.08262
   D38       -3.09053   0.00011  -0.00788  -0.00193  -0.00976  -3.10029
   D39       -1.05590   0.00009  -0.00824  -0.00117  -0.00930  -1.06520
   D40        2.17578  -0.00002   0.01915   0.00270   0.02173   2.19751
   D41       -0.92184  -0.00008   0.01462   0.00665   0.02121  -0.90063
   D42        0.05809   0.00001   0.01829   0.00388   0.02215   0.08024
   D43       -3.03953  -0.00004   0.01376   0.00784   0.02163  -3.01790
   D44       -1.96762   0.00000   0.01930   0.00329   0.02252  -1.94510
   D45        1.21794  -0.00005   0.01477   0.00725   0.02200   1.23995
   D46       -3.09935   0.00001  -0.00093  -0.00351  -0.00430  -3.10365
   D47        0.06604  -0.00014  -0.00399  -0.00443  -0.00840   0.05764
   D48        0.00374   0.00006   0.00305  -0.00699  -0.00385  -0.00011
   D49       -3.11405  -0.00009  -0.00001  -0.00790  -0.00794  -3.12200
   D50        3.10424   0.00008   0.00007   0.00642   0.00640   3.11064
   D51       -0.01913   0.00000   0.00183  -0.00283  -0.00104  -0.02017
   D52       -0.00375   0.00004  -0.00339   0.00942   0.00598   0.00223
   D53       -3.12712  -0.00004  -0.00164   0.00017  -0.00146  -3.12858
   D54       -0.00241  -0.00014  -0.00162   0.00206   0.00034  -0.00207
   D55       -3.09474  -0.00016  -0.00100  -0.00052  -0.00171  -3.09644
   D56        3.11779  -0.00001   0.00109   0.00286   0.00398   3.12177
   D57        0.02546  -0.00003   0.00170   0.00028   0.00193   0.02739
   D58        0.00239  -0.00013   0.00251  -0.00854  -0.00603  -0.00364
   D59        3.13644  -0.00004   0.00171  -0.00477  -0.00299   3.13345
   D60        3.12566  -0.00005   0.00075   0.00077   0.00146   3.12712
   D61       -0.02348   0.00005  -0.00006   0.00454   0.00450  -0.01898
   D62       -0.00001   0.00016  -0.00057   0.00400   0.00349   0.00348
   D63        3.09011   0.00015  -0.00133   0.00613   0.00495   3.09506
   D64       -3.13387   0.00007   0.00026   0.00012   0.00037  -3.13350
   D65       -0.04375   0.00006  -0.00051   0.00225   0.00183  -0.04192
   D66        2.78787   0.00047  -0.01049  -0.01801  -0.02859   2.75928
   D67        0.55913   0.00097  -0.01245  -0.00988  -0.02245   0.53668
   D68       -1.44652  -0.00149  -0.01197  -0.01715  -0.02863  -1.47515
   D69       -0.29382   0.00047  -0.00966  -0.02082  -0.03068  -0.32450
   D70       -2.52256   0.00097  -0.01162  -0.01268  -0.02453  -2.54709
   D71        1.75498  -0.00149  -0.01114  -0.01996  -0.03072   1.72426
   D72       -1.04801  -0.00010   0.00176   0.00578   0.00764  -1.04036
   D73        3.12331   0.00013   0.00371   0.00831   0.01205   3.13536
   D74        1.09445   0.00002   0.00296   0.00744   0.01046   1.10490
   D75        1.06194  -0.00012   0.00189   0.00553   0.00746   1.06940
   D76       -1.04992   0.00011   0.00383   0.00805   0.01186  -1.03806
   D77       -3.07879   0.00000   0.00309   0.00719   0.01027  -3.06851
   D78       -3.13872  -0.00009   0.00195   0.00577   0.00769  -3.13103
   D79        1.03260   0.00014   0.00389   0.00830   0.01209   1.04469
   D80       -0.99627   0.00003   0.00314   0.00743   0.01050  -0.98576
   D81       -1.48407   0.00032  -0.02319  -0.01923  -0.04254  -1.52661
   D82        1.54594   0.00027  -0.02557  -0.02186  -0.04755   1.49839
   D83        0.63065   0.00005  -0.02473  -0.02077  -0.04552   0.58513
   D84       -2.62253   0.00000  -0.02712  -0.02340  -0.05053  -2.67306
   D85        2.66130   0.00021  -0.02423  -0.01931  -0.04357   2.61773
   D86       -0.59188   0.00016  -0.02661  -0.02194  -0.04858  -0.64046
   D87        3.02810  -0.00010  -0.00188  -0.00130  -0.00318   3.02492
   D88       -0.11973  -0.00009  -0.00071  -0.00308  -0.00379  -0.12352
   D89       -0.01730  -0.00010   0.00018   0.00090   0.00108  -0.01622
   D90        3.11805  -0.00010   0.00135  -0.00089   0.00047   3.11852
   D91       -3.04703   0.00020   0.00030   0.00637   0.00667  -3.04035
   D92        0.11223   0.00010   0.00199   0.00141   0.00340   0.11563
   D93        0.00852   0.00007  -0.00156   0.00417   0.00263   0.01114
   D94       -3.11541  -0.00003   0.00014  -0.00079  -0.00065  -3.11605
   D95        0.01996   0.00009   0.00128  -0.00569  -0.00443   0.01553
   D96       -2.79165  -0.00011   0.00436   0.00408   0.00850  -2.78315
   D97       -3.11589   0.00009   0.00021  -0.00405  -0.00387  -3.11976
   D98        0.35569  -0.00011   0.00329   0.00573   0.00907   0.36475
   D99        0.00369  -0.00002   0.00245  -0.00799  -0.00557  -0.00187
   D100       3.13426  -0.00019   0.00152  -0.00422  -0.00268   3.13158
   D101       3.12758   0.00008   0.00075  -0.00300  -0.00227   3.12531
   D102      -0.02503  -0.00009  -0.00017   0.00076   0.00061  -0.02442
   D103      -0.01425  -0.00004  -0.00226   0.00829   0.00606  -0.00819
   D104       2.78439  -0.00057  -0.00485  -0.00274  -0.00750   2.77688
   D105       3.13861   0.00013  -0.00132   0.00445   0.00311  -3.14146
   D106      -0.34594  -0.00039  -0.00391  -0.00659  -0.01045  -0.35639
   D107       1.11747   0.00009   0.00955   0.00427   0.01357   1.13103
   D108       3.13825  -0.00047   0.01105   0.00247   0.01347  -3.13146
   D109      -0.90060   0.00108   0.01723   0.00701   0.02429  -0.87631
   D110      -1.62732   0.00026   0.01279   0.01638   0.02892  -1.59840
   D111       0.39347  -0.00031   0.01429   0.01457   0.02882   0.42229
   D112       2.63780   0.00125   0.02048   0.01911   0.03964   2.67745
   D113      -0.69041   0.00087   0.00142  -0.01273  -0.01065  -0.70106
   D114       2.04623   0.00151   0.02259  -0.00520   0.01743   2.06365
   D115      -2.72287  -0.00028   0.07659  -0.01462   0.06208  -2.66080
   D116       0.73266  -0.00029   0.06143  -0.01522   0.04576   0.77842
   D117       2.52616  -0.00020  -0.02387  -0.01212  -0.03574   2.49042
   D118       0.57181  -0.00037  -0.02348  -0.00485  -0.02816   0.54365
   D119      -1.71328   0.00001  -0.02952  -0.00900  -0.03880  -1.75209
   D120      -1.00077   0.00039  -0.00333  -0.00585  -0.00930  -1.01007
   D121      -2.95512   0.00022  -0.00293   0.00141  -0.00172  -2.95683
   D122       1.04297   0.00061  -0.00898  -0.00273  -0.01236   1.03061
   D123       3.08627   0.00001  -0.00336   0.01596   0.01264   3.09892
   D124       1.04065   0.00002  -0.00267   0.01240   0.00979   1.05043
   D125      -1.09389   0.00028  -0.00260   0.01522   0.01274  -1.08115
   D126      -1.08263  -0.00012  -0.00316   0.01458   0.01142  -1.07120
   D127      -3.12825  -0.00011  -0.00247   0.01102   0.00857  -3.11969
   D128       1.02040   0.00015  -0.00240   0.01384   0.01152   1.03192
   D129       0.99172  -0.00003  -0.00330   0.01518   0.01175   1.00348
   D130      -1.05390  -0.00002  -0.00261   0.01162   0.00889  -1.04501
   D131       3.09475   0.00024  -0.00254   0.01444   0.01185   3.10660
   D132      -1.03475  -0.00031   0.00633  -0.01639  -0.01014  -1.04489
   D133      -3.10608  -0.00031   0.00603  -0.01594  -0.01009  -3.11617
   D134       1.09196  -0.00024   0.00800  -0.01623  -0.00843   1.08354
   D135       1.08843  -0.00005   0.00683  -0.01595  -0.00907   1.07936
   D136      -0.98290  -0.00005   0.00653  -0.01550  -0.00902  -0.99191
   D137      -3.06805   0.00001   0.00850  -0.01579  -0.00735  -3.07540
   D138       3.10405  -0.00007   0.00584  -0.01440  -0.00852   3.09553
   D139       1.03272  -0.00007   0.00554  -0.01396  -0.00847   1.02425
   D140      -1.05243  -0.00001   0.00751  -0.01424  -0.00680  -1.05923
   D141       1.34210  -0.00097  -0.00705  -0.02582  -0.03296   1.30914
   D142      -1.73919  -0.00062  -0.00122  -0.02454  -0.02564  -1.76483
   D143      -2.82025  -0.00063  -0.00525  -0.02778  -0.03321  -2.85346
   D144       0.38164  -0.00028   0.00058  -0.02650  -0.02588   0.35575
   D145      -0.75465  -0.00062  -0.00532  -0.02794  -0.03333  -0.78797
   D146       2.44725  -0.00027   0.00051  -0.02666  -0.02601   2.42124
   D147      -3.06303  -0.00015  -0.05097  -0.24853  -0.29876   2.92139
   D148       0.01787  -0.00056  -0.05679  -0.24981  -0.30607  -0.28821
   D149       2.88120  -0.00018  -0.00730  -0.00229  -0.00969   2.87151
   D150      -0.05837  -0.00006  -0.01387   0.03385   0.01985  -0.03851
   D151      -0.20048   0.00028  -0.00152  -0.00095  -0.00235  -0.20282
   D152      -3.14005   0.00040  -0.00809   0.03519   0.02720  -3.11285
   D153       1.88996  -0.00005   0.05945   0.27446   0.33421   2.22417
   D154      -2.49608  -0.00042   0.05416   0.26932   0.32377  -2.17231
   D155      -0.11285  -0.00032   0.05969   0.26747   0.32772   0.21487
         Item               Value     Threshold  Converged?
 Maximum Force            0.009431     0.000450     NO 
 RMS     Force            0.000713     0.000300     NO 
 Maximum Displacement     0.171735     0.001800     NO 
 RMS     Displacement     0.035162     0.001200     NO 
 Predicted change in Energy=-1.766390D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.169603    0.810732    1.080362
      2          6           0       -4.681210    1.251796   -0.310777
      3          6           0       -4.849462    0.085644   -1.324232
      4          6           0       -3.551868   -0.652935   -1.619819
      5          8           0       -2.577609    0.099538   -2.141214
      6          8           0       -3.417231   -1.887600   -1.363954
      7          6           0       -1.239872    5.063962    1.624814
      8          6           0       -1.123521    4.566269    0.162302
      9          6           0       -0.322415    3.301264    0.054594
     10          6           0       -0.595050    2.066206   -0.508893
     11          7           0        0.954864    3.171689    0.622099
     12          6           0        1.415104    1.904706    0.395747
     13          7           0        0.494875    1.206278   -0.287312
     14          6           0        6.021563    1.120341    1.282315
     15          6           0        5.914511   -0.380550    0.884462
     16          6           0        4.742040   -0.646179   -0.019676
     17          6           0        3.416202   -0.940808    0.256298
     18          7           0        4.791361   -0.501868   -1.414672
     19          6           0        3.536613   -0.691109   -1.930357
     20          7           0        2.673817   -0.954113   -0.935998
     21          1           0       -4.826749    0.048448    1.520064
     22          1           0       -4.134654    1.664397    1.770393
     23          1           0       -3.157664    0.391614    1.012796
     24          1           0       -5.659411    1.740016   -0.201452
     25          1           0       -4.000447    1.998292   -0.741524
     26          1           0       -5.571933   -0.646476   -0.948602
     27          1           0       -5.230458    0.493508   -2.269411
     28          1           0       -1.713893    4.308998    2.262985
     29          1           0       -1.846636    5.975111    1.669838
     30          1           0       -0.260398    5.308935    2.057480
     31          1           0       -2.121457    4.373558   -0.244996
     32          1           0       -0.680012    5.354598   -0.462150
     33          1           0       -1.464660    1.737787   -1.060210
     34          1           0        1.447582    3.898180    1.125527
     35          1           0        2.376105    1.541723    0.720545
     36          1           0        6.137258    1.763503    0.401217
     37          1           0        5.127782    1.441364    1.831376
     38          1           0        6.890826    1.277989    1.930642
     39          1           0        5.806892   -0.987419    1.790275
     40          1           0        6.847264   -0.702286    0.403073
     41          1           0        2.959436   -1.145113    1.211577
     42          1           0        5.625067   -0.302910   -1.954814
     43          1           0        3.295016   -0.626588   -2.979228
     44          8           0       -0.376939   -0.773410   -2.657804
     45          1           0       -0.215443   -1.245986   -3.489721
     46          1           0       -1.591933   -0.395986   -2.448265
     47          6           0       -2.401091   -1.587213    3.446665
     48          1           0       -2.835725   -1.309563    2.482382
     49          1           0       -2.942194   -2.465532    3.825388
     50          1           0       -2.584694   -0.762601    4.146426
     51          6           0       -0.885889   -1.871954    3.341392
     52          1           0       -0.483885   -2.103195    4.336036
     53          1           0       -0.362098   -0.974303    2.982462
     54          6           0       -0.529342   -3.066290    2.402675
     55          1           0       -1.006031   -3.982632    2.772875
     56          1           0        0.555533   -3.222455    2.399824
     57          6           0       -0.974417   -2.773850    0.982225
     58          8           0       -0.316923   -1.948369    0.249749
     59          7           0       -2.106204   -3.324472    0.520539
     60          1           0       -2.545205   -2.949208   -0.347879
     61          1           0       -2.641165   -3.956282    1.103171
     62         30           0        0.610761   -0.733452   -1.001183
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1752784      0.1056758      0.0898160
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2950.4161822436 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19661 LenP2D=   73783.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.64D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.001162   -0.001113    0.001991 Ang=   0.29 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48258716     A.U. after   11 cycles
            NFock= 11  Conv=0.61D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19661 LenP2D=   73783.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000105797   -0.000601621    0.000064761
      3        6          -0.000016523    0.000575563    0.000525860
      4        6          -0.000309657   -0.002740271    0.001724558
      5        8           0.000304591   -0.001627194   -0.000330828
      6        8           0.000679888    0.002433489   -0.000553599
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000162130   -0.000199758    0.000557378
      9        6          -0.000835036    0.000038937    0.000655754
     10        6           0.000315978    0.000134672   -0.000400576
     11        7           0.000515409    0.000726594   -0.000263349
     12        6           0.000131788   -0.000368720    0.000420145
     13        7          -0.000464458   -0.000477320   -0.000505838
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000380567    0.000528047   -0.000071121
     16        6           0.000315680    0.000008496    0.000189931
     17        6          -0.000093291   -0.000138715    0.000381008
     18        7           0.000063978    0.000390523    0.000349936
     19        6           0.000028411   -0.000487133   -0.000375085
     20        7           0.000087621   -0.000139655   -0.000469568
     21        1           0.000050229    0.000199293   -0.000269013
     22        1          -0.000117626   -0.000144978   -0.000094198
     23        1           0.000199000   -0.000078159   -0.000071323
     24        1           0.000064542    0.000088310    0.000149649
     25        1           0.000088647   -0.000012952    0.000036344
     26        1           0.000045389   -0.000018672   -0.000043277
     27        1          -0.000109762   -0.000008796   -0.000334557
     28        1           0.000104584   -0.000129411   -0.000062046
     29        1          -0.000140581    0.000071099   -0.000137691
     30        1           0.000285180    0.000209609    0.000012228
     31        1          -0.000153732    0.000208241   -0.000040874
     32        1           0.000277598    0.000187813   -0.000008950
     33        1          -0.000026949   -0.000002915    0.000116749
     34        1          -0.000049179    0.000032117   -0.000028838
     35        1          -0.000029413    0.000004837   -0.000067626
     36        1          -0.000014264    0.000076123   -0.000118200
     37        1          -0.000026807    0.000123860   -0.000011943
     38        1           0.000014345   -0.000024596    0.000039087
     39        1           0.000073379   -0.000105012    0.000043152
     40        1           0.000215089   -0.000075808   -0.000111354
     41        1           0.000026685   -0.000147258   -0.000061772
     42        1           0.000022800   -0.000002310   -0.000034607
     43        1          -0.000039820   -0.000090719   -0.000058643
     44        8          -0.000866207   -0.000132413   -0.000097210
     45        1          -0.000073339   -0.000487974   -0.000146776
     46        1           0.000992712    0.002333525    0.000127858
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000073218    0.000039519   -0.000254595
     49        1           0.000125894    0.000051762   -0.000058673
     50        1          -0.000033191    0.000001177   -0.000163925
     51        6           0.000195408    0.000016095   -0.000537307
     52        1           0.000026890    0.000154969    0.000331430
     53        1          -0.000308064   -0.000235922    0.000189992
     54        6          -0.000293174    0.000061134   -0.000148285
     55        1           0.000099784    0.000141453   -0.000179465
     56        1          -0.000012234   -0.000245091    0.000203269
     57        6          -0.002973067    0.000431567   -0.005018627
     58        8           0.006406772    0.000687397    0.007886055
     59        7          -0.001516501    0.001589258   -0.001629779
     60        1           0.000908297   -0.000844737    0.001416176
     61        1          -0.000079289   -0.000479347   -0.000193754
     62       30          -0.003435346   -0.000678194   -0.002265967
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007886055 RMS     0.001043479

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011035613 RMS     0.000808307
 Search for a local minimum.
 Step number  55 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   53   54   55
 DE= -6.43D-05 DEPred=-1.77D-04 R= 3.64D-01
 Trust test= 3.64D-01 RLast= 7.54D-01 DXMaxT set to 2.52D+00
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  0
 ITU=  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00012   0.00065   0.00232   0.00244   0.00263
     Eigenvalues ---    0.00299   0.00321   0.00356   0.00503   0.00570
     Eigenvalues ---    0.00623   0.00846   0.01045   0.01186   0.01406
     Eigenvalues ---    0.01666   0.01722   0.01757   0.01964   0.02152
     Eigenvalues ---    0.02294   0.02317   0.02352   0.02397   0.02510
     Eigenvalues ---    0.02568   0.02690   0.02721   0.02907   0.02928
     Eigenvalues ---    0.03131   0.03274   0.03497   0.03729   0.03876
     Eigenvalues ---    0.04053   0.04350   0.04512   0.04567   0.04632
     Eigenvalues ---    0.04792   0.04999   0.05033   0.05305   0.05329
     Eigenvalues ---    0.05370   0.05392   0.05456   0.05468   0.05523
     Eigenvalues ---    0.05550   0.05582   0.05617   0.05647   0.05787
     Eigenvalues ---    0.06518   0.07175   0.08407   0.08584   0.08606
     Eigenvalues ---    0.08794   0.08967   0.09280   0.09407   0.09473
     Eigenvalues ---    0.09924   0.11851   0.12164   0.12473   0.12491
     Eigenvalues ---    0.12785   0.12903   0.12915   0.14232   0.14506
     Eigenvalues ---    0.15121   0.15511   0.15795   0.15822   0.15958
     Eigenvalues ---    0.15978   0.15991   0.15996   0.16000   0.16001
     Eigenvalues ---    0.16005   0.16007   0.16012   0.16036   0.16042
     Eigenvalues ---    0.16075   0.16083   0.16103   0.16238   0.16367
     Eigenvalues ---    0.16658   0.17076   0.18009   0.19005   0.19352
     Eigenvalues ---    0.19621   0.21638   0.22056   0.22429   0.22634
     Eigenvalues ---    0.22908   0.23209   0.23798   0.23911   0.24170
     Eigenvalues ---    0.24229   0.25514   0.25661   0.27202   0.27770
     Eigenvalues ---    0.28333   0.28584   0.28698   0.29156   0.29723
     Eigenvalues ---    0.29824   0.31098   0.32513   0.32649   0.33822
     Eigenvalues ---    0.36633   0.36839   0.36938   0.37067   0.37155
     Eigenvalues ---    0.37202   0.37206   0.37214   0.37221   0.37226
     Eigenvalues ---    0.37227   0.37228   0.37229   0.37230   0.37230
     Eigenvalues ---    0.37232   0.37234   0.37235   0.37239   0.37245
     Eigenvalues ---    0.37251   0.37261   0.37267   0.37288   0.37317
     Eigenvalues ---    0.37576   0.37721   0.38526   0.41152   0.43402
     Eigenvalues ---    0.43829   0.44173   0.45840   0.47270   0.47430
     Eigenvalues ---    0.47688   0.47699   0.48333   0.50567   0.51121
     Eigenvalues ---    0.58452   0.59583   0.59868   0.61045   0.62584
     Eigenvalues ---    0.68542   0.76841   1.47406  10.432001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    55   54   53   52   51
 RFO step:  Lambda=-1.12592948D-04.
 DidBck=T Rises=F RFO-DIIS coefs:    0.59294    1.32729   -1.28085   -0.00621    0.36683
 Iteration  1 RMS(Cart)=  0.01309865 RMS(Int)=  0.02488272
 Iteration  2 RMS(Cart)=  0.00602959 RMS(Int)=  0.00186940
 Iteration  3 RMS(Cart)=  0.00195698 RMS(Int)=  0.00066760
 Iteration  4 RMS(Cart)=  0.00000174 RMS(Int)=  0.00066760
 Iteration  5 RMS(Cart)=  0.00002117 RMS(Int)=  0.00066761
 Iteration  6 RMS(Cart)=  0.00000002 RMS(Int)=  0.00066761
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00029   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106  -0.00001   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735   0.00069   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00035   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114   0.00055   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690   0.00023   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00057   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00073   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561  -0.00017   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00114   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00045   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750  -0.00055   0.00000   0.00000   0.00000   6.28750
    R1        2.92239  -0.00108  -0.00095  -0.00073  -0.00186   2.92053
    R2        2.07548  -0.00025  -0.00007  -0.00022  -0.00013   2.07535
    R3        2.07535  -0.00017  -0.00022  -0.00016  -0.00066   2.07469
    R4        2.07375   0.00021   0.00020   0.00046   0.00088   2.07463
    R5        2.93687  -0.00099  -0.00068  -0.00219  -0.00261   2.93426
    R6        2.07628  -0.00002  -0.00044   0.00026  -0.00018   2.07610
    R7        2.07546   0.00004  -0.00045   0.00038  -0.00007   2.07539
    R8        2.87625   0.00010  -0.00002   0.00038   0.00061   2.87685
    R9        2.06928  -0.00003  -0.00010   0.00009  -0.00001   2.06927
   R10        2.07429   0.00032   0.00010   0.00109   0.00119   2.07548
   R11        2.52634   0.00075  -0.00206  -0.00141  -0.00508   2.52125
   R12        2.39630  -0.00247   0.00225  -0.00368  -0.00288   2.39342
   R13        2.16403  -0.00064   0.01138   0.00057   0.01202   2.17605
   R14        7.36315  -0.00066  -0.07630   0.00795  -0.06701   7.29614
   R15        2.92766  -0.00050  -0.00204   0.00035  -0.00203   2.92562
   R16        2.07175   0.00000   0.00065  -0.00037   0.00041   2.07217
   R17        2.07042   0.00014  -0.00012   0.00040   0.00032   2.07074
   R18        2.07576   0.00029  -0.00015   0.00068   0.00054   2.07630
   R19        2.83686  -0.00010  -0.00011  -0.00005  -0.00021   2.83665
   R20        2.06915   0.00012   0.00005   0.00015   0.00020   2.06934
   R21        2.07707   0.00027   0.00018   0.00043   0.00061   2.07768
   R22        2.61658   0.00004   0.00009  -0.00004  -0.00001   2.61657
   R23        2.65255   0.00031   0.00027   0.00022   0.00050   2.65306
   R24        2.65674   0.00008  -0.00027   0.00056   0.00025   2.65698
   R25        2.04233  -0.00005  -0.00002  -0.00007  -0.00009   2.04224
   R26        2.58299   0.00067   0.00006   0.00094   0.00101   2.58400
   R27        1.91227  -0.00002   0.00004   0.00001   0.00005   1.91231
   R28        2.53617   0.00038   0.00065  -0.00002   0.00062   2.53679
   R29        2.03598  -0.00005  -0.00012   0.00010  -0.00002   2.03595
   R30        3.91205  -0.00006  -0.00028  -0.00043  -0.00077   3.91128
   R31        2.94119  -0.00055  -0.00075   0.00051   0.00002   2.94122
   R32        2.07300   0.00013   0.00003   0.00020   0.00016   2.07316
   R33        2.07299   0.00006  -0.00014   0.00022   0.00013   2.07313
   R34        2.07078   0.00003   0.00012  -0.00001  -0.00001   2.07077
   R35        2.84259  -0.00056   0.00056  -0.00055   0.00014   2.84272
   R36        2.07041   0.00008   0.00005   0.00017   0.00022   2.07063
   R37        2.07464   0.00025   0.00008   0.00042   0.00050   2.07514
   R38        2.61904  -0.00063  -0.00063   0.00105   0.00056   2.61959
   R39        2.65187   0.00027  -0.00011  -0.00047  -0.00058   2.65129
   R40        2.65430  -0.00016  -0.00048   0.00091   0.00052   2.65482
   R41        2.03787  -0.00004  -0.00006   0.00014   0.00008   2.03795
   R42        2.58840   0.00064   0.00046   0.00034   0.00079   2.58918
   R43        1.91451   0.00003   0.00000   0.00012   0.00013   1.91464
   R44        2.53698   0.00007  -0.00011   0.00023   0.00011   2.53709
   R45        2.03763   0.00006   0.00001  -0.00001   0.00000   2.03763
   R46        3.92278  -0.00018  -0.00006   0.00157   0.00161   3.92439
   R47        1.83361   0.00051   0.00089  -0.00123  -0.00131   1.83231
   R48        2.43662  -0.00055  -0.01643   0.00201  -0.01437   2.42225
   R49        3.64553  -0.00021   0.00038   0.00530   0.00570   3.65123
   R50        2.06650   0.00022  -0.00012   0.00072   0.00079   2.06729
   R51        2.07670  -0.00013  -0.00043   0.00010  -0.00077   2.07592
   R52        2.07299  -0.00009  -0.00011  -0.00008   0.00008   2.07306
   R53        2.92022  -0.00116  -0.00089   0.00049  -0.00041   2.91981
   R54        2.07388   0.00028  -0.00008   0.00067   0.00059   2.07447
   R55        2.07781  -0.00040  -0.00057  -0.00044  -0.00101   2.07680
   R56        2.94867   0.00007  -0.00027  -0.00029  -0.00082   2.94785
   R57        2.07351  -0.00022  -0.00001  -0.00022  -0.00022   2.07328
   R58        2.07125   0.00005  -0.00041   0.00046   0.00006   2.07131
   R59        2.86672   0.00002  -0.00036   0.00030   0.00012   2.86684
   R60        2.42757  -0.00188   0.00095  -0.00016   0.00119   2.42876
   R61        2.53342   0.00064  -0.00044   0.00059   0.00015   2.53356
   R62        3.73260  -0.00185  -0.00347  -0.00356  -0.00663   3.72597
   R63        1.97084  -0.00184   0.00159  -0.00247  -0.00088   1.96996
   R64        1.91304   0.00024   0.00020  -0.00001   0.00019   1.91323
    A1        1.93922  -0.00033  -0.00018  -0.00122  -0.00142   1.93780
    A2        1.93268   0.00006   0.00015   0.00046   0.00082   1.93350
    A3        1.93757  -0.00004   0.00042   0.00018   0.00053   1.93811
    A4        1.88283   0.00008  -0.00097   0.00020  -0.00069   1.88214
    A5        1.88737   0.00017   0.00054   0.00016   0.00045   1.88782
    A6        1.88201   0.00007   0.00002   0.00025   0.00032   1.88233
    A7        1.99152  -0.00104  -0.00147  -0.00095  -0.00165   1.98986
    A8        1.90896   0.00017  -0.00002  -0.00041  -0.00072   1.90825
    A9        1.91942   0.00029  -0.00079   0.00058  -0.00042   1.91900
   A10        1.87751   0.00044   0.00181   0.00095   0.00256   1.88007
   A11        1.89796   0.00033  -0.00028   0.00004  -0.00044   1.89752
   A12        1.86382  -0.00015   0.00095  -0.00016   0.00089   1.86471
   A13        1.98063  -0.00026  -0.00043   0.00150   0.00177   1.98241
   A14        1.92775   0.00001   0.00070   0.00067   0.00137   1.92911
   A15        1.89682   0.00025   0.00107   0.00049   0.00119   1.89801
   A16        1.88038   0.00007  -0.00044  -0.00031  -0.00097   1.87942
   A17        1.88493   0.00000  -0.00026  -0.00160  -0.00209   1.88284
   A18        1.89105  -0.00008  -0.00069  -0.00092  -0.00152   1.88953
   A19        2.00854  -0.00028   0.00232   0.00024   0.00250   2.01104
   A20        2.12211   0.00013  -0.00118   0.00217   0.00165   2.12375
   A21        2.15238   0.00015  -0.00107  -0.00241  -0.00408   2.14831
   A22        2.08092   0.00061  -0.00065  -0.00229  -0.00102   2.07990
   A23        1.38659   0.00013   0.01035   0.00110   0.01301   1.39960
   A24        1.93988  -0.00011   0.00013  -0.00034  -0.00017   1.93971
   A25        1.92575  -0.00016  -0.00097   0.00003  -0.00086   1.92489
   A26        1.95683  -0.00007  -0.00116   0.00071  -0.00034   1.95648
   A27        1.88527   0.00015   0.00052   0.00019   0.00059   1.88586
   A28        1.88582   0.00013  -0.00016   0.00071   0.00046   1.88628
   A29        1.86729   0.00009   0.00176  -0.00133   0.00039   1.86769
   A30        1.95898  -0.00024  -0.00103   0.00126   0.00028   1.95926
   A31        1.91691  -0.00016  -0.00064   0.00025  -0.00035   1.91656
   A32        1.91369   0.00014  -0.00075  -0.00008  -0.00090   1.91279
   A33        1.88743   0.00018   0.00069   0.00048   0.00117   1.88859
   A34        1.92654   0.00008   0.00048  -0.00111  -0.00064   1.92590
   A35        1.85736   0.00000   0.00138  -0.00091   0.00049   1.85784
   A36        2.31279  -0.00019  -0.00064   0.00027  -0.00042   2.31237
   A37        2.13456   0.00023   0.00024   0.00043   0.00070   2.13526
   A38        1.83523  -0.00004   0.00045  -0.00057  -0.00011   1.83512
   A39        1.90583   0.00031  -0.00042   0.00094   0.00053   1.90636
   A40        2.26150  -0.00016   0.00097  -0.00134  -0.00037   2.26113
   A41        2.11569  -0.00013  -0.00061   0.00042  -0.00018   2.11551
   A42        1.90182  -0.00011  -0.00021   0.00011  -0.00010   1.90172
   A43        2.18699   0.00000   0.00026  -0.00030  -0.00004   2.18695
   A44        2.19433   0.00011  -0.00006   0.00020   0.00014   2.19447
   A45        1.91324  -0.00002  -0.00026   0.00023  -0.00005   1.91318
   A46        2.16845   0.00004  -0.00011   0.00049   0.00039   2.16884
   A47        2.20149  -0.00002   0.00034  -0.00072  -0.00037   2.20112
   A48        1.86866  -0.00014   0.00042  -0.00071  -0.00026   1.86840
   A49        2.16781  -0.00034   0.00136  -0.00252  -0.00130   2.16650
   A50        2.24559   0.00049  -0.00194   0.00308   0.00123   2.24683
   A51        1.94693  -0.00004  -0.00055  -0.00026  -0.00086   1.94607
   A52        1.93275   0.00015   0.00071   0.00013   0.00073   1.93349
   A53        1.92253  -0.00005  -0.00023   0.00019  -0.00006   1.92247
   A54        1.89270  -0.00008   0.00005  -0.00042  -0.00035   1.89234
   A55        1.88304   0.00004   0.00017   0.00023   0.00052   1.88356
   A56        1.88398  -0.00003  -0.00015   0.00014   0.00004   1.88402
   A57        1.95794  -0.00047  -0.00052   0.00066   0.00032   1.95826
   A58        1.90664  -0.00007  -0.00040   0.00066   0.00026   1.90690
   A59        1.91373   0.00037  -0.00020  -0.00045  -0.00076   1.91298
   A60        1.89923   0.00017   0.00102  -0.00034   0.00063   1.89986
   A61        1.92509   0.00011  -0.00033  -0.00008  -0.00046   1.92463
   A62        1.85839  -0.00009   0.00049  -0.00050   0.00001   1.85841
   A63        2.29629  -0.00091  -0.00088   0.00002  -0.00070   2.29559
   A64        2.15550   0.00088   0.00134  -0.00022   0.00099   2.15649
   A65        1.82702   0.00002  -0.00043   0.00034  -0.00011   1.82691
   A66        1.91623   0.00015   0.00042  -0.00058  -0.00019   1.91604
   A67        2.24191  -0.00005  -0.00035   0.00012  -0.00021   2.24171
   A68        2.12502  -0.00010  -0.00010   0.00048   0.00040   2.12541
   A69        1.90483   0.00002   0.00054  -0.00001   0.00056   1.90539
   A70        2.18843   0.00001  -0.00037   0.00040   0.00001   2.18845
   A71        2.18983  -0.00003  -0.00020  -0.00039  -0.00060   2.18923
   A72        1.91446  -0.00051  -0.00083   0.00021  -0.00059   1.91387
   A73        2.16906   0.00030   0.00079  -0.00020   0.00057   2.16964
   A74        2.19963   0.00020   0.00001  -0.00002  -0.00003   2.19960
   A75        1.86209   0.00031   0.00034  -0.00006   0.00026   1.86234
   A76        2.15428  -0.00155  -0.00082  -0.00227  -0.00288   2.15140
   A77        2.20760   0.00124   0.00204   0.00109   0.00303   2.21064
   A78        2.02498   0.00066  -0.00615   0.00611  -0.00268   2.02229
   A79        2.29313  -0.00049  -0.00501   0.00054  -0.00091   2.29222
   A80        1.91434  -0.00036  -0.00374  -0.00153   0.00031   1.91465
   A81        1.01887   0.00005   0.02905  -0.01633   0.01115   1.03002
   A82        2.94788   0.00237   0.00139   0.00816   0.01108   2.95896
   A83        1.88716   0.00011   0.00132  -0.00123   0.00026   1.88742
   A84        1.88086   0.00000  -0.00029   0.00001  -0.00058   1.88028
   A85        1.95673  -0.00024  -0.00191  -0.00043  -0.00244   1.95428
   A86        1.87397   0.00003   0.00001   0.00060   0.00073   1.87470
   A87        1.93799  -0.00007  -0.00071   0.00021  -0.00025   1.93775
   A88        1.92418   0.00018   0.00166   0.00084   0.00236   1.92655
   A89        1.91373  -0.00012   0.00122  -0.00032   0.00085   1.91458
   A90        1.91655  -0.00053  -0.00007  -0.00062  -0.00022   1.91633
   A91        1.98895   0.00083  -0.00529   0.00130  -0.00466   1.98428
   A92        1.86856   0.00008   0.00010  -0.00042  -0.00041   1.86815
   A93        1.87576  -0.00008   0.00156   0.00133   0.00306   1.87883
   A94        1.89615  -0.00020   0.00284  -0.00134   0.00167   1.89782
   A95        1.91450   0.00100  -0.00199   0.00036  -0.00213   1.91237
   A96        1.91430  -0.00096   0.00187   0.00015   0.00220   1.91650
   A97        1.92700   0.00003   0.00175   0.00029   0.00267   1.92966
   A98        1.88798  -0.00009  -0.00041  -0.00060  -0.00093   1.88705
   A99        1.92778  -0.00040  -0.00217  -0.00004  -0.00224   1.92554
   A100       1.89170   0.00040   0.00095  -0.00019   0.00042   1.89212
   A101       2.10321  -0.00138   0.00213  -0.00094   0.00178   2.10499
   A102       2.08400   0.00158  -0.00073   0.00011  -0.00090   2.08311
   A103       2.09399  -0.00023  -0.00087   0.00033  -0.00080   2.09320
   A104       3.06083  -0.01104   0.00353  -0.00197   0.00123   3.06207
   A105       2.08786  -0.00032   0.00115  -0.00005   0.00107   2.08894
   A106       2.09931   0.00046   0.00193   0.00108   0.00299   2.10231
   A107       2.07300  -0.00001   0.00051   0.00142   0.00191   2.07491
   A108       1.71571   0.00102   0.00440  -0.00057   0.00363   1.71934
   A109       1.86176   0.00031  -0.00381  -0.00245  -0.00675   1.85501
   A110       1.90884  -0.00199   0.01179   0.00151   0.01437   1.92321
   A111       2.13365  -0.00018  -0.00370  -0.00487  -0.00826   2.12539
   A112       1.96221  -0.00033  -0.00089  -0.00037  -0.00104   1.96118
   A113       1.86570   0.00084  -0.00535   0.00637   0.00091   1.86661
    D1       -0.98387  -0.00002  -0.00050   0.00083   0.00054  -0.98332
    D2        1.11977  -0.00002   0.00082   0.00111   0.00221   1.12197
    D3       -3.12181   0.00007   0.00150   0.00102   0.00262  -3.11919
    D4       -3.07597   0.00005   0.00073   0.00107   0.00180  -3.07417
    D5       -0.97234   0.00005   0.00205   0.00136   0.00346  -0.96887
    D6        1.06928   0.00014   0.00274   0.00126   0.00388   1.07315
    D7        1.11723  -0.00005   0.00033   0.00033   0.00051   1.11774
    D8       -3.06232  -0.00006   0.00165   0.00062   0.00218  -3.06015
    D9       -1.02071   0.00003   0.00234   0.00052   0.00259  -1.01812
   D10       -1.06111   0.00000  -0.00868  -0.00082  -0.00967  -1.07078
   D11        1.05249  -0.00009  -0.00905   0.00032  -0.00868   1.04381
   D12        3.12479  -0.00002  -0.00882  -0.00010  -0.00899   3.11579
   D13        3.10097   0.00013  -0.00899  -0.00038  -0.00953   3.09144
   D14       -1.06862   0.00005  -0.00937   0.00077  -0.00854  -1.07716
   D15        1.00368   0.00012  -0.00914   0.00034  -0.00886   0.99483
   D16        1.08852  -0.00009  -0.01092  -0.00071  -0.01170   1.07682
   D17       -3.08108  -0.00018  -0.01130   0.00043  -0.01071  -3.09178
   D18       -1.00877  -0.00011  -0.01107   0.00001  -0.01102  -1.01979
   D19       -1.04654  -0.00029   0.01149   0.00618   0.01800  -1.02855
   D20        2.07698  -0.00003   0.01656   0.00577   0.02270   2.09968
   D21        3.09666  -0.00019   0.01121   0.00455   0.01578   3.11244
   D22       -0.06300   0.00007   0.01628   0.00415   0.02049  -0.04251
   D23        1.05747  -0.00013   0.01239   0.00663   0.01916   1.07664
   D24       -2.10219   0.00013   0.01746   0.00623   0.02387  -2.07832
   D25       -3.07939   0.00017   0.00426  -0.00460   0.00078  -3.07861
   D26        0.08062  -0.00009  -0.00093  -0.00424  -0.00407   0.07655
   D27        2.95276  -0.00107  -0.00561   0.00036  -0.00492   2.94784
   D28       -0.20842  -0.00079  -0.00006  -0.00004   0.00024  -0.20818
   D29       -2.25493   0.00061   0.06247   0.00516   0.06620  -2.18873
   D30        1.05220   0.00070  -0.02361   0.01904  -0.00803   1.04417
   D31       -1.03012   0.00010   0.00767   0.01041   0.01804  -1.01207
   D32        1.07015   0.00007   0.00743   0.01203   0.01946   1.08961
   D33        3.10524   0.00006   0.00830   0.01103   0.01933   3.12457
   D34       -3.12113   0.00009   0.00757   0.01038   0.01797  -3.10315
   D35       -1.02086   0.00006   0.00733   0.01200   0.01939  -1.00147
   D36        1.01423   0.00005   0.00820   0.01099   0.01925   1.03349
   D37        1.08262   0.00014   0.00676   0.01158   0.01828   1.10090
   D38       -3.10029   0.00010   0.00652   0.01320   0.01970  -3.08059
   D39       -1.06520   0.00009   0.00739   0.01219   0.01956  -1.04564
   D40        2.19751  -0.00024  -0.01334   0.00518  -0.00804   2.18947
   D41       -0.90063  -0.00026  -0.01550   0.00085  -0.01458  -0.91521
   D42        0.08024  -0.00002  -0.01236   0.00374  -0.00857   0.07166
   D43       -3.01790  -0.00003  -0.01451  -0.00059  -0.01511  -3.03302
   D44       -1.94510  -0.00017  -0.01468   0.00516  -0.00947  -1.95457
   D45        1.23995  -0.00018  -0.01684   0.00083  -0.01601   1.22393
   D46       -3.10365   0.00050  -0.00030  -0.00334  -0.00383  -3.10748
   D47        0.05764  -0.00013   0.00229  -0.00475  -0.00247   0.05518
   D48       -0.00011   0.00051   0.00159   0.00047   0.00192   0.00181
   D49       -3.12200  -0.00011   0.00417  -0.00094   0.00328  -3.11872
   D50        3.11064  -0.00043  -0.00204   0.00365   0.00174   3.11239
   D51       -0.02017  -0.00009  -0.00061   0.00158   0.00101  -0.01916
   D52        0.00223  -0.00043  -0.00366   0.00033  -0.00324  -0.00101
   D53       -3.12858  -0.00009  -0.00223  -0.00174  -0.00397  -3.13256
   D54       -0.00207  -0.00042   0.00106  -0.00111   0.00009  -0.00197
   D55       -3.09644  -0.00078   0.00423   0.00210   0.00658  -3.08986
   D56        3.12177   0.00015  -0.00123   0.00014  -0.00113   3.12063
   D57        0.02739  -0.00022   0.00193   0.00334   0.00535   0.03274
   D58       -0.00364   0.00019   0.00450  -0.00106   0.00344  -0.00019
   D59        3.13345   0.00032   0.00082  -0.00186  -0.00115   3.13229
   D60        3.12712  -0.00015   0.00307   0.00103   0.00418   3.13130
   D61       -0.01898  -0.00002  -0.00061   0.00023  -0.00041  -0.01940
   D62        0.00348   0.00014  -0.00341   0.00132  -0.00217   0.00131
   D63        3.09506   0.00049  -0.00658  -0.00229  -0.00915   3.08591
   D64       -3.13350   0.00000   0.00037   0.00213   0.00253  -3.13097
   D65       -0.04192   0.00036  -0.00281  -0.00147  -0.00445  -0.04637
   D66        2.75928   0.00073   0.00975  -0.01027  -0.00050   2.75878
   D67        0.53668   0.00031   0.01341  -0.00351   0.00977   0.54645
   D68       -1.47515   0.00016   0.01600  -0.01043   0.00518  -1.46996
   D69       -0.32450   0.00032   0.01350  -0.00619   0.00752  -0.31698
   D70       -2.54709  -0.00011   0.01716   0.00057   0.01778  -2.52931
   D71        1.72426  -0.00026   0.01975  -0.00635   0.01320   1.73746
   D72       -1.04036  -0.00008  -0.00383   0.00393   0.00019  -1.04017
   D73        3.13536   0.00007  -0.00449   0.00348  -0.00098   3.13438
   D74        1.10490   0.00001  -0.00475   0.00396  -0.00071   1.10419
   D75        1.06940  -0.00010  -0.00365   0.00331  -0.00033   1.06907
   D76       -1.03806   0.00004  -0.00431   0.00286  -0.00151  -1.03957
   D77       -3.06851  -0.00002  -0.00457   0.00334  -0.00124  -3.06976
   D78       -3.13103  -0.00007  -0.00353   0.00369   0.00014  -3.13089
   D79        1.04469   0.00007  -0.00420   0.00324  -0.00104   1.04365
   D80       -0.98576   0.00001  -0.00445   0.00372  -0.00077  -0.98653
   D81       -1.52661   0.00044   0.03836  -0.01811   0.02016  -1.50645
   D82        1.49839   0.00041   0.03892  -0.01621   0.02263   1.52101
   D83        0.58513   0.00016   0.03822  -0.01709   0.02112   0.60625
   D84       -2.67306   0.00013   0.03878  -0.01518   0.02359  -2.64947
   D85        2.61773   0.00021   0.03921  -0.01794   0.02124   2.63897
   D86       -0.64046   0.00018   0.03977  -0.01603   0.02371  -0.61675
   D87        3.02492  -0.00010   0.00413  -0.00386   0.00023   3.02516
   D88       -0.12352  -0.00003   0.00084  -0.00081   0.00004  -0.12348
   D89       -0.01622  -0.00013   0.00356  -0.00548  -0.00196  -0.01818
   D90        3.11852  -0.00006   0.00027  -0.00242  -0.00215   3.11638
   D91       -3.04035   0.00000  -0.00496   0.00204  -0.00288  -3.04323
   D92        0.11563   0.00009  -0.00299   0.00172  -0.00127   0.11436
   D93        0.01114  -0.00010  -0.00458   0.00350  -0.00103   0.01011
   D94       -3.11605  -0.00001  -0.00260   0.00318   0.00058  -3.11548
   D95        0.01553   0.00032  -0.00126   0.00550   0.00427   0.01979
   D96       -2.78315  -0.00001  -0.00633   0.00864   0.00235  -2.78080
   D97       -3.11976   0.00025   0.00176   0.00269   0.00445  -3.11531
   D98        0.36475  -0.00008  -0.00331   0.00583   0.00253   0.36728
   D99       -0.00187   0.00031   0.00400  -0.00019   0.00379   0.00192
   D100       3.13158  -0.00007   0.00119  -0.00154  -0.00039   3.13119
   D101       3.12531   0.00022   0.00203   0.00015   0.00218   3.12750
   D102      -0.02442  -0.00016  -0.00079  -0.00121  -0.00199  -0.02642
   D103      -0.00819  -0.00038  -0.00168  -0.00320  -0.00488  -0.01307
   D104       2.77688  -0.00076   0.00300  -0.00733  -0.00442   2.77247
   D105      -3.14146   0.00001   0.00118  -0.00181  -0.00061   3.14111
   D106      -0.35639  -0.00037   0.00586  -0.00595  -0.00015  -0.35654
   D107       1.13103  -0.00059  -0.01076   0.00601  -0.00437   1.12666
   D108      -3.13146   0.00051  -0.01410   0.00018  -0.01397   3.13775
   D109      -0.87631   0.00127  -0.02633   0.00472  -0.02229  -0.89860
   D110      -1.59840  -0.00063  -0.01645   0.01022  -0.00577  -1.60417
   D111       0.42229   0.00046  -0.01979   0.00439  -0.01537   0.40691
   D112       2.67745   0.00122  -0.03202   0.00893  -0.02369   2.65375
   D113      -0.70106  -0.00038   0.00893  -0.01072  -0.00788  -0.70893
   D114       2.06365  -0.00109  -0.02369   0.00758  -0.01947   2.04418
   D115      -2.66080  -0.00025  -0.10362   0.02734  -0.07525  -2.73605
   D116       0.77842   0.00039  -0.07792   0.01284  -0.06598   0.71244
   D117       2.49042   0.00081   0.04007  -0.02469   0.01487   2.50529
   D118       0.54365  -0.00067   0.03942  -0.01921   0.02010   0.56375
   D119      -1.75209  -0.00093   0.04915  -0.02103   0.02856  -1.72353
   D120      -1.01007   0.00031   0.00877  -0.00602   0.00333  -1.00673
   D121      -2.95683  -0.00117   0.00812  -0.00054   0.00856  -2.94828
   D122       1.03061  -0.00143   0.01785  -0.00236   0.01702   1.04763
   D123       3.09892  -0.00019   0.00172   0.00928   0.01085   3.10977
   D124       1.05043   0.00010   0.00094   0.01034   0.01098   1.06141
   D125      -1.08115   0.00017   0.00103   0.01163   0.01225  -1.06890
   D126      -1.07120  -0.00026   0.00160   0.00755   0.00931  -1.06189
   D127      -3.11969   0.00003   0.00081   0.00861   0.00944  -3.11025
   D128       1.03192   0.00010   0.00090   0.00991   0.01071   1.04263
   D129       1.00348  -0.00015   0.00223   0.00898   0.01159   1.01506
   D130      -1.04501   0.00014   0.00144   0.01004   0.01171  -1.03329
   D131       3.10660   0.00021   0.00153   0.01133   0.01299   3.11959
   D132      -1.04489  -0.00043   0.00982   0.00263   0.01279  -1.03211
   D133      -3.11617  -0.00035   0.01039   0.00306   0.01389  -3.10228
   D134       1.08354  -0.00026   0.00695   0.00301   0.01032   1.09385
   D135       1.07936  -0.00012   0.00905   0.00401   0.01304   1.09240
   D136      -0.99191  -0.00003   0.00963   0.00444   0.01414  -0.97777
   D137      -3.07540   0.00006   0.00618   0.00439   0.01057  -3.06482
   D138       3.09553  -0.00017   0.01145   0.00353   0.01503   3.11056
   D139       1.02425  -0.00009   0.01202   0.00396   0.01613   1.04038
   D140      -1.05923   0.00000   0.00857   0.00391   0.01256  -1.04667
   D141       1.30914  -0.00181   0.01666  -0.00806   0.00934   1.31848
   D142      -1.76483  -0.00137   0.00705   0.00052   0.00790  -1.75693
   D143      -2.85346  -0.00080   0.01389  -0.00744   0.00695  -2.84651
   D144       0.35575  -0.00036   0.00428   0.00114   0.00551   0.36126
   D145      -0.78797  -0.00090   0.01270  -0.00831   0.00477  -0.78320
   D146       2.42124  -0.00046   0.00309   0.00027   0.00334   2.42458
   D147       2.92139  -0.00179   0.35999   0.04493   0.40448  -2.95731
   D148      -0.28821  -0.00216   0.36966   0.03629   0.40592   0.11772
   D149       2.87151   0.00009   0.01220   0.00046   0.01288   2.88440
   D150      -0.03851  -0.00057  -0.00760  -0.01185  -0.01922  -0.05774
   D151      -0.20282   0.00057   0.00253   0.00904   0.01136  -0.19147
   D152      -3.11285  -0.00009  -0.01726  -0.00327  -0.02075  -3.13360
   D153       2.22417  -0.00163  -0.37792  -0.03415  -0.41215   1.81202
   D154      -2.17231  -0.00167  -0.36631  -0.03419  -0.40037  -2.57268
   D155       0.21487  -0.00143  -0.37628  -0.03542  -0.41194  -0.19708
         Item               Value     Threshold  Converged?
 Maximum Force            0.010904     0.000450     NO 
 RMS     Force            0.000816     0.000300     NO 
 Maximum Displacement     0.066967     0.001800     NO 
 RMS     Displacement     0.016029     0.001200     NO 
 Predicted change in Energy=-1.463040D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.177254    0.819771    1.068286
      2          6           0       -4.689405    1.244580   -0.326611
      3          6           0       -4.843582    0.068198   -1.328297
      4          6           0       -3.536740   -0.653860   -1.625604
      5          8           0       -2.569502    0.108959   -2.138069
      6          8           0       -3.388871   -1.888282   -1.383794
      7          6           0       -1.244965    5.071512    1.610591
      8          6           0       -1.122649    4.566821    0.152109
      9          6           0       -0.321120    3.301464    0.053660
     10          6           0       -0.595090    2.061358   -0.497956
     11          7           0        0.961277    3.179387    0.611865
     12          6           0        1.421203    1.910039    0.395084
     13          7           0        0.497525    1.204569   -0.276634
     14          6           0        6.013685    1.120640    1.293581
     15          6           0        5.922347   -0.377091    0.880160
     16          6           0        4.748175   -0.647548   -0.020452
     17          6           0        3.422802   -0.940926    0.260520
     18          7           0        4.794352   -0.513611   -1.416283
     19          6           0        3.538732   -0.708640   -1.928781
     20          7           0        2.677519   -0.960908   -0.930200
     21          1           0       -4.828885    0.054685    1.511141
     22          1           0       -4.153216    1.678080    1.752442
     23          1           0       -3.160699    0.409739    1.006976
     24          1           0       -5.671446    1.725958   -0.222447
     25          1           0       -4.013196    1.992250   -0.762373
     26          1           0       -5.552966   -0.672459   -0.944563
     27          1           0       -5.235110    0.460833   -2.276347
     28          1           0       -1.705033    4.312413    2.254417
     29          1           0       -1.867312    5.972562    1.649918
     30          1           0       -0.268708    5.336179    2.039635
     31          1           0       -2.119208    4.373428   -0.258502
     32          1           0       -0.675240    5.352392   -0.473607
     33          1           0       -1.467236    1.727609   -1.041921
     34          1           0        1.457552    3.912011    1.102806
     35          1           0        2.385628    1.551470    0.714555
     36          1           0        6.116563    1.773862    0.418206
     37          1           0        5.119298    1.425865    1.850746
     38          1           0        6.884696    1.281715    1.938707
     39          1           0        5.828224   -0.995268    1.779949
     40          1           0        6.856350   -0.681490    0.389410
     41          1           0        2.968671   -1.140150    1.218173
     42          1           0        5.626888   -0.318656   -1.959804
     43          1           0        3.294773   -0.652005   -2.977560
     44          8           0       -0.367952   -0.764456   -2.650166
     45          1           0       -0.210450   -1.243036   -3.478602
     46          1           0       -1.573664   -0.379712   -2.447086
     47          6           0       -2.416484   -1.574722    3.443842
     48          1           0       -2.848991   -1.311767    2.474021
     49          1           0       -2.959648   -2.445410    3.835818
     50          1           0       -2.599397   -0.737890    4.129191
     51          6           0       -0.902471   -1.865736    3.341851
     52          1           0       -0.501432   -2.092944    4.338157
     53          1           0       -0.375367   -0.972422    2.978614
     54          6           0       -0.556482   -3.066185    2.407714
     55          1           0       -1.050907   -3.973413    2.776742
     56          1           0        0.525510   -3.241330    2.413299
     57          6           0       -0.987171   -2.773838    0.982747
     58          8           0       -0.308803   -1.967967    0.246379
     59          7           0       -2.127603   -3.304607    0.518864
     60          1           0       -2.548958   -2.935152   -0.360160
     61          1           0       -2.671778   -3.934876    1.094770
     62         30           0        0.613768   -0.736265   -0.986249
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1753943      0.1056797      0.0897590
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2950.6956998559 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19661 LenP2D=   73778.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.64D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000866    0.001053    0.000300 Ang=   0.16 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48272870     A.U. after   11 cycles
            NFock= 11  Conv=0.26D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19661 LenP2D=   73778.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000167083   -0.000240535    0.000035719
      3        6          -0.000197066    0.000297434   -0.000056641
      4        6          -0.000860123   -0.001562943    0.001096444
      5        8           0.002001812    0.000103754   -0.000849171
      6        8          -0.000364212    0.000300831   -0.000319258
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000001121   -0.000160721    0.000119866
      9        6          -0.000361207   -0.000024328    0.000142116
     10        6           0.000212999    0.000147006   -0.000263797
     11        7           0.000283656    0.000222757   -0.000094541
     12        6           0.000096075   -0.000001509   -0.000025731
     13        7          -0.000467317   -0.000272372   -0.000048999
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000196080    0.000482299   -0.000096487
     16        6          -0.000028871   -0.000187782    0.000274956
     17        6           0.000031967    0.000237436    0.000171925
     18        7           0.000121953    0.000147774   -0.000084351
     19        6          -0.000000233    0.000193242    0.000083654
     20        7           0.000070546   -0.000635835   -0.000254882
     21        1           0.000082923    0.000094888   -0.000136804
     22        1          -0.000036015    0.000034212    0.000034735
     23        1          -0.000060584    0.000000686   -0.000014272
     24        1           0.000018125    0.000067088   -0.000001898
     25        1          -0.000031898    0.000093395   -0.000034669
     26        1          -0.000082530    0.000016060   -0.000033725
     27        1          -0.000028133   -0.000091709   -0.000045712
     28        1           0.000089269    0.000065448   -0.000089353
     29        1          -0.000048301    0.000009095   -0.000007287
     30        1           0.000113954    0.000089746   -0.000008201
     31        1          -0.000002858    0.000060861   -0.000057032
     32        1           0.000078773    0.000037637   -0.000049706
     33        1          -0.000071938    0.000068151    0.000049594
     34        1          -0.000079756   -0.000003191    0.000082073
     35        1          -0.000035680    0.000017043    0.000019605
     36        1           0.000027905    0.000056307   -0.000061780
     37        1          -0.000006364    0.000033051    0.000007539
     38        1           0.000015118   -0.000002558    0.000030042
     39        1           0.000072854   -0.000047352    0.000007024
     40        1           0.000050889   -0.000061886   -0.000031023
     41        1          -0.000015998   -0.000070264   -0.000095587
     42        1           0.000002774   -0.000047869    0.000016163
     43        1          -0.000000589   -0.000067622   -0.000039776
     44        8          -0.001076789    0.000783331    0.000701872
     45        1           0.000078055   -0.000891078   -0.000719626
     46        1           0.000656965    0.001699661    0.000185471
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000003230    0.000005519    0.000023666
     49        1          -0.000020265   -0.000112650   -0.000009273
     50        1           0.000048107   -0.000085932   -0.000090515
     51        6          -0.000191605   -0.000039044   -0.000515451
     52        1          -0.000006609    0.000013144    0.000038394
     53        1          -0.000003652   -0.000002114    0.000082927
     54        6           0.000132249   -0.000302672    0.000009072
     55        1           0.000126931   -0.000003739   -0.000098827
     56        1          -0.000000446   -0.000073470    0.000150665
     57        6          -0.003498511    0.000279603   -0.005257409
     58        8           0.005878189    0.000639935    0.008583069
     59        7           0.000096507    0.000261958   -0.000902513
     60        1           0.000345965   -0.000400742    0.001123722
     61        1          -0.000072918    0.000005339    0.000060932
     62       30          -0.003059997   -0.000763394   -0.002988764
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008583069 RMS     0.001008173

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011035516 RMS     0.000715367
 Search for a local minimum.
 Step number  56 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   54   55   56
 DE= -1.42D-04 DEPred=-1.46D-04 R= 9.67D-01
 TightC=F SS=  1.41D+00  RLast= 9.32D-01 DXNew= 4.2426D+00 2.7952D+00
 Trust test= 9.67D-01 RLast= 9.32D-01 DXMaxT set to 2.80D+00
 ITU=  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1
 ITU=  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00020   0.00058   0.00237   0.00251   0.00262
     Eigenvalues ---    0.00298   0.00320   0.00356   0.00471   0.00570
     Eigenvalues ---    0.00624   0.00843   0.01025   0.01178   0.01388
     Eigenvalues ---    0.01655   0.01722   0.01757   0.01941   0.02044
     Eigenvalues ---    0.02304   0.02323   0.02354   0.02378   0.02508
     Eigenvalues ---    0.02599   0.02673   0.02725   0.02895   0.02930
     Eigenvalues ---    0.03139   0.03276   0.03507   0.03718   0.03846
     Eigenvalues ---    0.04040   0.04305   0.04461   0.04519   0.04634
     Eigenvalues ---    0.04743   0.04956   0.05027   0.05309   0.05324
     Eigenvalues ---    0.05366   0.05400   0.05457   0.05468   0.05508
     Eigenvalues ---    0.05555   0.05583   0.05614   0.05631   0.05774
     Eigenvalues ---    0.06518   0.07168   0.08368   0.08545   0.08600
     Eigenvalues ---    0.08788   0.08997   0.09293   0.09415   0.09477
     Eigenvalues ---    0.09915   0.11910   0.12084   0.12474   0.12505
     Eigenvalues ---    0.12786   0.12909   0.12934   0.13948   0.14235
     Eigenvalues ---    0.15155   0.15535   0.15706   0.15812   0.15957
     Eigenvalues ---    0.15981   0.15989   0.15995   0.16000   0.16000
     Eigenvalues ---    0.16005   0.16008   0.16020   0.16032   0.16041
     Eigenvalues ---    0.16074   0.16081   0.16117   0.16228   0.16303
     Eigenvalues ---    0.16646   0.17062   0.17385   0.19196   0.19615
     Eigenvalues ---    0.19806   0.21599   0.22067   0.22455   0.22755
     Eigenvalues ---    0.22792   0.23303   0.23788   0.23925   0.24134
     Eigenvalues ---    0.24230   0.25504   0.25633   0.27464   0.27787
     Eigenvalues ---    0.28358   0.28630   0.28701   0.29118   0.29651
     Eigenvalues ---    0.29932   0.31130   0.32499   0.32654   0.33662
     Eigenvalues ---    0.36634   0.36876   0.37006   0.37077   0.37120
     Eigenvalues ---    0.37184   0.37203   0.37212   0.37221   0.37226
     Eigenvalues ---    0.37227   0.37228   0.37229   0.37230   0.37231
     Eigenvalues ---    0.37232   0.37233   0.37236   0.37240   0.37244
     Eigenvalues ---    0.37254   0.37260   0.37268   0.37290   0.37316
     Eigenvalues ---    0.37516   0.37848   0.38594   0.41362   0.43194
     Eigenvalues ---    0.43850   0.44106   0.46386   0.47332   0.47428
     Eigenvalues ---    0.47697   0.47699   0.48545   0.50564   0.51116
     Eigenvalues ---    0.58445   0.59578   0.59860   0.61066   0.64196
     Eigenvalues ---    0.67753   0.76403   1.42490  10.314941000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    56   55   54   53   52
 RFO step:  Lambda=-7.63630391D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.92534    0.22698   -0.43619    0.21352    0.07035
 Iteration  1 RMS(Cart)=  0.01098355 RMS(Int)=  0.00054126
 Iteration  2 RMS(Cart)=  0.00056999 RMS(Int)=  0.00007913
 Iteration  3 RMS(Cart)=  0.00000687 RMS(Int)=  0.00007906
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00007906
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440  -0.00003   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00013   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735   0.00016   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00024   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114   0.00014   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690  -0.00009   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00052   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00053   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561  -0.00004   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00073   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00039   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750  -0.00028   0.00000   0.00000   0.00000   6.28750
    R1        2.92053  -0.00025   0.00016  -0.00022  -0.00002   2.92051
    R2        2.07535  -0.00016   0.00015   0.00030   0.00039   2.07573
    R3        2.07469   0.00005   0.00004   0.00031   0.00037   2.07507
    R4        2.07463  -0.00006  -0.00004   0.00036   0.00034   2.07497
    R5        2.93426  -0.00024  -0.00026  -0.00076  -0.00104   2.93322
    R6        2.07610   0.00002   0.00010   0.00006   0.00017   2.07627
    R7        2.07539   0.00005   0.00011  -0.00006   0.00005   2.07544
    R8        2.87685   0.00015   0.00050   0.00025   0.00076   2.87762
    R9        2.06927   0.00004  -0.00002   0.00026   0.00024   2.06951
   R10        2.07548   0.00001   0.00023   0.00031   0.00054   2.07602
   R11        2.52125   0.00167  -0.00057   0.00002  -0.00049   2.52076
   R12        2.39342  -0.00043   0.00007   0.00004   0.00004   2.39346
   R13        2.17605  -0.00118   0.00371  -0.01074  -0.00695   2.16909
   R14        7.29614   0.00012  -0.02633  -0.00708  -0.03342   7.26272
   R15        2.92562   0.00001   0.00057  -0.00057   0.00002   2.92564
   R16        2.07217  -0.00014  -0.00025   0.00014  -0.00015   2.07201
   R17        2.07074   0.00003   0.00007   0.00012   0.00022   2.07096
   R18        2.07630   0.00011   0.00004   0.00000   0.00005   2.07635
   R19        2.83665  -0.00003  -0.00023  -0.00019  -0.00044   2.83620
   R20        2.06934   0.00002  -0.00008   0.00000  -0.00009   2.06926
   R21        2.07768   0.00009   0.00002   0.00021   0.00023   2.07792
   R22        2.61657  -0.00006  -0.00018  -0.00014  -0.00033   2.61624
   R23        2.65306   0.00015  -0.00001   0.00022   0.00021   2.65326
   R24        2.65698   0.00013  -0.00005   0.00013   0.00007   2.65705
   R25        2.04224   0.00001  -0.00013   0.00021   0.00008   2.04232
   R26        2.58400   0.00022   0.00006   0.00044   0.00050   2.58450
   R27        1.91231   0.00001   0.00002   0.00007   0.00009   1.91241
   R28        2.53679   0.00018  -0.00002   0.00006   0.00004   2.53683
   R29        2.03595  -0.00003   0.00003  -0.00002   0.00001   2.03596
   R30        3.91128   0.00009  -0.00144  -0.00071  -0.00218   3.90910
   R31        2.94122  -0.00044  -0.00006  -0.00041  -0.00052   2.94070
   R32        2.07316   0.00009  -0.00003   0.00027   0.00028   2.07344
   R33        2.07313   0.00002   0.00005   0.00002   0.00003   2.07316
   R34        2.07077   0.00003  -0.00003   0.00019   0.00019   2.07096
   R35        2.84272  -0.00048   0.00012  -0.00002   0.00008   2.84280
   R36        2.07063   0.00002   0.00008  -0.00011  -0.00004   2.07059
   R37        2.07514   0.00007   0.00007   0.00023   0.00030   2.07543
   R38        2.61959  -0.00068   0.00034  -0.00009   0.00018   2.61978
   R39        2.65129   0.00031  -0.00026  -0.00011  -0.00034   2.65095
   R40        2.65482  -0.00034   0.00016   0.00036   0.00049   2.65531
   R41        2.03795  -0.00006  -0.00002   0.00003   0.00001   2.03796
   R42        2.58918   0.00031   0.00003   0.00041   0.00047   2.58966
   R43        1.91464  -0.00001   0.00003   0.00004   0.00006   1.91470
   R44        2.53709  -0.00001   0.00009  -0.00015  -0.00006   2.53703
   R45        2.03763   0.00003  -0.00002   0.00005   0.00003   2.03766
   R46        3.92439  -0.00030  -0.00002   0.00151   0.00146   3.92585
   R47        1.83231   0.00100  -0.00071   0.00249   0.00175   1.83406
   R48        2.42225  -0.00110  -0.00507   0.00501   0.00003   2.42228
   R49        3.65123   0.00017   0.00188   0.00014   0.00203   3.65326
   R50        2.06729  -0.00002   0.00000   0.00013   0.00008   2.06737
   R51        2.07592   0.00010   0.00010   0.00014   0.00039   2.07631
   R52        2.07306  -0.00013  -0.00006   0.00007  -0.00003   2.07303
   R53        2.91981  -0.00071   0.00055  -0.00036   0.00008   2.91989
   R54        2.07447   0.00003   0.00009  -0.00014  -0.00005   2.07442
   R55        2.07680  -0.00003   0.00007   0.00005   0.00012   2.07692
   R56        2.94785  -0.00013  -0.00029  -0.00048  -0.00074   2.94711
   R57        2.07328  -0.00009  -0.00001   0.00015   0.00015   2.07343
   R58        2.07131   0.00003   0.00015   0.00034   0.00049   2.07180
   R59        2.86684   0.00005  -0.00018  -0.00032  -0.00056   2.86628
   R60        2.42876  -0.00110  -0.00041  -0.00072  -0.00127   2.42748
   R61        2.53356  -0.00038  -0.00020   0.00020   0.00000   2.53357
   R62        3.72597  -0.00039   0.00047  -0.00278  -0.00245   3.72352
   R63        1.96996  -0.00124  -0.00060  -0.00067  -0.00127   1.96869
   R64        1.91323   0.00007  -0.00007   0.00004  -0.00003   1.91320
    A1        1.93780  -0.00013   0.00000  -0.00044  -0.00042   1.93738
    A2        1.93350   0.00003   0.00003   0.00014   0.00014   1.93365
    A3        1.93811   0.00001   0.00001   0.00072   0.00070   1.93881
    A4        1.88214   0.00004  -0.00001  -0.00053  -0.00052   1.88162
    A5        1.88782   0.00003  -0.00007  -0.00002  -0.00006   1.88776
    A6        1.88233   0.00002   0.00005   0.00012   0.00013   1.88246
    A7        1.98986  -0.00029   0.00004  -0.00079  -0.00083   1.98903
    A8        1.90825   0.00009  -0.00023  -0.00027  -0.00050   1.90775
    A9        1.91900   0.00009   0.00017   0.00030   0.00053   1.91952
   A10        1.88007   0.00010   0.00035   0.00056   0.00093   1.88100
   A11        1.89752   0.00010  -0.00021   0.00010  -0.00009   1.89744
   A12        1.86471  -0.00009  -0.00013   0.00015   0.00001   1.86472
   A13        1.98241  -0.00039   0.00045  -0.00110  -0.00060   1.98181
   A14        1.92911   0.00013   0.00010   0.00069   0.00073   1.92984
   A15        1.89801   0.00013  -0.00009   0.00115   0.00110   1.89911
   A16        1.87942   0.00015  -0.00017   0.00044   0.00027   1.87969
   A17        1.88284   0.00009  -0.00021  -0.00077  -0.00101   1.88182
   A18        1.88953  -0.00010  -0.00012  -0.00044  -0.00055   1.88897
   A19        2.01104  -0.00054  -0.00011  -0.00154  -0.00159   2.00945
   A20        2.12375   0.00031   0.00012   0.00154   0.00151   2.12527
   A21        2.14831   0.00024  -0.00003   0.00008   0.00013   2.14843
   A22        2.07990   0.00041   0.00022  -0.00259  -0.00220   2.07770
   A23        1.39960  -0.00042   0.00395   0.00220   0.00637   1.40598
   A24        1.93971  -0.00003  -0.00020   0.00010  -0.00008   1.93963
   A25        1.92489   0.00000   0.00010  -0.00014  -0.00006   1.92482
   A26        1.95648  -0.00005   0.00010  -0.00034  -0.00025   1.95623
   A27        1.88586   0.00002   0.00005   0.00005   0.00010   1.88596
   A28        1.88628   0.00006   0.00018   0.00047   0.00068   1.88696
   A29        1.86769   0.00001  -0.00023  -0.00013  -0.00038   1.86730
   A30        1.95926   0.00012  -0.00048  -0.00030  -0.00087   1.95840
   A31        1.91656  -0.00004  -0.00002  -0.00011  -0.00012   1.91645
   A32        1.91279   0.00000   0.00034  -0.00004   0.00035   1.91314
   A33        1.88859  -0.00003   0.00009   0.00045   0.00057   1.88916
   A34        1.92590  -0.00005   0.00008  -0.00025  -0.00016   1.92574
   A35        1.85784   0.00000   0.00001   0.00028   0.00028   1.85812
   A36        2.31237  -0.00013   0.00011   0.00009   0.00020   2.31257
   A37        2.13526   0.00014  -0.00019  -0.00019  -0.00039   2.13487
   A38        1.83512  -0.00001   0.00000   0.00021   0.00022   1.83534
   A39        1.90636   0.00014   0.00005   0.00004   0.00007   1.90643
   A40        2.26113  -0.00017   0.00009  -0.00082  -0.00074   2.26040
   A41        2.11551   0.00003  -0.00014   0.00091   0.00077   2.11627
   A42        1.90172  -0.00005   0.00000  -0.00033  -0.00034   1.90138
   A43        2.18695  -0.00001   0.00002   0.00000   0.00003   2.18698
   A44        2.19447   0.00006   0.00000   0.00028   0.00028   2.19475
   A45        1.91318   0.00003  -0.00006   0.00014   0.00007   1.91325
   A46        2.16884  -0.00003   0.00015  -0.00002   0.00014   2.16898
   A47        2.20112   0.00000  -0.00008  -0.00012  -0.00020   2.20091
   A48        1.86840  -0.00012   0.00001  -0.00007  -0.00005   1.86834
   A49        2.16650  -0.00017   0.00044  -0.00247  -0.00203   2.16447
   A50        2.24683   0.00029  -0.00038   0.00260   0.00221   2.24904
   A51        1.94607   0.00000  -0.00032   0.00002  -0.00030   1.94577
   A52        1.93349   0.00004   0.00010   0.00027   0.00040   1.93389
   A53        1.92247  -0.00002  -0.00004  -0.00033  -0.00037   1.92211
   A54        1.89234  -0.00002   0.00009  -0.00016  -0.00007   1.89227
   A55        1.88356   0.00000   0.00022   0.00002   0.00020   1.88376
   A56        1.88402  -0.00001  -0.00004   0.00019   0.00016   1.88418
   A57        1.95826  -0.00047   0.00041   0.00067   0.00105   1.95931
   A58        1.90690  -0.00005   0.00008   0.00019   0.00024   1.90714
   A59        1.91298   0.00035  -0.00043  -0.00061  -0.00099   1.91198
   A60        1.89986   0.00017   0.00028  -0.00009   0.00019   1.90005
   A61        1.92463   0.00011  -0.00026  -0.00012  -0.00037   1.92426
   A62        1.85841  -0.00010  -0.00010  -0.00005  -0.00016   1.85824
   A63        2.29559  -0.00068   0.00007   0.00057   0.00055   2.29614
   A64        2.15649   0.00061  -0.00010  -0.00057  -0.00058   2.15591
   A65        1.82691   0.00007   0.00010  -0.00024  -0.00014   1.82677
   A66        1.91604   0.00012  -0.00009   0.00018   0.00012   1.91616
   A67        2.24171   0.00001   0.00004   0.00015   0.00018   2.24189
   A68        2.12541  -0.00013   0.00005  -0.00034  -0.00030   2.12511
   A69        1.90539  -0.00012  -0.00005   0.00032   0.00026   1.90565
   A70        2.18845   0.00004   0.00008   0.00007   0.00015   2.18860
   A71        2.18923   0.00007   0.00000  -0.00042  -0.00042   2.18881
   A72        1.91387  -0.00032   0.00019  -0.00026  -0.00011   1.91377
   A73        2.16964   0.00017  -0.00008   0.00017   0.00011   2.16974
   A74        2.19960   0.00015  -0.00010   0.00007  -0.00001   2.19960
   A75        1.86234   0.00025  -0.00014  -0.00001  -0.00013   1.86221
   A76        2.15140  -0.00132  -0.00050  -0.00172  -0.00231   2.14909
   A77        2.21064   0.00101   0.00089  -0.00077   0.00022   2.21086
   A78        2.02229  -0.00014  -0.00064   0.00513   0.00439   2.02669
   A79        2.29222  -0.00081  -0.00216  -0.00247  -0.00423   2.28799
   A80        1.91465   0.00106  -0.00159  -0.00064  -0.00180   1.91285
   A81        1.03002   0.00062   0.00877  -0.00577   0.00301   1.03303
   A82        2.95896   0.00100   0.00326   0.00529   0.00882   2.96777
   A83        1.88742   0.00001  -0.00027   0.00008  -0.00026   1.88716
   A84        1.88028  -0.00001   0.00011  -0.00013   0.00004   1.88031
   A85        1.95428   0.00002   0.00016  -0.00060  -0.00038   1.95391
   A86        1.87470   0.00005   0.00002   0.00048   0.00042   1.87512
   A87        1.93775  -0.00006   0.00015   0.00004   0.00014   1.93788
   A88        1.92655  -0.00001  -0.00016   0.00017   0.00007   1.92661
   A89        1.91458  -0.00018   0.00016   0.00018   0.00038   1.91496
   A90        1.91633  -0.00026   0.00007  -0.00071  -0.00077   1.91556
   A91        1.98428   0.00072   0.00014  -0.00022   0.00006   1.98435
   A92        1.86815   0.00009  -0.00001  -0.00019  -0.00019   1.86796
   A93        1.87883  -0.00022  -0.00001   0.00077   0.00073   1.87955
   A94        1.89782  -0.00017  -0.00037   0.00019  -0.00021   1.89761
   A95        1.91237   0.00048  -0.00006   0.00045   0.00055   1.91293
   A96        1.91650  -0.00054   0.00001   0.00054   0.00048   1.91698
   A97        1.92966   0.00016  -0.00022  -0.00141  -0.00182   1.92784
   A98        1.88705  -0.00004  -0.00003  -0.00058  -0.00064   1.88641
   A99        1.92554  -0.00020   0.00026  -0.00081  -0.00055   1.92499
   A100       1.89212   0.00013   0.00005   0.00185   0.00202   1.89414
   A101       2.10499  -0.00131   0.00007   0.00094   0.00077   2.10576
   A102       2.08311   0.00046   0.00002   0.00014   0.00028   2.08339
   A103       2.09320   0.00086  -0.00022  -0.00088  -0.00099   2.09220
   A104       3.06207  -0.01104   0.00091  -0.00258  -0.00127   3.06080
   A105       2.08894  -0.00004  -0.00069  -0.00203  -0.00269   2.08624
   A106       2.10231   0.00000  -0.00063   0.00093   0.00033   2.10263
   A107       2.07491   0.00002  -0.00015   0.00177   0.00165   2.07656
   A108       1.71934   0.00092   0.00109   0.00115   0.00227   1.72161
   A109       1.85501  -0.00091   0.00027  -0.00281  -0.00251   1.85250
   A110       1.92321  -0.00033   0.00168  -0.00203  -0.00060   1.92261
   A111       2.12539  -0.00012  -0.00125  -0.00243  -0.00366   2.12173
   A112       1.96118  -0.00190  -0.00082  -0.00035  -0.00112   1.96005
   A113       1.86661   0.00214  -0.00042   0.00546   0.00515   1.87175
    D1       -0.98332   0.00002   0.00138  -0.00110   0.00029  -0.98303
    D2        1.12197   0.00001   0.00170  -0.00111   0.00057   1.12254
    D3       -3.11919   0.00002   0.00150  -0.00091   0.00059  -3.11859
    D4       -3.07417   0.00003   0.00138  -0.00023   0.00112  -3.07304
    D5       -0.96887   0.00003   0.00169  -0.00024   0.00140  -0.96747
    D6        1.07315   0.00003   0.00150  -0.00004   0.00143   1.07458
    D7        1.11774  -0.00002   0.00130  -0.00095   0.00040   1.11814
    D8       -3.06015  -0.00002   0.00161  -0.00096   0.00067  -3.05947
    D9       -1.01812  -0.00002   0.00142  -0.00076   0.00070  -1.01742
   D10       -1.07078  -0.00001   0.00033  -0.00648  -0.00619  -1.07697
   D11        1.04381   0.00001   0.00050  -0.00618  -0.00572   1.03809
   D12        3.11579   0.00005   0.00036  -0.00560  -0.00529   3.11050
   D13        3.09144   0.00000   0.00034  -0.00603  -0.00569   3.08575
   D14       -1.07716   0.00001   0.00051  -0.00573  -0.00522  -1.08238
   D15        0.99483   0.00005   0.00037  -0.00515  -0.00479   0.99004
   D16        1.07682  -0.00001   0.00042  -0.00656  -0.00615   1.07067
   D17       -3.09178   0.00001   0.00059  -0.00625  -0.00568  -3.09746
   D18       -1.01979   0.00004   0.00045  -0.00568  -0.00525  -1.02504
   D19       -1.02855   0.00001   0.00233  -0.00785  -0.00559  -1.03414
   D20        2.09968   0.00014   0.00033  -0.00148  -0.00124   2.09844
   D21        3.11244  -0.00001   0.00202  -0.00832  -0.00632   3.10612
   D22       -0.04251   0.00012   0.00002  -0.00195  -0.00197  -0.04449
   D23        1.07664  -0.00002   0.00236  -0.00763  -0.00529   1.07135
   D24       -2.07832   0.00011   0.00036  -0.00127  -0.00094  -2.07926
   D25       -3.07861  -0.00009   0.00055  -0.00532  -0.00473  -3.08335
   D26        0.07655  -0.00021   0.00259  -0.01179  -0.00916   0.06739
   D27        2.94784  -0.00052   0.00024  -0.00063  -0.00045   2.94738
   D28       -0.20818  -0.00039  -0.00193   0.00623   0.00423  -0.20395
   D29       -2.18873  -0.00030   0.03018   0.01182   0.04180  -2.14693
   D30        1.04417  -0.00003  -0.00808  -0.00062  -0.00909   1.03508
   D31       -1.01207   0.00003   0.00189   0.00835   0.01024  -1.00183
   D32        1.08961   0.00004   0.00168   0.00866   0.01031   1.09993
   D33        3.12457   0.00001   0.00188   0.00891   0.01079   3.13536
   D34       -3.10315   0.00003   0.00189   0.00832   0.01021  -3.09295
   D35       -1.00147   0.00004   0.00169   0.00862   0.01028  -0.99119
   D36        1.03349   0.00001   0.00188   0.00888   0.01075   1.04424
   D37        1.10090   0.00005   0.00206   0.00879   0.01089   1.11180
   D38       -3.08059   0.00005   0.00185   0.00910   0.01097  -3.06963
   D39       -1.04564   0.00003   0.00205   0.00935   0.01144  -1.03420
   D40        2.18947  -0.00002  -0.00883   0.00472  -0.00415   2.18532
   D41       -0.91521  -0.00006  -0.00636   0.00045  -0.00593  -0.92114
   D42        0.07166  -0.00002  -0.00857   0.00474  -0.00384   0.06782
   D43       -3.03302  -0.00006  -0.00610   0.00047  -0.00562  -3.03864
   D44       -1.95457   0.00003  -0.00867   0.00428  -0.00442  -1.95899
   D45        1.22393  -0.00001  -0.00621   0.00001  -0.00620   1.21773
   D46       -3.10748   0.00008   0.00178   0.00196   0.00379  -3.10369
   D47        0.05518  -0.00006   0.00170  -0.00490  -0.00320   0.05198
   D48        0.00181   0.00011  -0.00039   0.00569   0.00534   0.00715
   D49       -3.11872  -0.00002  -0.00046  -0.00117  -0.00165  -3.12037
   D50        3.11239  -0.00005  -0.00045  -0.00250  -0.00299   3.10940
   D51       -0.01916   0.00004  -0.00176   0.00154  -0.00024  -0.01940
   D52       -0.00101  -0.00007   0.00143  -0.00576  -0.00436  -0.00537
   D53       -3.13256   0.00002   0.00012  -0.00172  -0.00160  -3.13416
   D54       -0.00197  -0.00011  -0.00080  -0.00361  -0.00444  -0.00641
   D55       -3.08986  -0.00012  -0.00215  -0.00480  -0.00701  -3.09687
   D56        3.12063   0.00001  -0.00072   0.00256   0.00184   3.12248
   D57        0.03274   0.00000  -0.00208   0.00137  -0.00072   0.03202
   D58       -0.00019   0.00001  -0.00200   0.00373   0.00173   0.00153
   D59        3.13229   0.00007  -0.00099   0.00270   0.00174   3.13403
   D60        3.13130  -0.00009  -0.00068  -0.00034  -0.00104   3.13026
   D61       -0.01940  -0.00002   0.00032  -0.00136  -0.00103  -0.02043
   D62        0.00131   0.00006   0.00171  -0.00011   0.00162   0.00293
   D63        3.08591   0.00006   0.00316   0.00094   0.00417   3.09009
   D64       -3.13097   0.00000   0.00068   0.00094   0.00162  -3.12935
   D65       -0.04637  -0.00001   0.00213   0.00199   0.00417  -0.04220
   D66        2.75878   0.00056   0.00519  -0.00595  -0.00066   2.75812
   D67        0.54645   0.00062   0.00597  -0.00264   0.00336   0.54981
   D68       -1.46996  -0.00124   0.00551  -0.00652  -0.00102  -1.47099
   D69       -0.31698   0.00056   0.00352  -0.00727  -0.00369  -0.32067
   D70       -2.52931   0.00063   0.00430  -0.00396   0.00032  -2.52898
   D71        1.73746  -0.00124   0.00384  -0.00783  -0.00406   1.73341
   D72       -1.04017  -0.00008   0.00159   0.00162   0.00317  -1.03700
   D73        3.13438   0.00005   0.00091   0.00118   0.00208   3.13646
   D74        1.10419  -0.00001   0.00123   0.00149   0.00270   1.10689
   D75        1.06907  -0.00007   0.00155   0.00162   0.00315   1.07222
   D76       -1.03957   0.00006   0.00088   0.00117   0.00206  -1.03751
   D77       -3.06976   0.00000   0.00120   0.00148   0.00268  -3.06708
   D78       -3.13089  -0.00007   0.00155   0.00181   0.00337  -3.12753
   D79        1.04365   0.00006   0.00087   0.00137   0.00227   1.04593
   D80       -0.98653   0.00000   0.00119   0.00167   0.00290  -0.98364
   D81       -1.50645   0.00038   0.01079  -0.01342  -0.00258  -1.50902
   D82        1.52101   0.00030   0.01179  -0.01671  -0.00486   1.51616
   D83        0.60625   0.00013   0.01136  -0.01283  -0.00147   0.60479
   D84       -2.64947   0.00005   0.01235  -0.01611  -0.00375  -2.65322
   D85        2.63897   0.00018   0.01124  -0.01302  -0.00176   2.63721
   D86       -0.61675   0.00010   0.01224  -0.01630  -0.00404  -0.62079
   D87        3.02516  -0.00012   0.00061  -0.00242  -0.00180   3.02336
   D88       -0.12348  -0.00006   0.00016  -0.00253  -0.00237  -0.12585
   D89       -0.01818  -0.00009  -0.00024   0.00044   0.00020  -0.01798
   D90        3.11638  -0.00003  -0.00069   0.00033  -0.00038   3.11600
   D91       -3.04323   0.00013   0.00048   0.00107   0.00154  -3.04169
   D92        0.11436   0.00010  -0.00087   0.00271   0.00184   0.11620
   D93        0.01011   0.00001   0.00125  -0.00142  -0.00017   0.00994
   D94       -3.11548  -0.00002  -0.00010   0.00023   0.00013  -3.11535
   D95        0.01979   0.00013  -0.00087   0.00071  -0.00016   0.01963
   D96       -2.78080   0.00001  -0.00189   0.00776   0.00583  -2.77497
   D97       -3.11531   0.00008  -0.00045   0.00081   0.00037  -3.11494
   D98        0.36728  -0.00004  -0.00147   0.00786   0.00636   0.37364
   D99        0.00192   0.00007  -0.00187   0.00194   0.00008   0.00200
   D100       3.13119  -0.00012  -0.00098   0.00056  -0.00043   3.13076
   D101       3.12750   0.00010  -0.00051   0.00030  -0.00021   3.12729
   D102      -0.02642  -0.00009   0.00037  -0.00108  -0.00072  -0.02714
   D103      -0.01307  -0.00012   0.00166  -0.00161   0.00005  -0.01302
   D104       2.77247  -0.00059   0.00239  -0.00921  -0.00686   2.76561
   D105       3.14111   0.00008   0.00076  -0.00020   0.00057  -3.14151
   D106      -0.35654  -0.00040   0.00149  -0.00780  -0.00634  -0.36288
   D107       1.12666   0.00016  -0.00536   0.00049  -0.00493   1.12173
   D108       3.13775  -0.00034  -0.00478  -0.00330  -0.00805   3.12970
   D109      -0.89860   0.00074  -0.00754   0.00234  -0.00504  -0.90363
   D110      -1.60417   0.00031  -0.00632   0.00890   0.00251  -1.60167
   D111       0.40691  -0.00019  -0.00574   0.00511  -0.00061   0.40630
   D112       2.65375   0.00090  -0.00850   0.01075   0.00240   2.65616
   D113      -0.70893  -0.00005  -0.00057  -0.00671  -0.00765  -0.71658
   D114       2.04418   0.00060  -0.01359   0.00045  -0.01332   2.03086
   D115      -2.73605  -0.00006  -0.04440   0.00301  -0.04156  -2.77761
   D116       0.71244  -0.00022  -0.03431  -0.00192  -0.03619   0.67625
   D117       2.50529   0.00032   0.01350  -0.00735   0.00613   2.51142
   D118       0.56375  -0.00011   0.01258  -0.00531   0.00714   0.57089
   D119      -1.72353   0.00054   0.01536  -0.00842   0.00670  -1.71683
   D120      -1.00673   0.00076   0.00131   0.00049   0.00185  -1.00489
   D121      -2.94828   0.00033   0.00039   0.00253   0.00285  -2.94542
   D122       1.04763   0.00098   0.00317  -0.00058   0.00242   1.05005
   D123       3.10977  -0.00008   0.00210   0.00372   0.00586   3.11563
   D124       1.06141   0.00008   0.00198   0.00426   0.00631   1.06772
   D125      -1.06890  -0.00001   0.00230   0.00470   0.00711  -1.06178
   D126      -1.06189  -0.00009   0.00196   0.00343   0.00537  -1.05652
   D127      -3.11025   0.00006   0.00184   0.00397   0.00582  -3.10443
   D128       1.04263  -0.00002   0.00217   0.00440   0.00662   1.04925
   D129       1.01506  -0.00008   0.00197   0.00417   0.00602   1.02109
   D130      -1.03329   0.00008   0.00185   0.00471   0.00647  -1.02682
   D131       3.11959  -0.00001   0.00218   0.00514   0.00727   3.12686
   D132      -1.03211  -0.00014  -0.00396   0.00106  -0.00300  -1.03511
   D133      -3.10228  -0.00005  -0.00389   0.00118  -0.00285  -3.10513
   D134       1.09385   0.00002  -0.00382  -0.00057  -0.00451   1.08935
   D135       1.09240  -0.00006  -0.00366   0.00170  -0.00196   1.09044
   D136      -0.97777   0.00002  -0.00360   0.00182  -0.00181  -0.97958
   D137      -3.06482   0.00010  -0.00353   0.00007  -0.00346  -3.06828
   D138       3.11056  -0.00017  -0.00387   0.00199  -0.00190   3.10866
   D139       1.04038  -0.00008  -0.00380   0.00210  -0.00175   1.03864
   D140      -1.04667   0.00000  -0.00374   0.00035  -0.00341  -1.05007
   D141       1.31848  -0.00066  -0.00716  -0.00008  -0.00748   1.31100
   D142      -1.75693  -0.00086  -0.00490  -0.00349  -0.00852  -1.76545
   D143      -2.84651  -0.00008  -0.00721  -0.00099  -0.00836  -2.85487
   D144       0.36126  -0.00029  -0.00496  -0.00440  -0.00939   0.35187
   D145      -0.78320  -0.00017  -0.00707  -0.00105  -0.00824  -0.79144
   D146       2.42458  -0.00037  -0.00481  -0.00446  -0.00927   2.41530
   D147      -2.95731  -0.00149  -0.12642  -0.05595  -0.18234  -3.13965
   D148       0.11772  -0.00130  -0.12869  -0.05249  -0.18125  -0.06353
   D149       2.88440   0.00000  -0.00277   0.00819   0.00536   2.88976
   D150      -0.05774   0.00011   0.00514   0.00417   0.00926  -0.04847
   D151      -0.19147  -0.00012  -0.00054   0.00474   0.00426  -0.18721
   D152      -3.13360  -0.00001   0.00738   0.00072   0.00816  -3.12544
   D153       1.81202  -0.00088   0.13121   0.05105   0.18226   1.99428
   D154      -2.57268  -0.00096   0.13303   0.05111   0.18406  -2.38862
   D155      -0.19708  -0.00082   0.13032   0.05240   0.18270  -0.01438
         Item               Value     Threshold  Converged?
 Maximum Force            0.010954     0.000450     NO 
 RMS     Force            0.000725     0.000300     NO 
 Maximum Displacement     0.042576     0.001800     NO 
 RMS     Displacement     0.010894     0.001200     NO 
 Predicted change in Energy=-5.735049D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.180412    0.802792    1.075202
      2          6           0       -4.685414    1.239696   -0.318553
      3          6           0       -4.836434    0.071278   -1.329148
      4          6           0       -3.526919   -0.644635   -1.631579
      5          8           0       -2.565485    0.125260   -2.143707
      6          8           0       -3.373139   -1.880083   -1.398761
      7          6           0       -1.257246    5.059595    1.626963
      8          6           0       -1.126732    4.567738    0.164803
      9          6           0       -0.322853    3.304594    0.060821
     10          6           0       -0.593146    2.067248   -0.498311
     11          7           0        0.959512    3.182804    0.619441
     12          6           0        1.420563    1.914000    0.400220
     13          7           0        0.498594    1.209758   -0.275164
     14          6           0        6.010103    1.126624    1.287464
     15          6           0        5.917198   -0.372696    0.881254
     16          6           0        4.743994   -0.647447   -0.019392
     17          6           0        3.418456   -0.941296    0.260791
     18          7           0        4.791167   -0.515471   -1.415195
     19          6           0        3.536012   -0.712232   -1.928840
     20          7           0        2.674056   -0.963697   -0.930742
     21          1           0       -4.835562    0.034913    1.508435
     22          1           0       -4.159154    1.655339    1.766930
     23          1           0       -3.163943    0.391744    1.016081
     24          1           0       -5.667068    1.722077   -0.214446
     25          1           0       -4.006121    1.989541   -0.745761
     26          1           0       -5.544236   -0.674523   -0.952150
     27          1           0       -5.228149    0.469509   -2.275116
     28          1           0       -1.710000    4.290433    2.263854
     29          1           0       -1.889655    5.953482    1.672097
     30          1           0       -0.284684    5.332240    2.059456
     31          1           0       -2.120909    4.376639   -0.252480
     32          1           0       -0.676705    5.358984   -0.452039
     33          1           0       -1.464948    1.734790   -1.043704
     34          1           0        1.453914    3.914341    1.113981
     35          1           0        2.384502    1.554925    0.720607
     36          1           0        6.111584    1.775544    0.408550
     37          1           0        5.117119    1.435314    1.845002
     38          1           0        6.882756    1.289900    1.929983
     39          1           0        5.822393   -0.986687    1.783809
     40          1           0        6.851662   -0.679628    0.392613
     41          1           0        2.963455   -1.139816    1.218186
     42          1           0        5.623964   -0.320847   -1.958498
     43          1           0        3.292925   -0.656878   -2.977906
     44          8           0       -0.366627   -0.749082   -2.653028
     45          1           0       -0.207804   -1.231811   -3.479888
     46          1           0       -1.570039   -0.356676   -2.450872
     47          6           0       -2.410818   -1.595117    3.440734
     48          1           0       -2.841517   -1.329831    2.470696
     49          1           0       -2.956398   -2.465572    3.830437
     50          1           0       -2.592757   -0.758890    4.127053
     51          6           0       -0.897256   -1.889026    3.339729
     52          1           0       -0.498451   -2.124496    4.334986
     53          1           0       -0.367913   -0.993749    2.984479
     54          6           0       -0.552066   -3.082027    2.396453
     55          1           0       -1.046864   -3.992193    2.757904
     56          1           0        0.529991   -3.258425    2.400480
     57          6           0       -0.985299   -2.776703    0.975299
     58          8           0       -0.313856   -1.958451    0.247462
     59          7           0       -2.121533   -3.310933    0.505126
     60          1           0       -2.540835   -2.936093   -0.371800
     61          1           0       -2.665137   -3.945941    1.076319
     62         30           0        0.610483   -0.730011   -0.985024
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1752522      0.1058434      0.0898625
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2951.2704239034 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19664 LenP2D=   73787.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.64D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.001802    0.000082   -0.000416 Ang=  -0.21 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48279816     A.U. after    9 cycles
            NFock=  9  Conv=0.87D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19664 LenP2D=   73787.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000078407   -0.000109567    0.000173240
      3        6          -0.000179278   -0.000074366   -0.000326863
      4        6          -0.001448264   -0.001819625    0.000673724
      5        8           0.001611562    0.000839135   -0.000441704
      6        8          -0.000390121    0.000503984   -0.000000058
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000037389   -0.000045075    0.000060483
      9        6           0.000108628    0.000202040   -0.000266227
     10        6          -0.000239839   -0.000048726    0.000336032
     11        7           0.000096263   -0.000124917    0.000097186
     12        6           0.000064830    0.000118742   -0.000030047
     13        7          -0.000296091    0.000028223   -0.000236214
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000010289    0.000227840   -0.000165812
     16        6          -0.000178943   -0.000020314    0.000359022
     17        6           0.000047078    0.000179816    0.000094457
     18        7           0.000059274    0.000114460   -0.000410247
     19        6           0.000116509    0.000218264    0.000217256
     20        7           0.000090740   -0.000501344   -0.000017748
     21        1           0.000187114    0.000151432   -0.000171486
     22        1           0.000010766   -0.000049971   -0.000058184
     23        1          -0.000159327    0.000069145   -0.000076940
     24        1           0.000064451    0.000017239   -0.000040997
     25        1          -0.000060945    0.000099786   -0.000003488
     26        1          -0.000036499    0.000092352    0.000026557
     27        1           0.000041001   -0.000098714    0.000143450
     28        1           0.000045963    0.000058979   -0.000053694
     29        1          -0.000008453   -0.000044643   -0.000006067
     30        1           0.000098681   -0.000004201    0.000021210
     31        1           0.000004454    0.000006084   -0.000082213
     32        1          -0.000037383    0.000030250   -0.000008886
     33        1           0.000023690    0.000070603    0.000022493
     34        1          -0.000086621   -0.000048608    0.000070015
     35        1          -0.000029857    0.000024548    0.000026258
     36        1           0.000030961    0.000034339    0.000040606
     37        1           0.000001072    0.000030175    0.000003785
     38        1          -0.000050091    0.000020020   -0.000011513
     39        1           0.000053253   -0.000052296    0.000014184
     40        1          -0.000034056   -0.000093857   -0.000008987
     41        1          -0.000004695   -0.000038303   -0.000079217
     42        1          -0.000012152   -0.000044974    0.000048010
     43        1           0.000011232   -0.000070651   -0.000026727
     44        8           0.000136432    0.000298634    0.000376128
     45        1          -0.000343421   -0.000394897    0.000001210
     46        1           0.000775017    0.000924561   -0.000348525
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000028421    0.000050129    0.000066451
     49        1           0.000050493    0.000000904   -0.000038188
     50        1           0.000034524   -0.000122846   -0.000070896
     51        6          -0.000123414    0.000212329   -0.000333117
     52        1          -0.000027162    0.000012197    0.000050986
     53        1          -0.000002178   -0.000052546    0.000067582
     54        6          -0.000016661   -0.000353488    0.000166633
     55        1           0.000148850    0.000046592   -0.000084258
     56        1          -0.000140834    0.000039487    0.000005416
     57        6          -0.003621838   -0.000269613   -0.005213543
     58        8           0.006363254    0.000821249    0.008444319
     59        7           0.000006924    0.000407064   -0.000658098
     60        1           0.000065584   -0.000369496    0.000832135
     61        1          -0.000015447   -0.000131360   -0.000085243
     62       30          -0.002818591   -0.000752497   -0.003483810
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008444319 RMS     0.001008171

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011024238 RMS     0.000716164
 Search for a local minimum.
 Step number  57 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   53   54   55   56   57
 DE= -6.95D-05 DEPred=-5.74D-05 R= 1.21D+00
 TightC=F SS=  1.41D+00  RLast= 4.20D-01 DXNew= 4.7009D+00 1.2613D+00
 Trust test= 1.21D+00 RLast= 4.20D-01 DXMaxT set to 2.80D+00
 ITU=  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1
 ITU=  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00020   0.00058   0.00234   0.00239   0.00256
     Eigenvalues ---    0.00292   0.00312   0.00356   0.00424   0.00566
     Eigenvalues ---    0.00622   0.00820   0.01071   0.01179   0.01393
     Eigenvalues ---    0.01658   0.01746   0.01764   0.01920   0.02101
     Eigenvalues ---    0.02306   0.02330   0.02358   0.02382   0.02547
     Eigenvalues ---    0.02611   0.02660   0.02731   0.02910   0.02916
     Eigenvalues ---    0.03140   0.03303   0.03575   0.03691   0.03833
     Eigenvalues ---    0.04042   0.04358   0.04495   0.04595   0.04659
     Eigenvalues ---    0.04738   0.04944   0.05072   0.05296   0.05333
     Eigenvalues ---    0.05368   0.05400   0.05456   0.05472   0.05511
     Eigenvalues ---    0.05558   0.05588   0.05616   0.05629   0.05738
     Eigenvalues ---    0.06503   0.07072   0.08324   0.08527   0.08651
     Eigenvalues ---    0.08754   0.08983   0.09304   0.09433   0.09480
     Eigenvalues ---    0.09959   0.11856   0.12026   0.12271   0.12482
     Eigenvalues ---    0.12775   0.12890   0.12948   0.14051   0.14232
     Eigenvalues ---    0.15131   0.15321   0.15649   0.15808   0.15962
     Eigenvalues ---    0.15979   0.15993   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16003   0.16008   0.16022   0.16029   0.16052
     Eigenvalues ---    0.16071   0.16092   0.16114   0.16209   0.16270
     Eigenvalues ---    0.16643   0.17088   0.17419   0.19336   0.19489
     Eigenvalues ---    0.19722   0.21698   0.22082   0.22435   0.22695
     Eigenvalues ---    0.22776   0.23149   0.23795   0.23924   0.24121
     Eigenvalues ---    0.24212   0.25498   0.25724   0.27455   0.27818
     Eigenvalues ---    0.28341   0.28694   0.28711   0.29128   0.29599
     Eigenvalues ---    0.30093   0.31151   0.32470   0.32681   0.33432
     Eigenvalues ---    0.36690   0.36865   0.36990   0.37072   0.37125
     Eigenvalues ---    0.37199   0.37209   0.37218   0.37221   0.37222
     Eigenvalues ---    0.37226   0.37228   0.37228   0.37230   0.37231
     Eigenvalues ---    0.37231   0.37234   0.37237   0.37243   0.37249
     Eigenvalues ---    0.37255   0.37266   0.37276   0.37290   0.37390
     Eigenvalues ---    0.37499   0.37754   0.38639   0.41357   0.43278
     Eigenvalues ---    0.43801   0.43887   0.46278   0.47308   0.47408
     Eigenvalues ---    0.47695   0.47699   0.48401   0.50551   0.51147
     Eigenvalues ---    0.58436   0.59590   0.59863   0.61137   0.65209
     Eigenvalues ---    0.68684   0.76676   1.41372   9.310841000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    57   56   55   54   53
 RFO step:  Lambda=-6.93260460D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.20504   -0.04315   -0.06768   -0.15422    0.06002
 Iteration  1 RMS(Cart)=  0.01058406 RMS(Int)=  0.00010058
 Iteration  2 RMS(Cart)=  0.00011874 RMS(Int)=  0.00003108
 Iteration  3 RMS(Cart)=  0.00000029 RMS(Int)=  0.00003108
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440  -0.00001   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00018   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735  -0.00006   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00032   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114   0.00006   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690  -0.00014   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00058   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00047   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561  -0.00002   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00082   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00049   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750  -0.00018   0.00000   0.00000   0.00000   6.28750
    R1        2.92051  -0.00022  -0.00024  -0.00041  -0.00062   2.91989
    R2        2.07573  -0.00028   0.00010  -0.00026  -0.00019   2.07555
    R3        2.07507  -0.00008  -0.00005   0.00007   0.00004   2.07511
    R4        2.07497  -0.00018   0.00021  -0.00011   0.00008   2.07505
    R5        2.93322  -0.00007  -0.00079  -0.00016  -0.00097   2.93226
    R6        2.07627  -0.00005   0.00003  -0.00037  -0.00033   2.07594
    R7        2.07544   0.00003   0.00004  -0.00031  -0.00027   2.07517
    R8        2.87762  -0.00003   0.00027  -0.00015   0.00010   2.87772
    R9        2.06951  -0.00003   0.00002   0.00006   0.00009   2.06960
   R10        2.07602  -0.00018   0.00045  -0.00040   0.00005   2.07607
   R11        2.52076   0.00216  -0.00127   0.00223   0.00103   2.52179
   R12        2.39346  -0.00058  -0.00051   0.00000  -0.00046   2.39300
   R13        2.16909  -0.00017  -0.00025  -0.00691  -0.00717   2.16192
   R14        7.26272   0.00021  -0.02403   0.01079  -0.01329   7.24943
   R15        2.92564   0.00011  -0.00014  -0.00095  -0.00106   2.92458
   R16        2.07201  -0.00009  -0.00006   0.00025   0.00019   2.07220
   R17        2.07096  -0.00003   0.00013  -0.00008   0.00003   2.07099
   R18        2.07635   0.00009   0.00015  -0.00011   0.00004   2.07638
   R19        2.83620   0.00004  -0.00018  -0.00016  -0.00032   2.83588
   R20        2.06926   0.00004   0.00000   0.00000   0.00000   2.06926
   R21        2.07792   0.00001   0.00015   0.00007   0.00022   2.07814
   R22        2.61624  -0.00009  -0.00009  -0.00005  -0.00013   2.61611
   R23        2.65326   0.00012   0.00009   0.00026   0.00035   2.65361
   R24        2.65705   0.00009   0.00006   0.00013   0.00020   2.65725
   R25        2.04232  -0.00005  -0.00006   0.00006   0.00000   2.04232
   R26        2.58450   0.00004   0.00031   0.00012   0.00044   2.58494
   R27        1.91241  -0.00003   0.00003  -0.00002   0.00000   1.91241
   R28        2.53683   0.00012   0.00002   0.00006   0.00008   2.53691
   R29        2.03596  -0.00002   0.00002  -0.00002   0.00000   2.03597
   R30        3.90910   0.00022  -0.00094   0.00172   0.00080   3.90989
   R31        2.94070  -0.00039  -0.00004  -0.00013  -0.00018   2.94051
   R32        2.07344   0.00000   0.00008   0.00006   0.00014   2.07358
   R33        2.07316   0.00001   0.00005  -0.00011  -0.00004   2.07311
   R34        2.07096  -0.00004   0.00002   0.00005   0.00007   2.07103
   R35        2.84280  -0.00054  -0.00001  -0.00011  -0.00011   2.84269
   R36        2.07059   0.00003   0.00005  -0.00028  -0.00023   2.07036
   R37        2.07543   0.00000   0.00016   0.00008   0.00024   2.07567
   R38        2.61978  -0.00084   0.00029  -0.00037  -0.00007   2.61970
   R39        2.65095   0.00045  -0.00027   0.00018  -0.00010   2.65086
   R40        2.65531  -0.00051   0.00023   0.00001   0.00026   2.65557
   R41        2.03796  -0.00006   0.00001   0.00003   0.00004   2.03800
   R42        2.58966   0.00014   0.00027   0.00018   0.00044   2.59010
   R43        1.91470  -0.00004   0.00004  -0.00001   0.00003   1.91473
   R44        2.53703   0.00001   0.00002  -0.00013  -0.00011   2.53692
   R45        2.03766   0.00002   0.00000  -0.00002  -0.00002   2.03763
   R46        3.92585  -0.00037   0.00045   0.00210   0.00256   3.92841
   R47        1.83406   0.00004  -0.00026   0.00049   0.00025   1.83430
   R48        2.42228  -0.00053  -0.00093   0.00533   0.00439   2.42667
   R49        3.65326  -0.00010   0.00176  -0.00479  -0.00304   3.65021
   R50        2.06737  -0.00004   0.00017  -0.00019  -0.00004   2.06733
   R51        2.07631  -0.00004  -0.00002  -0.00008  -0.00008   2.07622
   R52        2.07303  -0.00014   0.00000  -0.00029  -0.00031   2.07272
   R53        2.91989  -0.00077   0.00015  -0.00056  -0.00037   2.91952
   R54        2.07442   0.00004   0.00015  -0.00028  -0.00012   2.07430
   R55        2.07692  -0.00006  -0.00014  -0.00017  -0.00032   2.07660
   R56        2.94711   0.00022  -0.00041  -0.00035  -0.00075   2.94636
   R57        2.07343  -0.00014  -0.00001   0.00000  -0.00002   2.07341
   R58        2.07180  -0.00014   0.00015  -0.00026  -0.00011   2.07169
   R59        2.86628   0.00006  -0.00016  -0.00050  -0.00068   2.86560
   R60        2.42748  -0.00078  -0.00013  -0.00061  -0.00075   2.42673
   R61        2.53357  -0.00005  -0.00011   0.00020   0.00009   2.53365
   R62        3.72352  -0.00058  -0.00131  -0.00139  -0.00272   3.72080
   R63        1.96869  -0.00089  -0.00065  -0.00079  -0.00144   1.96725
   R64        1.91320   0.00005   0.00001  -0.00008  -0.00008   1.91313
    A1        1.93738  -0.00009  -0.00022  -0.00035  -0.00057   1.93681
    A2        1.93365   0.00003   0.00008   0.00050   0.00055   1.93420
    A3        1.93881  -0.00009   0.00031  -0.00020   0.00011   1.93892
    A4        1.88162   0.00006  -0.00024  -0.00019  -0.00043   1.88120
    A5        1.88776   0.00005   0.00005   0.00011   0.00018   1.88794
    A6        1.88246   0.00004   0.00001   0.00014   0.00015   1.88261
    A7        1.98903  -0.00030  -0.00031  -0.00121  -0.00160   1.98744
    A8        1.90775   0.00015  -0.00034   0.00033   0.00002   1.90777
    A9        1.91952   0.00005   0.00007  -0.00016  -0.00006   1.91946
   A10        1.88100   0.00006   0.00066   0.00075   0.00143   1.88243
   A11        1.89744   0.00014  -0.00023   0.00037   0.00016   1.89760
   A12        1.86472  -0.00009   0.00019   0.00000   0.00018   1.86490
   A13        1.98181  -0.00034   0.00063  -0.00154  -0.00098   1.98083
   A14        1.92984   0.00005   0.00055  -0.00047   0.00007   1.92992
   A15        1.89911   0.00010   0.00021   0.00147   0.00172   1.90084
   A16        1.87969   0.00014  -0.00024   0.00031   0.00010   1.87978
   A17        1.88182   0.00012  -0.00073   0.00000  -0.00071   1.88111
   A18        1.88897  -0.00005  -0.00051   0.00030  -0.00022   1.88875
   A19        2.00945  -0.00014   0.00018  -0.00084  -0.00062   2.00883
   A20        2.12527  -0.00005   0.00087   0.00049   0.00130   2.12656
   A21        2.14843   0.00019  -0.00103   0.00034  -0.00068   2.14775
   A22        2.07770   0.00007  -0.00220  -0.00044  -0.00280   2.07490
   A23        1.40598  -0.00018   0.00505  -0.00217   0.00286   1.40884
   A24        1.93963  -0.00001  -0.00008   0.00020   0.00011   1.93974
   A25        1.92482   0.00000  -0.00013  -0.00049  -0.00062   1.92420
   A26        1.95623  -0.00005   0.00005  -0.00072  -0.00068   1.95556
   A27        1.88596   0.00000   0.00014   0.00004   0.00018   1.88615
   A28        1.88696   0.00002   0.00024   0.00052   0.00076   1.88773
   A29        1.86730   0.00004  -0.00021   0.00050   0.00030   1.86760
   A30        1.95840  -0.00002  -0.00016  -0.00091  -0.00103   1.95736
   A31        1.91645  -0.00003  -0.00009   0.00030   0.00021   1.91666
   A32        1.91314   0.00007   0.00002  -0.00053  -0.00052   1.91262
   A33        1.88916  -0.00002   0.00029   0.00055   0.00083   1.88999
   A34        1.92574   0.00004  -0.00018   0.00023   0.00004   1.92578
   A35        1.85812  -0.00003   0.00013   0.00045   0.00058   1.85870
   A36        2.31257  -0.00025   0.00004   0.00022   0.00027   2.31284
   A37        2.13487   0.00030  -0.00001  -0.00058  -0.00059   2.13428
   A38        1.83534  -0.00006   0.00000   0.00032   0.00031   1.83565
   A39        1.90643   0.00013   0.00011  -0.00021  -0.00010   1.90633
   A40        2.26040  -0.00012  -0.00033  -0.00021  -0.00054   2.25986
   A41        2.11627  -0.00001   0.00024   0.00040   0.00063   2.11691
   A42        1.90138   0.00002  -0.00006  -0.00028  -0.00034   1.90104
   A43        2.18698  -0.00003   0.00000   0.00004   0.00004   2.18702
   A44        2.19475   0.00000   0.00006   0.00024   0.00030   2.19505
   A45        1.91325   0.00001  -0.00002   0.00008   0.00007   1.91332
   A46        2.16898  -0.00003   0.00020  -0.00017   0.00003   2.16900
   A47        2.20091   0.00002  -0.00018   0.00009  -0.00009   2.20082
   A48        1.86834  -0.00010  -0.00003   0.00013   0.00009   1.86843
   A49        2.16447  -0.00016  -0.00121  -0.00093  -0.00212   2.16235
   A50        2.24904   0.00027   0.00123   0.00087   0.00209   2.25113
   A51        1.94577   0.00006  -0.00028   0.00054   0.00027   1.94604
   A52        1.93389   0.00002   0.00018   0.00030   0.00048   1.93436
   A53        1.92211   0.00002  -0.00010  -0.00005  -0.00015   1.92196
   A54        1.89227  -0.00003  -0.00004  -0.00047  -0.00052   1.89175
   A55        1.88376  -0.00005   0.00018  -0.00031  -0.00013   1.88363
   A56        1.88418  -0.00003   0.00007  -0.00004   0.00003   1.88421
   A57        1.95931  -0.00060   0.00023   0.00068   0.00093   1.96023
   A58        1.90714  -0.00005   0.00010  -0.00010   0.00000   1.90714
   A59        1.91198   0.00047  -0.00040   0.00023  -0.00018   1.91180
   A60        1.90005   0.00019   0.00001  -0.00055  -0.00055   1.89950
   A61        1.92426   0.00013   0.00001  -0.00013  -0.00012   1.92413
   A62        1.85824  -0.00012   0.00004  -0.00017  -0.00013   1.85811
   A63        2.29614  -0.00087  -0.00013   0.00080   0.00069   2.29683
   A64        2.15591   0.00077   0.00009  -0.00085  -0.00077   2.15514
   A65        1.82677   0.00010   0.00002  -0.00003  -0.00001   1.82676
   A66        1.91616   0.00013  -0.00005   0.00017   0.00012   1.91628
   A67        2.24189  -0.00001  -0.00004   0.00031   0.00026   2.24215
   A68        2.12511  -0.00012   0.00009  -0.00049  -0.00040   2.12471
   A69        1.90565  -0.00020   0.00008  -0.00006   0.00002   1.90568
   A70        2.18860   0.00007   0.00013   0.00004   0.00017   2.18876
   A71        2.18881   0.00014  -0.00020  -0.00002  -0.00022   2.18859
   A72        1.91377  -0.00029  -0.00001  -0.00004  -0.00004   1.91373
   A73        2.16974   0.00014   0.00005   0.00005   0.00010   2.16984
   A74        2.19960   0.00015  -0.00005   0.00000  -0.00005   2.19954
   A75        1.86221   0.00027  -0.00004   0.00000  -0.00006   1.86216
   A76        2.14909  -0.00130  -0.00118  -0.00175  -0.00292   2.14616
   A77        2.21086   0.00100   0.00057  -0.00127  -0.00076   2.21010
   A78        2.02669  -0.00029   0.00099   0.00189   0.00301   2.02970
   A79        2.28799  -0.00061  -0.00221  -0.00197  -0.00414   2.28385
   A80        1.91285   0.00092   0.00027   0.00313   0.00321   1.91606
   A81        1.03303   0.00076   0.00243  -0.00841  -0.00600   1.02704
   A82        2.96777   0.00083   0.00368   0.00389   0.00752   2.97529
   A83        1.88716   0.00000  -0.00016   0.00053   0.00037   1.88753
   A84        1.88031  -0.00004  -0.00003  -0.00003  -0.00003   1.88028
   A85        1.95391   0.00009  -0.00046  -0.00038  -0.00084   1.95306
   A86        1.87512   0.00003   0.00019   0.00010   0.00029   1.87541
   A87        1.93788  -0.00006   0.00009  -0.00054  -0.00047   1.93741
   A88        1.92661  -0.00002   0.00039   0.00035   0.00074   1.92736
   A89        1.91496  -0.00021   0.00034  -0.00005   0.00030   1.91526
   A90        1.91556  -0.00042  -0.00014  -0.00003  -0.00019   1.91537
   A91        1.98435   0.00107  -0.00080  -0.00132  -0.00209   1.98226
   A92        1.86796   0.00015  -0.00005   0.00000  -0.00005   1.86792
   A93        1.87955  -0.00033   0.00067   0.00022   0.00088   1.88043
   A94        1.89761  -0.00029   0.00002   0.00126   0.00128   1.89889
   A95        1.91293   0.00073  -0.00035   0.00048   0.00016   1.91308
   A96        1.91698  -0.00074   0.00049   0.00048   0.00097   1.91795
   A97        1.92784   0.00010   0.00017  -0.00071  -0.00061   1.92723
   A98        1.88641  -0.00002  -0.00025  -0.00039  -0.00065   1.88576
   A99        1.92499  -0.00022  -0.00033  -0.00061  -0.00093   1.92406
   A100       1.89414   0.00014   0.00029   0.00076   0.00108   1.89522
   A101       2.10576  -0.00189   0.00034   0.00028   0.00062   2.10638
   A102       2.08339   0.00077   0.00001  -0.00115  -0.00114   2.08225
   A103       2.09220   0.00111  -0.00039   0.00081   0.00042   2.09262
   A104       3.06080  -0.01102  -0.00030  -0.00304  -0.00338   3.05742
   A105       2.08624   0.00017  -0.00060   0.00048  -0.00013   2.08611
   A106       2.10263   0.00001   0.00024   0.00082   0.00105   2.10369
   A107       2.07656  -0.00016   0.00063  -0.00085  -0.00024   2.07632
   A108       1.72161   0.00096   0.00072   0.00006   0.00078   1.72239
   A109       1.85250  -0.00040  -0.00118  -0.00123  -0.00242   1.85008
   A110       1.92261  -0.00112   0.00195  -0.00156   0.00035   1.92295
   A111       2.12173  -0.00007  -0.00261  -0.00152  -0.00415   2.11759
   A112       1.96005  -0.00149  -0.00016  -0.00142  -0.00152   1.95853
   A113       1.87175   0.00184   0.00158   0.00489   0.00645   1.87821
    D1       -0.98303   0.00005   0.00020   0.00535   0.00553  -0.97751
    D2        1.12254   0.00003   0.00059   0.00574   0.00630   1.12884
    D3       -3.11859   0.00004   0.00067   0.00584   0.00650  -3.11210
    D4       -3.07304   0.00001   0.00059   0.00549   0.00608  -3.06696
    D5       -0.96747  -0.00001   0.00098   0.00588   0.00685  -0.96062
    D6        1.07458   0.00000   0.00106   0.00598   0.00705   1.08163
    D7        1.11814   0.00000   0.00032   0.00511   0.00545   1.12359
    D8       -3.05947  -0.00002   0.00071   0.00550   0.00623  -3.05325
    D9       -1.01742  -0.00001   0.00079   0.00560   0.00642  -1.01100
   D10       -1.07697   0.00008  -0.00402   0.00356  -0.00044  -1.07741
   D11        1.03809   0.00005  -0.00348   0.00254  -0.00095   1.03713
   D12        3.11050   0.00008  -0.00364   0.00353  -0.00012   3.11039
   D13        3.08575   0.00003  -0.00386   0.00338  -0.00046   3.08530
   D14       -1.08238   0.00001  -0.00332   0.00236  -0.00097  -1.08335
   D15        0.99004   0.00003  -0.00349   0.00335  -0.00013   0.98991
   D16        1.07067   0.00004  -0.00431   0.00280  -0.00151   1.06917
   D17       -3.09746   0.00001  -0.00378   0.00178  -0.00201  -3.09947
   D18       -1.02504   0.00004  -0.00394   0.00277  -0.00118  -1.02622
   D19       -1.03414   0.00003   0.00434  -0.00465  -0.00034  -1.03448
   D20        2.09844   0.00001   0.00553  -0.00632  -0.00086   2.09758
   D21        3.10612   0.00010   0.00340  -0.00326   0.00014   3.10626
   D22       -0.04449   0.00008   0.00458  -0.00493  -0.00037  -0.04486
   D23        1.07135   0.00002   0.00450  -0.00377   0.00071   1.07206
   D24       -2.07926   0.00000   0.00568  -0.00544   0.00020  -2.07906
   D25       -3.08335  -0.00007  -0.00224  -0.00299  -0.00534  -3.08869
   D26        0.06739  -0.00004  -0.00345  -0.00129  -0.00483   0.06256
   D27        2.94738  -0.00033   0.00026   0.00136   0.00157   2.94895
   D28       -0.20395  -0.00036   0.00155  -0.00045   0.00102  -0.20293
   D29       -2.14693  -0.00020   0.02194   0.01111   0.03304  -2.11389
   D30        1.03508   0.00021  -0.00397   0.01095   0.00699   1.04208
   D31       -1.00183   0.00006   0.00470   0.00966   0.01436  -0.98748
   D32        1.09993  -0.00001   0.00490   0.00996   0.01487   1.11480
   D33        3.13536  -0.00003   0.00502   0.01037   0.01539  -3.13244
   D34       -3.09295   0.00006   0.00466   0.00981   0.01447  -3.07848
   D35       -0.99119   0.00000   0.00486   0.01011   0.01498  -0.97621
   D36        1.04424  -0.00002   0.00498   0.01051   0.01550   1.05974
   D37        1.11180   0.00004   0.00498   0.00997   0.01494   1.12674
   D38       -3.06963  -0.00002   0.00518   0.01028   0.01545  -3.05417
   D39       -1.03420  -0.00004   0.00530   0.01068   0.01597  -1.01823
   D40        2.18532  -0.00022  -0.00193   0.00325   0.00133   2.18666
   D41       -0.92114  -0.00009  -0.00310   0.00486   0.00176  -0.91939
   D42        0.06782  -0.00015  -0.00191   0.00308   0.00117   0.06899
   D43       -3.03864  -0.00002  -0.00309   0.00468   0.00159  -3.03705
   D44       -1.95899  -0.00011  -0.00214   0.00211  -0.00002  -1.95901
   D45        1.21773   0.00001  -0.00331   0.00371   0.00040   1.21813
   D46       -3.10369   0.00012   0.00014  -0.00367  -0.00354  -3.10722
   D47        0.05198   0.00000  -0.00142  -0.00182  -0.00324   0.04874
   D48        0.00715   0.00002   0.00117  -0.00509  -0.00392   0.00323
   D49       -3.12037  -0.00010  -0.00039  -0.00324  -0.00362  -3.12399
   D50        3.10940  -0.00006   0.00004   0.00292   0.00295   3.11235
   D51       -0.01940  -0.00001  -0.00021   0.00295   0.00274  -0.01665
   D52       -0.00537   0.00004  -0.00086   0.00414   0.00327  -0.00210
   D53       -3.13416   0.00009  -0.00110   0.00417   0.00306  -3.13110
   D54       -0.00641  -0.00007  -0.00106   0.00425   0.00319  -0.00323
   D55       -3.09687  -0.00027  -0.00084   0.00287   0.00203  -3.09484
   D56        3.12248   0.00004   0.00034   0.00257   0.00291   3.12538
   D57        0.03202  -0.00017   0.00055   0.00119   0.00175   0.03377
   D58        0.00153  -0.00009   0.00023  -0.00163  -0.00140   0.00014
   D59        3.13403   0.00008  -0.00018  -0.00098  -0.00117   3.13286
   D60        3.13026  -0.00014   0.00047  -0.00166  -0.00119   3.12907
   D61       -0.02043   0.00003   0.00006  -0.00102  -0.00096  -0.02139
   D62        0.00293   0.00010   0.00050  -0.00157  -0.00107   0.00187
   D63        3.09009   0.00029   0.00017  -0.00017   0.00000   3.09009
   D64       -3.12935  -0.00007   0.00092  -0.00222  -0.00130  -3.13066
   D65       -0.04220   0.00013   0.00059  -0.00083  -0.00024  -0.04244
   D66        2.75812   0.00076  -0.00141  -0.00844  -0.00987   2.74825
   D67        0.54981   0.00054   0.00165  -0.00627  -0.00464   0.54517
   D68       -1.47099  -0.00085  -0.00054  -0.01057  -0.01107  -1.48206
   D69       -0.32067   0.00052  -0.00108  -0.01009  -0.01119  -0.33186
   D70       -2.52898   0.00031   0.00198  -0.00792  -0.00596  -2.53494
   D71        1.73341  -0.00108  -0.00021  -0.01223  -0.01239   1.72101
   D72       -1.03700  -0.00011   0.00153   0.00137   0.00291  -1.03409
   D73        3.13646   0.00007   0.00130   0.00170   0.00300   3.13946
   D74        1.10689  -0.00002   0.00142   0.00184   0.00326   1.11015
   D75        1.07222  -0.00010   0.00141   0.00134   0.00275   1.07497
   D76       -1.03751   0.00009   0.00118   0.00167   0.00285  -1.03466
   D77       -3.06708   0.00000   0.00130   0.00180   0.00310  -3.06397
   D78       -3.12753  -0.00011   0.00155   0.00145   0.00300  -3.12453
   D79        1.04593   0.00008   0.00132   0.00177   0.00309   1.04902
   D80       -0.98364  -0.00001   0.00144   0.00191   0.00335  -0.98029
   D81       -1.50902   0.00043   0.00136  -0.01521  -0.01386  -1.52288
   D82        1.51616   0.00041   0.00113  -0.01629  -0.01516   1.50100
   D83        0.60479   0.00011   0.00164  -0.01528  -0.01364   0.59115
   D84       -2.65322   0.00009   0.00141  -0.01636  -0.01494  -2.66816
   D85        2.63721   0.00015   0.00170  -0.01588  -0.01419   2.62302
   D86       -0.62079   0.00013   0.00147  -0.01696  -0.01549  -0.63628
   D87        3.02336   0.00002  -0.00050   0.00091   0.00042   3.02378
   D88       -0.12585  -0.00002  -0.00071  -0.00167  -0.00239  -0.12824
   D89       -0.01798  -0.00002  -0.00031   0.00190   0.00159  -0.01638
   D90        3.11600  -0.00005  -0.00052  -0.00069  -0.00122   3.11478
   D91       -3.04169   0.00004   0.00038  -0.00039  -0.00002  -3.04171
   D92        0.11620   0.00006   0.00029   0.00169   0.00197   0.11818
   D93        0.00994  -0.00005   0.00019  -0.00116  -0.00097   0.00897
   D94       -3.11535  -0.00002   0.00010   0.00092   0.00103  -3.11432
   D95        0.01963   0.00007   0.00032  -0.00196  -0.00165   0.01799
   D96       -2.77497  -0.00013   0.00196   0.00649   0.00843  -2.76655
   D97       -3.11494   0.00010   0.00052   0.00041   0.00093  -3.11401
   D98        0.37364  -0.00010   0.00216   0.00887   0.01101   0.38465
   D99        0.00200   0.00009   0.00001  -0.00003  -0.00003   0.00197
   D100       3.13076  -0.00006  -0.00048   0.00100   0.00052   3.13128
   D101       3.12729   0.00007   0.00010  -0.00211  -0.00202   3.12527
   D102      -0.02714  -0.00009  -0.00039  -0.00108  -0.00147  -0.02861
   D103      -0.01302  -0.00010  -0.00020   0.00120   0.00101  -0.01201
   D104       2.76561  -0.00049  -0.00236  -0.00775  -0.01010   2.75550
   D105      -3.14151   0.00006   0.00030   0.00015   0.00045  -3.14106
   D106      -0.36288  -0.00033  -0.00186  -0.00880  -0.01066  -0.37354
   D107       1.12173  -0.00017  -0.00157   0.00210   0.00053   1.12226
   D108       3.12970   0.00002  -0.00372  -0.00010  -0.00381   3.12589
   D109      -0.90363   0.00115  -0.00411   0.00437   0.00028  -0.90335
   D110      -1.60167  -0.00012   0.00063   0.01206   0.01267  -1.58899
   D111       0.40630   0.00006  -0.00152   0.00987   0.00834   0.41464
   D112       2.65616   0.00120  -0.00191   0.01434   0.01243   2.66859
   D113      -0.71658   0.00000  -0.00378  -0.00678  -0.01033  -0.72691
   D114       2.03086   0.00030  -0.00674   0.00443  -0.00221   2.02865
   D115      -2.77761  -0.00017  -0.02299   0.00702  -0.01606  -2.79367
   D116       0.67625  -0.00012  -0.02009  -0.00077  -0.02086   0.65539
   D117       2.51142   0.00068   0.00309  -0.00875  -0.00565   2.50578
   D118       0.57089  -0.00022   0.00454  -0.00705  -0.00254   0.56835
   D119      -1.71683   0.00009   0.00553  -0.00878  -0.00330  -1.72013
   D120      -1.00489   0.00078   0.00045   0.00177   0.00216  -1.00273
   D121      -2.94542  -0.00012   0.00189   0.00348   0.00527  -2.94016
   D122       1.05005   0.00019   0.00288   0.00175   0.00450   1.05455
   D123       3.11563  -0.00014   0.00418  -0.00266   0.00152   3.11715
   D124       1.06772   0.00006   0.00412  -0.00261   0.00151   1.06924
   D125      -1.06178   0.00000   0.00474  -0.00331   0.00146  -1.06033
   D126      -1.05652  -0.00012   0.00371  -0.00263   0.00108  -1.05544
   D127      -3.10443   0.00007   0.00365  -0.00258   0.00108  -3.10335
   D128       1.04925   0.00001   0.00428  -0.00327   0.00102   1.05027
   D129       1.02109  -0.00014   0.00426  -0.00261   0.00162   1.02271
   D130      -1.02682   0.00005   0.00419  -0.00256   0.00161  -1.02521
   D131       3.12686   0.00000   0.00482  -0.00326   0.00155   3.12841
   D132      -1.03511  -0.00028   0.00031   0.00250   0.00279  -1.03232
   D133      -3.10513  -0.00025   0.00053   0.00241   0.00291  -3.10222
   D134       1.08935  -0.00001  -0.00023   0.00160   0.00134   1.09069
   D135       1.09044  -0.00009   0.00070   0.00174   0.00245   1.09290
   D136      -0.97958  -0.00007   0.00093   0.00165   0.00257  -0.97700
   D137      -3.06828   0.00017   0.00016   0.00084   0.00100  -3.06728
   D138       3.10866  -0.00025   0.00101   0.00251   0.00353   3.11218
   D139       1.03864  -0.00022   0.00124   0.00241   0.00365   1.04228
   D140      -1.05007   0.00001   0.00047   0.00161   0.00207  -1.04800
   D141       1.31100  -0.00124  -0.00357  -0.00441  -0.00801   1.30299
   D142      -1.76545  -0.00113  -0.00294  -0.00343  -0.00637  -1.77181
   D143      -2.85487  -0.00041  -0.00412  -0.00468  -0.00883  -2.86370
   D144       0.35187  -0.00029  -0.00350  -0.00369  -0.00719   0.34468
   D145      -0.79144  -0.00048  -0.00445  -0.00505  -0.00951  -0.80095
   D146       2.41530  -0.00036  -0.00382  -0.00406  -0.00787   2.40743
   D147      -3.13965  -0.00122  -0.01288   0.02403   0.01123  -3.12842
   D148      -0.06353  -0.00136  -0.01349   0.02297   0.00952  -0.05401
   D149       2.88976  -0.00019   0.00197  -0.00518  -0.00323   2.88653
   D150      -0.04847  -0.00023   0.00048  -0.00758  -0.00711  -0.05559
   D151      -0.18721   0.00004   0.00256  -0.00418  -0.00160  -0.18881
   D152      -3.12544   0.00000   0.00108  -0.00658  -0.00549  -3.13092
   D153       1.99428  -0.00086   0.01497  -0.01757  -0.00257   1.99171
   D154      -2.38862  -0.00112   0.01683  -0.01911  -0.00224  -2.39087
   D155      -0.01438  -0.00083   0.01452  -0.01800  -0.00344  -0.01782
         Item               Value     Threshold  Converged?
 Maximum Force            0.010924     0.000450     NO 
 RMS     Force            0.000725     0.000300     NO 
 Maximum Displacement     0.055966     0.001800     NO 
 RMS     Displacement     0.010678     0.001200     NO 
 Predicted change in Energy=-3.828303D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.179441    0.806109    1.071071
      2          6           0       -4.689380    1.241087   -0.321126
      3          6           0       -4.837000    0.071048   -1.329559
      4          6           0       -3.523925   -0.637847   -1.633357
      5          8           0       -2.568072    0.137663   -2.148872
      6          8           0       -3.360877   -1.871536   -1.398843
      7          6           0       -1.254465    5.061009    1.627903
      8          6           0       -1.116786    4.569901    0.166740
      9          6           0       -0.318019    3.303264    0.068477
     10          6           0       -0.589096    2.067483   -0.493561
     11          7           0        0.959074    3.175776    0.638253
     12          6           0        1.418018    1.906022    0.418657
     13          7           0        0.499104    1.206527   -0.265849
     14          6           0        6.011287    1.125892    1.279198
     15          6           0        5.913606   -0.373867    0.876111
     16          6           0        4.740505   -0.647894   -0.024790
     17          6           0        3.416975   -0.951570    0.254215
     18          7           0        4.785169   -0.502510   -1.419293
     19          6           0        3.530484   -0.702498   -1.933463
     20          7           0        2.671401   -0.968868   -0.936830
     21          1           0       -4.827495    0.031467    1.502683
     22          1           0       -4.165797    1.656953    1.765118
     23          1           0       -3.159280    0.404418    1.010465
     24          1           0       -5.672289    1.719969   -0.214598
     25          1           0       -4.013734    1.993032   -0.750055
     26          1           0       -5.539804   -0.678102   -0.949731
     27          1           0       -5.232622    0.464462   -2.275946
     28          1           0       -1.701609    4.288108    2.264407
     29          1           0       -1.895085    5.949159    1.670765
     30          1           0       -0.284934    5.342882    2.061334
     31          1           0       -2.109034    4.384192   -0.257513
     32          1           0       -0.658049    5.359577   -0.445895
     33          1           0       -1.459213    1.738886   -1.043961
     34          1           0        1.451272    3.904213    1.139527
     35          1           0        2.378320    1.542965    0.745423
     36          1           0        6.112633    1.773125    0.398932
     37          1           0        5.120434    1.438517    1.837906
     38          1           0        6.885831    1.287981    1.919502
     39          1           0        5.816013   -0.985550    1.779789
     40          1           0        6.847686   -0.684932    0.389067
     41          1           0        2.964223   -1.162622    1.210017
     42          1           0        5.616270   -0.299074   -1.961992
     43          1           0        3.285815   -0.639314   -2.981705
     44          8           0       -0.368397   -0.737537   -2.649850
     45          1           0       -0.205226   -1.214955   -3.479098
     46          1           0       -1.572687   -0.338826   -2.450528
     47          6           0       -2.409655   -1.596000    3.432193
     48          1           0       -2.836535   -1.333647    2.459697
     49          1           0       -2.957406   -2.464395    3.823316
     50          1           0       -2.592601   -0.757026    4.114621
     51          6           0       -0.896568   -1.892983    3.336196
     52          1           0       -0.500787   -2.127027    4.332924
     53          1           0       -0.364762   -0.999543    2.980517
     54          6           0       -0.554228   -3.088902    2.396236
     55          1           0       -1.055015   -3.996007    2.757102
     56          1           0        0.526673   -3.271799    2.403920
     57          6           0       -0.982707   -2.783570    0.974028
     58          8           0       -0.311643   -1.962915    0.249259
     59          7           0       -2.116699   -3.319998    0.500820
     60          1           0       -2.535501   -2.944274   -0.375060
     61          1           0       -2.658102   -3.960853    1.067484
     62         30           0        0.606678   -0.731465   -0.982424
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1752375      0.1059727      0.0899196
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2951.8247360183 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19667 LenP2D=   73809.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.64D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000856   -0.000095    0.000126 Ang=  -0.10 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48284618     A.U. after   10 cycles
            NFock= 10  Conv=0.47D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19667 LenP2D=   73809.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000179000   -0.000011779    0.000231463
      3        6          -0.000124267   -0.000316544   -0.000584092
      4        6          -0.001273076   -0.001917729    0.000721057
      5        8           0.001059896    0.001162552   -0.000181587
      6        8          -0.000550432    0.000528802   -0.000017759
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000054067   -0.000098962   -0.000012884
      9        6           0.000102874    0.000152779   -0.000012056
     10        6           0.000042543    0.000098285    0.000130650
     11        7           0.000130807   -0.000291596   -0.000279816
     12        6          -0.000063103    0.000168777   -0.000029354
     13        7          -0.000468371   -0.000050809    0.000083125
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000077958    0.000131515   -0.000204882
     16        6          -0.000191906    0.000222561    0.000389271
     17        6           0.000040312   -0.000092112    0.000057925
     18        7          -0.000032620   -0.000006928   -0.000640269
     19        6           0.000235537    0.000129953    0.000333309
     20        7          -0.000054889   -0.000130627    0.000175453
     21        1           0.000158128    0.000094190   -0.000110998
     22        1           0.000061979   -0.000036755   -0.000096065
     23        1          -0.000193656    0.000041258   -0.000042096
     24        1          -0.000049659   -0.000002967   -0.000111767
     25        1          -0.000039625    0.000173005   -0.000049719
     26        1          -0.000021575    0.000098878    0.000019645
     27        1           0.000017483   -0.000002944    0.000206015
     28        1           0.000032685    0.000157299   -0.000068347
     29        1           0.000053310   -0.000015948    0.000102192
     30        1           0.000045179   -0.000027123    0.000109376
     31        1           0.000057722   -0.000059729   -0.000105367
     32        1          -0.000139692   -0.000054075   -0.000064719
     33        1           0.000091875    0.000113152   -0.000056857
     34        1          -0.000052302   -0.000041109    0.000011386
     35        1          -0.000011299    0.000011066    0.000016510
     36        1           0.000051764    0.000004302    0.000065890
     37        1          -0.000030915   -0.000000434    0.000012847
     38        1          -0.000077522    0.000018019   -0.000020377
     39        1           0.000053155   -0.000095639    0.000075772
     40        1          -0.000085391   -0.000068587    0.000006975
     41        1           0.000020230    0.000017176   -0.000064763
     42        1          -0.000028164   -0.000019530    0.000069250
     43        1           0.000017584   -0.000052070   -0.000033341
     44        8           0.000643661    0.000295389    0.000091741
     45        1          -0.000556276   -0.000316148    0.000063509
     46        1           0.000805004    0.000394579   -0.000706387
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000109162    0.000060267    0.000052971
     49        1          -0.000004081    0.000017956   -0.000056991
     50        1           0.000027702   -0.000059012    0.000007992
     51        6          -0.000279024    0.000202002   -0.000224104
     52        1          -0.000013477   -0.000037584    0.000069357
     53        1           0.000111881   -0.000055367   -0.000012790
     54        6           0.000218289   -0.000569162    0.000236876
     55        1           0.000163166    0.000054608    0.000005960
     56        1          -0.000055379    0.000114918   -0.000013954
     57        6          -0.003936027   -0.000368477   -0.005168695
     58        8           0.006405733    0.000833137    0.008484433
     59        7          -0.000031987    0.000178900   -0.000873615
     60        1           0.000127334   -0.000125992    0.000689841
     61        1          -0.000033134    0.000002392    0.000049102
     62       30          -0.002363933   -0.000657859   -0.003457385
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008484433 RMS     0.001009590

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011517177 RMS     0.000745394
 Search for a local minimum.
 Step number  58 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   53   54   56   57   58
 DE= -4.80D-05 DEPred=-3.83D-05 R= 1.25D+00
 TightC=F SS=  1.41D+00  RLast= 9.36D-02 DXNew= 4.7009D+00 2.8080D-01
 Trust test= 1.25D+00 RLast= 9.36D-02 DXMaxT set to 2.80D+00
 ITU=  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1
 ITU=  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00020   0.00059   0.00205   0.00242   0.00255
     Eigenvalues ---    0.00284   0.00309   0.00356   0.00411   0.00571
     Eigenvalues ---    0.00629   0.00836   0.01055   0.01183   0.01441
     Eigenvalues ---    0.01650   0.01726   0.01818   0.01950   0.02067
     Eigenvalues ---    0.02315   0.02319   0.02360   0.02382   0.02535
     Eigenvalues ---    0.02632   0.02705   0.02756   0.02874   0.02956
     Eigenvalues ---    0.03158   0.03334   0.03585   0.03660   0.03827
     Eigenvalues ---    0.04045   0.04368   0.04491   0.04602   0.04676
     Eigenvalues ---    0.04741   0.04930   0.05071   0.05291   0.05337
     Eigenvalues ---    0.05373   0.05418   0.05455   0.05475   0.05512
     Eigenvalues ---    0.05563   0.05589   0.05619   0.05637   0.05728
     Eigenvalues ---    0.06511   0.06966   0.08395   0.08493   0.08684
     Eigenvalues ---    0.08886   0.08964   0.09292   0.09436   0.09461
     Eigenvalues ---    0.09934   0.11736   0.11958   0.12153   0.12470
     Eigenvalues ---    0.12780   0.12882   0.12948   0.14008   0.14266
     Eigenvalues ---    0.15138   0.15403   0.15667   0.15815   0.15963
     Eigenvalues ---    0.15975   0.15993   0.15996   0.15999   0.16000
     Eigenvalues ---    0.16001   0.16009   0.16019   0.16029   0.16047
     Eigenvalues ---    0.16078   0.16097   0.16110   0.16189   0.16296
     Eigenvalues ---    0.16699   0.17153   0.17563   0.19330   0.19360
     Eigenvalues ---    0.19781   0.21726   0.22106   0.22443   0.22646
     Eigenvalues ---    0.22759   0.23145   0.23803   0.23910   0.24101
     Eigenvalues ---    0.24206   0.25492   0.25773   0.27569   0.27889
     Eigenvalues ---    0.28459   0.28690   0.28863   0.29147   0.29625
     Eigenvalues ---    0.30731   0.31158   0.32516   0.32716   0.34718
     Eigenvalues ---    0.36690   0.36868   0.37033   0.37075   0.37117
     Eigenvalues ---    0.37193   0.37209   0.37213   0.37220   0.37222
     Eigenvalues ---    0.37226   0.37228   0.37228   0.37230   0.37231
     Eigenvalues ---    0.37231   0.37234   0.37241   0.37243   0.37248
     Eigenvalues ---    0.37255   0.37266   0.37278   0.37292   0.37394
     Eigenvalues ---    0.37570   0.38075   0.38675   0.41389   0.43367
     Eigenvalues ---    0.43512   0.43916   0.46317   0.47357   0.47600
     Eigenvalues ---    0.47699   0.47706   0.48298   0.50543   0.51169
     Eigenvalues ---    0.58431   0.59591   0.59872   0.61211   0.63610
     Eigenvalues ---    0.67940   0.76909   1.34623   8.100741000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    58   57   56   55   54
 RFO step:  Lambda=-7.73186186D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.47097   -0.22664   -0.26022   -0.02794    0.04382
 Iteration  1 RMS(Cart)=  0.00977171 RMS(Int)=  0.00012063
 Iteration  2 RMS(Cart)=  0.00015851 RMS(Int)=  0.00003583
 Iteration  3 RMS(Cart)=  0.00000044 RMS(Int)=  0.00003583
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440  -0.00001   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00009   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735  -0.00026   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00047   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114  -0.00008   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690  -0.00029   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00058   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00041   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561   0.00001   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00082   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00052   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750  -0.00019   0.00000   0.00000   0.00000   6.28750
    R1        2.91989   0.00002  -0.00030   0.00020  -0.00005   2.91984
    R2        2.07555  -0.00020   0.00000   0.00002  -0.00002   2.07553
    R3        2.07511  -0.00009   0.00014  -0.00007   0.00008   2.07519
    R4        2.07505  -0.00020   0.00011  -0.00013  -0.00003   2.07502
    R5        2.93226   0.00018  -0.00061   0.00062   0.00000   2.93225
    R6        2.07594   0.00004  -0.00012  -0.00008  -0.00020   2.07574
    R7        2.07517   0.00010  -0.00013  -0.00011  -0.00024   2.07493
    R8        2.87772  -0.00005   0.00027  -0.00023   0.00002   2.87774
    R9        2.06960  -0.00005   0.00012  -0.00002   0.00010   2.06970
   R10        2.07607  -0.00019   0.00007  -0.00037  -0.00030   2.07577
   R11        2.52179   0.00204   0.00060   0.00169   0.00236   2.52415
   R12        2.39300  -0.00062  -0.00016  -0.00021  -0.00032   2.39268
   R13        2.16192   0.00033  -0.00435  -0.00245  -0.00682   2.15510
   R14        7.24943   0.00033  -0.01173   0.00333  -0.00844   7.24099
   R15        2.92458   0.00053  -0.00052   0.00037  -0.00013   2.92445
   R16        2.07220  -0.00016   0.00008   0.00007   0.00015   2.07235
   R17        2.07099  -0.00005   0.00005  -0.00014  -0.00009   2.07090
   R18        2.07638   0.00009   0.00000  -0.00014  -0.00015   2.07623
   R19        2.83588   0.00017  -0.00025   0.00028   0.00004   2.83592
   R20        2.06926   0.00001  -0.00002  -0.00004  -0.00006   2.06919
   R21        2.07814  -0.00008   0.00015  -0.00010   0.00005   2.07820
   R22        2.61611  -0.00012  -0.00015  -0.00009  -0.00023   2.61589
   R23        2.65361  -0.00001   0.00023  -0.00004   0.00019   2.65380
   R24        2.65725   0.00006   0.00011   0.00010   0.00021   2.65746
   R25        2.04232  -0.00007   0.00005  -0.00004   0.00001   2.04233
   R26        2.58494  -0.00008   0.00029  -0.00011   0.00018   2.58512
   R27        1.91241  -0.00005   0.00003  -0.00007  -0.00004   1.91237
   R28        2.53691  -0.00004   0.00010  -0.00015  -0.00005   2.53686
   R29        2.03597  -0.00001  -0.00001   0.00005   0.00004   2.03601
   R30        3.90989   0.00021  -0.00005   0.00178   0.00174   3.91163
   R31        2.94051  -0.00040  -0.00026  -0.00016  -0.00042   2.94009
   R32        2.07358  -0.00004   0.00013  -0.00007   0.00006   2.07364
   R33        2.07311   0.00003  -0.00002  -0.00005  -0.00006   2.07306
   R34        2.07103  -0.00007   0.00009  -0.00005   0.00002   2.07105
   R35        2.84269  -0.00054   0.00000  -0.00004  -0.00002   2.84267
   R36        2.07036   0.00010  -0.00012  -0.00002  -0.00015   2.07022
   R37        2.07567  -0.00006   0.00018  -0.00001   0.00016   2.07583
   R38        2.61970  -0.00084  -0.00006  -0.00021  -0.00025   2.61946
   R39        2.65086   0.00053  -0.00008   0.00037   0.00027   2.65113
   R40        2.65557  -0.00055   0.00023   0.00005   0.00031   2.65588
   R41        2.03800  -0.00007   0.00003  -0.00003   0.00000   2.03800
   R42        2.59010  -0.00002   0.00029  -0.00022   0.00005   2.59015
   R43        1.91473  -0.00006   0.00002  -0.00005  -0.00003   1.91470
   R44        2.53692   0.00001  -0.00006  -0.00005  -0.00010   2.53682
   R45        2.03763   0.00003   0.00000  -0.00001  -0.00001   2.03762
   R46        3.92841  -0.00049   0.00162   0.00105   0.00269   3.93111
   R47        1.83430  -0.00016   0.00075  -0.00026   0.00049   1.83479
   R48        2.42667  -0.00029   0.00088   0.00635   0.00722   2.43389
   R49        3.65021   0.00023  -0.00104  -0.00084  -0.00189   3.64832
   R50        2.06733   0.00000  -0.00002  -0.00013  -0.00018   2.06715
   R51        2.07622  -0.00003   0.00006  -0.00017  -0.00010   2.07613
   R52        2.07272  -0.00005  -0.00015  -0.00005  -0.00021   2.07251
   R53        2.91952  -0.00061  -0.00022   0.00022   0.00005   2.91957
   R54        2.07430   0.00007  -0.00011  -0.00002  -0.00012   2.07418
   R55        2.07660   0.00002  -0.00010  -0.00004  -0.00014   2.07647
   R56        2.94636   0.00037  -0.00046   0.00027  -0.00018   2.94619
   R57        2.07341  -0.00013   0.00003  -0.00007  -0.00004   2.07337
   R58        2.07169  -0.00008   0.00006  -0.00017  -0.00011   2.07158
   R59        2.86560   0.00033  -0.00043   0.00067   0.00021   2.86581
   R60        2.42673  -0.00064  -0.00069  -0.00005  -0.00075   2.42597
   R61        2.53365  -0.00001   0.00011   0.00037   0.00048   2.53414
   R62        3.72080  -0.00044  -0.00193   0.00045  -0.00150   3.71931
   R63        1.96725  -0.00069  -0.00089   0.00031  -0.00058   1.96667
   R64        1.91313   0.00004  -0.00004  -0.00010  -0.00014   1.91299
    A1        1.93681  -0.00002  -0.00043   0.00037  -0.00006   1.93675
    A2        1.93420  -0.00002   0.00034  -0.00008   0.00024   1.93444
    A3        1.93892  -0.00004   0.00016  -0.00005   0.00011   1.93903
    A4        1.88120   0.00007  -0.00030  -0.00010  -0.00039   1.88080
    A5        1.88794   0.00000   0.00006  -0.00005   0.00004   1.88798
    A6        1.88261   0.00002   0.00015  -0.00010   0.00005   1.88267
    A7        1.98744   0.00002  -0.00100   0.00066  -0.00040   1.98704
    A8        1.90777   0.00009  -0.00005  -0.00009  -0.00013   1.90765
    A9        1.91946  -0.00001   0.00011  -0.00001   0.00012   1.91958
   A10        1.88243  -0.00010   0.00086  -0.00029   0.00059   1.88301
   A11        1.89760   0.00003   0.00013   0.00010   0.00025   1.89784
   A12        1.86490  -0.00004   0.00003  -0.00045  -0.00043   1.86447
   A13        1.98083  -0.00014  -0.00088  -0.00014  -0.00106   1.97977
   A14        1.92992   0.00003   0.00009  -0.00010  -0.00003   1.92989
   A15        1.90084  -0.00007   0.00119  -0.00001   0.00121   1.90205
   A16        1.87978   0.00007   0.00020   0.00048   0.00070   1.88048
   A17        1.88111   0.00012  -0.00046  -0.00025  -0.00070   1.88041
   A18        1.88875   0.00000  -0.00013   0.00002  -0.00012   1.88863
   A19        2.00883  -0.00022  -0.00081  -0.00079  -0.00154   2.00729
   A20        2.12656  -0.00005   0.00079   0.00059   0.00134   2.12790
   A21        2.14775   0.00027   0.00002   0.00017   0.00018   2.14793
   A22        2.07490  -0.00007  -0.00078  -0.00078  -0.00178   2.07312
   A23        1.40884  -0.00015   0.00204   0.00062   0.00263   1.41147
   A24        1.93974   0.00002   0.00003   0.00039   0.00042   1.94017
   A25        1.92420   0.00013  -0.00030   0.00037   0.00007   1.92427
   A26        1.95556   0.00005  -0.00046  -0.00009  -0.00055   1.95501
   A27        1.88615  -0.00008   0.00009  -0.00046  -0.00036   1.88578
   A28        1.88773  -0.00005   0.00053  -0.00005   0.00048   1.88821
   A29        1.86760  -0.00007   0.00013  -0.00021  -0.00007   1.86753
   A30        1.95736   0.00028  -0.00072   0.00103   0.00032   1.95769
   A31        1.91666  -0.00008   0.00009   0.00016   0.00025   1.91690
   A32        1.91262   0.00006  -0.00018  -0.00001  -0.00019   1.91243
   A33        1.88999  -0.00015   0.00053  -0.00040   0.00014   1.89013
   A34        1.92578  -0.00009   0.00001  -0.00037  -0.00036   1.92542
   A35        1.85870  -0.00003   0.00033  -0.00049  -0.00017   1.85853
   A36        2.31284  -0.00031   0.00015  -0.00002   0.00014   2.31298
   A37        2.13428   0.00048  -0.00037   0.00029  -0.00008   2.13420
   A38        1.83565  -0.00017   0.00021  -0.00018   0.00003   1.83568
   A39        1.90633   0.00019  -0.00003   0.00018   0.00014   1.90647
   A40        2.25986  -0.00016  -0.00036  -0.00055  -0.00092   2.25894
   A41        2.11691  -0.00003   0.00041   0.00040   0.00081   2.11772
   A42        1.90104   0.00012  -0.00026   0.00009  -0.00017   1.90087
   A43        2.18702  -0.00007   0.00002  -0.00010  -0.00007   2.18695
   A44        2.19505  -0.00005   0.00022  -0.00003   0.00019   2.19524
   A45        1.91332   0.00002   0.00006   0.00009   0.00016   1.91348
   A46        2.16900  -0.00002  -0.00001  -0.00003  -0.00004   2.16896
   A47        2.20082   0.00001  -0.00005  -0.00007  -0.00012   2.20070
   A48        1.86843  -0.00015   0.00001  -0.00019  -0.00018   1.86826
   A49        2.16235  -0.00006  -0.00106   0.00034  -0.00070   2.16164
   A50        2.25113   0.00022   0.00111  -0.00024   0.00086   2.25198
   A51        1.94604   0.00006   0.00008   0.00049   0.00057   1.94660
   A52        1.93436  -0.00003   0.00033   0.00007   0.00039   1.93475
   A53        1.92196   0.00003  -0.00015   0.00013  -0.00001   1.92195
   A54        1.89175   0.00000  -0.00027  -0.00028  -0.00056   1.89118
   A55        1.88363  -0.00005  -0.00003  -0.00026  -0.00028   1.88335
   A56        1.88421  -0.00002   0.00003  -0.00018  -0.00015   1.88405
   A57        1.96023  -0.00070   0.00075   0.00032   0.00111   1.96135
   A58        1.90714  -0.00004   0.00006  -0.00008  -0.00002   1.90712
   A59        1.91180   0.00051  -0.00031   0.00044   0.00010   1.91190
   A60        1.89950   0.00022  -0.00011  -0.00045  -0.00057   1.89893
   A61        1.92413   0.00017  -0.00028   0.00006  -0.00023   1.92391
   A62        1.85811  -0.00013  -0.00016  -0.00033  -0.00049   1.85763
   A63        2.29683  -0.00096   0.00056   0.00084   0.00144   2.29826
   A64        2.15514   0.00087  -0.00057  -0.00074  -0.00134   2.15380
   A65        1.82676   0.00009  -0.00007   0.00009   0.00002   1.82677
   A66        1.91628   0.00012   0.00010   0.00000   0.00012   1.91640
   A67        2.24215  -0.00004   0.00021   0.00025   0.00045   2.24260
   A68        2.12471  -0.00008  -0.00032  -0.00027  -0.00060   2.12411
   A69        1.90568  -0.00023   0.00010  -0.00023  -0.00013   1.90555
   A70        2.18876   0.00007   0.00007   0.00002   0.00008   2.18884
   A71        2.18859   0.00016  -0.00019   0.00018  -0.00001   2.18858
   A72        1.91373  -0.00024  -0.00008   0.00023   0.00018   1.91391
   A73        2.16984   0.00010   0.00009  -0.00010  -0.00002   2.16982
   A74        2.19954   0.00013  -0.00001  -0.00012  -0.00014   2.19940
   A75        1.86216   0.00025  -0.00004  -0.00007  -0.00015   1.86200
   A76        2.14616  -0.00118  -0.00180  -0.00012  -0.00192   2.14425
   A77        2.21010   0.00093  -0.00027  -0.00242  -0.00279   2.20731
   A78        2.02970  -0.00048   0.00217   0.00104   0.00335   2.03304
   A79        2.28385  -0.00043  -0.00237  -0.00175  -0.00410   2.27976
   A80        1.91606   0.00089   0.00052   0.00222   0.00254   1.91860
   A81        1.02704   0.00086  -0.00151  -0.00281  -0.00432   1.02272
   A82        2.97529   0.00062   0.00585   0.00136   0.00713   2.98242
   A83        1.88753  -0.00008   0.00017   0.00020   0.00038   1.88792
   A84        1.88028  -0.00005  -0.00003  -0.00024  -0.00023   1.88005
   A85        1.95306   0.00019  -0.00044   0.00035  -0.00009   1.95298
   A86        1.87541   0.00001   0.00025  -0.00014   0.00010   1.87552
   A87        1.93741   0.00001  -0.00023  -0.00005  -0.00031   1.93710
   A88        1.92736  -0.00008   0.00031  -0.00015   0.00016   1.92751
   A89        1.91526  -0.00031   0.00014   0.00011   0.00027   1.91553
   A90        1.91537  -0.00047  -0.00031   0.00026  -0.00007   1.91529
   A91        1.98226   0.00145  -0.00081   0.00019  -0.00061   1.98165
   A92        1.86792   0.00022  -0.00011  -0.00033  -0.00044   1.86748
   A93        1.88043  -0.00047   0.00054   0.00023   0.00077   1.88120
   A94        1.89889  -0.00049   0.00060  -0.00050   0.00010   1.89898
   A95        1.91308   0.00066   0.00033   0.00009   0.00045   1.91354
   A96        1.91795  -0.00082   0.00051  -0.00025   0.00028   1.91823
   A97        1.92723   0.00024  -0.00087  -0.00055  -0.00151   1.92571
   A98        1.88576   0.00003  -0.00048  -0.00004  -0.00053   1.88523
   A99        1.92406  -0.00019  -0.00059   0.00047  -0.00011   1.92395
   A100       1.89522   0.00007   0.00112   0.00030   0.00145   1.89667
   A101       2.10638  -0.00190   0.00053   0.00029   0.00085   2.10723
   A102       2.08225   0.00120  -0.00051   0.00037  -0.00016   2.08209
   A103       2.09262   0.00069  -0.00003  -0.00054  -0.00058   2.09204
   A104       3.05742  -0.01152  -0.00169  -0.00294  -0.00473   3.05269
   A105       2.08611  -0.00004  -0.00066  -0.00034  -0.00100   2.08511
   A106       2.10369  -0.00002   0.00068   0.00004   0.00072   2.10440
   A107       2.07632   0.00002   0.00028   0.00029   0.00056   2.07688
   A108       1.72239   0.00085   0.00120   0.00016   0.00135   1.72374
   A109       1.85008  -0.00023  -0.00192  -0.00077  -0.00268   1.84740
   A110       1.92295  -0.00119   0.00012  -0.00260  -0.00251   1.92044
   A111       2.11759   0.00005  -0.00252  -0.00094  -0.00347   2.11412
   A112       1.95853  -0.00135  -0.00122  -0.00003  -0.00118   1.95735
   A113       1.87821   0.00161   0.00403   0.00332   0.00731   1.88551
    D1       -0.97751   0.00006   0.00277   0.00231   0.00508  -0.97243
    D2        1.12884   0.00001   0.00317   0.00232   0.00547   1.13432
    D3       -3.11210   0.00000   0.00323   0.00172   0.00495  -3.10715
    D4       -3.06696   0.00000   0.00321   0.00225   0.00546  -3.06151
    D5       -0.96062  -0.00005   0.00360   0.00226   0.00585  -0.95477
    D6        1.08163  -0.00005   0.00366   0.00166   0.00533   1.08696
    D7        1.12359   0.00001   0.00268   0.00246   0.00516   1.12875
    D8       -3.05325  -0.00004   0.00307   0.00247   0.00555  -3.04769
    D9       -1.01100  -0.00004   0.00314   0.00187   0.00503  -1.00597
   D10       -1.07741   0.00004  -0.00076  -0.00273  -0.00349  -1.08090
   D11        1.03713   0.00005  -0.00106  -0.00228  -0.00335   1.03378
   D12        3.11039   0.00002  -0.00044  -0.00232  -0.00276   3.10763
   D13        3.08530  -0.00002  -0.00066  -0.00284  -0.00349   3.08180
   D14       -1.08335   0.00000  -0.00096  -0.00239  -0.00335  -1.08670
   D15        0.98991  -0.00004  -0.00034  -0.00243  -0.00276   0.98715
   D16        1.06917   0.00006  -0.00122  -0.00222  -0.00343   1.06574
   D17       -3.09947   0.00008  -0.00151  -0.00176  -0.00329  -3.10276
   D18       -1.02622   0.00005  -0.00089  -0.00180  -0.00270  -1.02892
   D19       -1.03448   0.00006  -0.00328   0.00070  -0.00261  -1.03710
   D20        2.09758   0.00010  -0.00237  -0.00253  -0.00496   2.09262
   D21        3.10626   0.00006  -0.00295   0.00057  -0.00239   3.10387
   D22       -0.04486   0.00010  -0.00204  -0.00267  -0.00474  -0.04960
   D23        1.07206  -0.00003  -0.00266   0.00042  -0.00224   1.06982
   D24       -2.07906   0.00000  -0.00175  -0.00281  -0.00459  -2.08365
   D25       -3.08869   0.00003  -0.00271  -0.00397  -0.00682  -3.09551
   D26        0.06256  -0.00001  -0.00364  -0.00070  -0.00445   0.05811
   D27        2.94895  -0.00033  -0.00005   0.00413   0.00399   2.95294
   D28       -0.20293  -0.00030   0.00093   0.00063   0.00144  -0.20149
   D29       -2.11389  -0.00022   0.02597   0.01503   0.04098  -2.07290
   D30        1.04208   0.00025   0.00098   0.00273   0.00373   1.04580
   D31       -0.98748   0.00003   0.00943   0.00556   0.01499  -0.97248
   D32        1.11480  -0.00003   0.00969   0.00585   0.01554   1.13034
   D33       -3.13244  -0.00008   0.01003   0.00534   0.01537  -3.11707
   D34       -3.07848   0.00003   0.00948   0.00565   0.01513  -3.06335
   D35       -0.97621  -0.00003   0.00974   0.00594   0.01568  -0.96053
   D36        1.05974  -0.00008   0.01009   0.00542   0.01551   1.07525
   D37        1.12674   0.00001   0.00981   0.00572   0.01553   1.14227
   D38       -3.05417  -0.00005   0.01007   0.00601   0.01608  -3.03809
   D39       -1.01823  -0.00010   0.01041   0.00550   0.01591  -1.00232
   D40        2.18666  -0.00020  -0.00121   0.00634   0.00514   2.19179
   D41       -0.91939  -0.00015  -0.00132   0.00262   0.00131  -0.91808
   D42        0.06899  -0.00017  -0.00122   0.00575   0.00453   0.07352
   D43       -3.03705  -0.00012  -0.00133   0.00203   0.00070  -3.03635
   D44       -1.95901   0.00000  -0.00193   0.00678   0.00485  -1.95416
   D45        1.21813   0.00005  -0.00204   0.00306   0.00102   1.21915
   D46       -3.10722   0.00025  -0.00049  -0.00041  -0.00090  -3.10813
   D47        0.04874   0.00003  -0.00190  -0.00219  -0.00409   0.04465
   D48        0.00323   0.00021  -0.00040   0.00285   0.00245   0.00568
   D49       -3.12399  -0.00001  -0.00181   0.00107  -0.00073  -3.12472
   D50        3.11235  -0.00018   0.00035   0.00002   0.00037   3.11272
   D51       -0.01665  -0.00005   0.00126   0.00290   0.00416  -0.01249
   D52       -0.00210  -0.00013   0.00027  -0.00282  -0.00256  -0.00465
   D53       -3.13110   0.00000   0.00118   0.00006   0.00124  -3.12986
   D54       -0.00323  -0.00022   0.00040  -0.00187  -0.00147  -0.00470
   D55       -3.09484  -0.00037  -0.00079  -0.00026  -0.00105  -3.09589
   D56        3.12538  -0.00002   0.00166  -0.00027   0.00139   3.12677
   D57        0.03377  -0.00018   0.00048   0.00133   0.00181   0.03558
   D58        0.00014  -0.00001  -0.00003   0.00176   0.00174   0.00188
   D59        3.13286   0.00014   0.00002   0.00120   0.00123   3.13409
   D60        3.12907  -0.00014  -0.00094  -0.00114  -0.00208   3.12699
   D61       -0.02139   0.00001  -0.00089  -0.00170  -0.00259  -0.02398
   D62        0.00187   0.00014  -0.00022   0.00005  -0.00018   0.00169
   D63        3.09009   0.00029   0.00095  -0.00165  -0.00069   3.08940
   D64       -3.13066  -0.00001  -0.00028   0.00062   0.00034  -3.13031
   D65       -0.04244   0.00014   0.00090  -0.00107  -0.00017  -0.04261
   D66        2.74825   0.00074  -0.00355  -0.00877  -0.01234   2.73591
   D67        0.54517   0.00039  -0.00054  -0.00749  -0.00804   0.53713
   D68       -1.48206  -0.00079  -0.00429  -0.00967  -0.01392  -1.49598
   D69       -0.33186   0.00057  -0.00495  -0.00680  -0.01177  -0.34363
   D70       -2.53494   0.00021  -0.00193  -0.00552  -0.00748  -2.54242
   D71        1.72101  -0.00097  -0.00569  -0.00771  -0.01335   1.70766
   D72       -1.03409  -0.00013   0.00181  -0.00233  -0.00050  -1.03459
   D73        3.13946   0.00008   0.00141  -0.00192  -0.00050   3.13896
   D74        1.11015  -0.00003   0.00175  -0.00172   0.00004   1.11019
   D75        1.07497  -0.00011   0.00174  -0.00231  -0.00057   1.07441
   D76       -1.03466   0.00010   0.00135  -0.00190  -0.00056  -1.03523
   D77       -3.06397   0.00000   0.00169  -0.00171  -0.00002  -3.06400
   D78       -3.12453  -0.00013   0.00189  -0.00240  -0.00051  -3.12504
   D79        1.04902   0.00007   0.00150  -0.00199  -0.00051   1.04851
   D80       -0.98029  -0.00003   0.00184  -0.00180   0.00003  -0.98026
   D81       -1.52288   0.00044  -0.00561  -0.01049  -0.01613  -1.53901
   D82        1.50100   0.00046  -0.00660  -0.00801  -0.01463   1.48636
   D83        0.59115   0.00009  -0.00512  -0.01069  -0.01582   0.57533
   D84       -2.66816   0.00011  -0.00611  -0.00821  -0.01432  -2.68248
   D85        2.62302   0.00015  -0.00554  -0.01132  -0.01687   2.60616
   D86       -0.63628   0.00017  -0.00653  -0.00883  -0.01537  -0.65165
   D87        3.02378   0.00001  -0.00011   0.00284   0.00276   3.02654
   D88       -0.12824   0.00003  -0.00154   0.00097  -0.00056  -0.12880
   D89       -0.01638  -0.00006   0.00078   0.00076   0.00156  -0.01483
   D90        3.11478  -0.00004  -0.00065  -0.00111  -0.00176   3.11302
   D91       -3.04171   0.00004   0.00012  -0.00238  -0.00228  -3.04399
   D92        0.11818   0.00005   0.00125  -0.00062   0.00062   0.11880
   D93        0.00897  -0.00003  -0.00060  -0.00040  -0.00101   0.00797
   D94       -3.11432  -0.00002   0.00053   0.00135   0.00189  -3.11243
   D95        0.01799   0.00012  -0.00069  -0.00085  -0.00155   0.01643
   D96       -2.76655  -0.00013   0.00498   0.00658   0.01155  -2.75499
   D97       -3.11401   0.00011   0.00063   0.00087   0.00149  -3.11251
   D98        0.38465  -0.00014   0.00630   0.00830   0.01460   0.39925
   D99        0.00197   0.00010   0.00019  -0.00011   0.00008   0.00205
   D100       3.13128  -0.00007   0.00026   0.00102   0.00129   3.13257
   D101       3.12527   0.00009  -0.00094  -0.00187  -0.00282   3.12245
   D102      -0.02861  -0.00008  -0.00086  -0.00074  -0.00160  -0.03021
   D103      -0.01201  -0.00013   0.00030   0.00058   0.00089  -0.01112
   D104       2.75550  -0.00044  -0.00604  -0.00656  -0.01257   2.74294
   D105      -3.14106   0.00004   0.00022  -0.00057  -0.00035  -3.14141
   D106      -0.37354  -0.00027  -0.00611  -0.00772  -0.01381  -0.38736
   D107       1.12226  -0.00020  -0.00148   0.00063  -0.00084   1.12141
   D108       3.12589   0.00016  -0.00413  -0.00063  -0.00475   3.12114
   D109      -0.90335   0.00120  -0.00181   0.00354   0.00175  -0.90160
   D110      -1.58899  -0.00023   0.00541   0.00896   0.01434  -1.57465
   D111       0.41464   0.00014   0.00276   0.00769   0.01043   0.42507
   D112       2.66859   0.00118   0.00508   0.01186   0.01693   2.68551
   D113      -0.72691   0.00013  -0.00614  -0.00343  -0.00932  -0.73623
   D114       2.02865   0.00025  -0.00475   0.00241  -0.00224   2.02641
   D115      -2.79367  -0.00024  -0.01924  -0.00888  -0.02820  -2.82187
   D116       0.65539  -0.00011  -0.01962  -0.01271  -0.03235   0.62304
   D117       2.50578   0.00075   0.00017  -0.00203  -0.00184   2.50394
   D118       0.56835  -0.00020   0.00146  -0.00114   0.00031   0.56866
   D119      -1.72013   0.00004   0.00133  -0.00381  -0.00253  -1.72266
   D120      -1.00273   0.00064   0.00182   0.00338   0.00514  -0.99759
   D121      -2.94016  -0.00031   0.00312   0.00427   0.00729  -2.93287
   D122       1.05455  -0.00006   0.00298   0.00161   0.00445   1.05900
   D123       3.11715  -0.00015   0.00142  -0.00426  -0.00283   3.11432
   D124       1.06924   0.00004   0.00165  -0.00408  -0.00241   1.06682
   D125      -1.06033   0.00000   0.00167  -0.00375  -0.00206  -1.06239
   D126      -1.05544  -0.00012   0.00117  -0.00379  -0.00262  -1.05805
   D127      -3.10335   0.00007   0.00140  -0.00361  -0.00220  -3.10555
   D128       1.05027   0.00003   0.00142  -0.00329  -0.00185   1.04842
   D129       1.02271  -0.00016   0.00153  -0.00409  -0.00258   1.02012
   D130      -1.02521   0.00003   0.00177  -0.00391  -0.00217  -1.02738
   D131       3.12841   0.00000   0.00178  -0.00359  -0.00182   3.12660
   D132      -1.03232  -0.00032   0.00082  -0.00272  -0.00191  -1.03423
   D133      -3.10222  -0.00025   0.00090  -0.00257  -0.00171  -3.10393
   D134       1.09069   0.00003  -0.00026  -0.00243  -0.00273   1.08795
   D135       1.09290  -0.00010   0.00087  -0.00229  -0.00142   1.09148
   D136      -0.97700  -0.00004   0.00094  -0.00215  -0.00121  -0.97822
   D137      -3.06728   0.00025  -0.00022  -0.00201  -0.00224  -3.06953
   D138       3.11218  -0.00035   0.00133  -0.00281  -0.00148   3.11071
   D139       1.04228  -0.00028   0.00140  -0.00267  -0.00127   1.04101
   D140      -1.04800   0.00000   0.00024  -0.00253  -0.00230  -1.05030
   D141       1.30299  -0.00129  -0.00431   0.00205  -0.00228   1.30071
   D142      -1.77181  -0.00115  -0.00408   0.00004  -0.00403  -1.77584
   D143      -2.86370  -0.00043  -0.00486   0.00211  -0.00278  -2.86648
   D144       0.34468  -0.00029  -0.00463   0.00010  -0.00453   0.34016
   D145      -0.80095  -0.00047  -0.00511   0.00251  -0.00261  -0.80356
   D146       2.40743  -0.00033  -0.00489   0.00050  -0.00436   2.40307
   D147      -3.12842  -0.00158  -0.03259   0.02740  -0.00508  -3.13350
   D148      -0.05401  -0.00170  -0.03284   0.02946  -0.00331  -0.05732
   D149       2.88653  -0.00027   0.00001   0.00272   0.00271   2.88924
   D150      -0.05559  -0.00009  -0.00165   0.00270   0.00103  -0.05455
   D151      -0.18881  -0.00003   0.00021   0.00069   0.00092  -0.18789
   D152      -3.13092   0.00015  -0.00145   0.00068  -0.00076  -3.13168
   D153       1.99171  -0.00106   0.03522  -0.02960   0.00566   1.99737
   D154      -2.39087  -0.00141   0.03609  -0.03087   0.00527  -2.38560
   D155      -0.01782  -0.00106   0.03520  -0.02917   0.00611  -0.01171
         Item               Value     Threshold  Converged?
 Maximum Force            0.011418     0.000450     NO 
 RMS     Force            0.000755     0.000300     NO 
 Maximum Displacement     0.052361     0.001800     NO 
 RMS     Displacement     0.009902     0.001200     NO 
 Predicted change in Energy=-3.645427D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.178530    0.803421    1.072299
      2          6           0       -4.686126    1.245558   -0.318471
      3          6           0       -4.835364    0.079803   -1.331615
      4          6           0       -3.521986   -0.626755   -1.639565
      5          8           0       -2.568694    0.153329   -2.156153
      6          8           0       -3.354353   -1.859826   -1.405957
      7          6           0       -1.255128    5.058647    1.634870
      8          6           0       -1.109108    4.569653    0.173884
      9          6           0       -0.314541    3.300140    0.078424
     10          6           0       -0.584251    2.068248   -0.492448
     11          7           0        0.957570    3.166160    0.658017
     12          6           0        1.413405    1.895247    0.438052
     13          7           0        0.498356    1.201942   -0.257780
     14          6           0        6.012201    1.127598    1.273385
     15          6           0        5.910461   -0.371926    0.871285
     16          6           0        4.737013   -0.644952   -0.029449
     17          6           0        3.416425   -0.962204    0.247736
     18          7           0        4.778919   -0.484550   -1.422535
     19          6           0        3.525483   -0.690566   -1.937448
     20          7           0        2.669848   -0.975058   -0.942932
     21          1           0       -4.825917    0.024803    1.497688
     22          1           0       -4.168688    1.649935    1.771752
     23          1           0       -3.157326    0.404410    1.011862
     24          1           0       -5.667720    1.726597   -0.210628
     25          1           0       -4.008530    1.997751   -0.743548
     26          1           0       -5.537669   -0.670927   -0.953840
     27          1           0       -5.231755    0.476056   -2.276309
     28          1           0       -1.695687    4.281112    2.270457
     29          1           0       -1.905072    5.939986    1.676751
     30          1           0       -0.289407    5.350692    2.069869
     31          1           0       -2.098936    4.388960   -0.258030
     32          1           0       -0.642717    5.358667   -0.433858
     33          1           0       -1.451360    1.745688   -1.051114
     34          1           0        1.447045    3.890280    1.168090
     35          1           0        2.369260    1.527177    0.772240
     36          1           0        6.115793    1.774486    0.393089
     37          1           0        5.122148    1.443512    1.831459
     38          1           0        6.886922    1.287617    1.913985
     39          1           0        5.811257   -0.982726    1.775292
     40          1           0        6.843919   -0.686089    0.384844
     41          1           0        2.966372   -1.188443    1.201336
     42          1           0        5.607963   -0.270237   -1.964166
     43          1           0        3.279298   -0.619772   -2.984841
     44          8           0       -0.368378   -0.726707   -2.650204
     45          1           0       -0.201534   -1.200159   -3.481294
     46          1           0       -1.574127   -0.318853   -2.453583
     47          6           0       -2.405849   -1.602254    3.427612
     48          1           0       -2.827648   -1.332494    2.455032
     49          1           0       -2.959312   -2.469823    3.812331
     50          1           0       -2.586928   -0.765880    4.113539
     51          6           0       -0.894002   -1.906838    3.335511
     52          1           0       -0.502271   -2.145485    4.332676
     53          1           0       -0.356536   -1.015156    2.984176
     54          6           0       -0.555810   -3.101476    2.392578
     55          1           0       -1.061004   -4.007589    2.749712
     56          1           0        0.524116   -3.289656    2.401175
     57          6           0       -0.982777   -2.788432    0.971474
     58          8           0       -0.310379   -1.966223    0.250419
     59          7           0       -2.116849   -3.321950    0.494462
     60          1           0       -2.532522   -2.942524   -0.380949
     61          1           0       -2.659953   -3.964778    1.057115
     62         30           0        0.603965   -0.734167   -0.982348
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1751589      0.1060545      0.0900009
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2952.0878769543 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19668 LenP2D=   73806.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.64D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001438   -0.000071    0.000107 Ang=  -0.17 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48289783     A.U. after   10 cycles
            NFock= 10  Conv=0.41D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19668 LenP2D=   73806.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000116405    0.000006302    0.000252938
      3        6          -0.000032311   -0.000453448   -0.000680236
      4        6          -0.000777719   -0.001725180    0.000874065
      5        8           0.000436203    0.000992299    0.000085658
      6        8          -0.000510233    0.000730851   -0.000033172
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000038760   -0.000112262   -0.000076305
      9        6           0.000439315    0.000369211   -0.000208174
     10        6          -0.000151083   -0.000019250    0.000334005
     11        7          -0.000090842   -0.000439301   -0.000090223
     12        6           0.000002350    0.000208027   -0.000083652
     13        7          -0.000423446   -0.000025953   -0.000010970
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000074992    0.000005009   -0.000184427
     16        6          -0.000001020    0.000394229    0.000306252
     17        6          -0.000031292   -0.000367080    0.000037307
     18        7          -0.000119537   -0.000179849   -0.000675183
     19        6           0.000301191    0.000023848    0.000299972
     20        7          -0.000232072    0.000300540    0.000333001
     21        1           0.000148267    0.000082368   -0.000111845
     22        1           0.000101986   -0.000034510   -0.000146142
     23        1          -0.000189810    0.000029731   -0.000058457
     24        1          -0.000148511   -0.000045881   -0.000138128
     25        1           0.000018126    0.000194172   -0.000081270
     26        1           0.000034295    0.000096052    0.000028916
     27        1          -0.000043127    0.000142121    0.000178929
     28        1           0.000015348    0.000191733   -0.000115274
     29        1           0.000097160    0.000043462    0.000089518
     30        1           0.000081949   -0.000059710    0.000197264
     31        1           0.000039464   -0.000126652   -0.000095525
     32        1          -0.000192064   -0.000037567   -0.000076333
     33        1           0.000125360    0.000075535   -0.000036226
     34        1          -0.000023092   -0.000024232    0.000004222
     35        1          -0.000005840    0.000005657    0.000009251
     36        1           0.000057393   -0.000026084    0.000054281
     37        1          -0.000068435   -0.000026294    0.000026862
     38        1          -0.000076663    0.000003058   -0.000027702
     39        1           0.000026469   -0.000114205    0.000123075
     40        1          -0.000106891   -0.000026873    0.000000123
     41        1           0.000047784    0.000091747   -0.000027297
     42        1          -0.000030284    0.000023920    0.000074148
     43        1           0.000005749    0.000002171   -0.000037931
     44        8           0.001015747    0.000343220   -0.000081622
     45        1          -0.000810621   -0.000179607    0.000214966
     46        1           0.000737124   -0.000218370   -0.000985154
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000145560    0.000031778    0.000004829
     49        1          -0.000053080    0.000014734   -0.000065189
     50        1           0.000022640   -0.000012062    0.000068963
     51        6          -0.000322609    0.000242632   -0.000152043
     52        1          -0.000027156   -0.000104265    0.000094205
     53        1           0.000131990   -0.000026627   -0.000061946
     54        6           0.000096348   -0.000408113    0.000208795
     55        1           0.000127184    0.000078433    0.000007723
     56        1          -0.000002518    0.000167239   -0.000121297
     57        6          -0.004065565   -0.000948722   -0.005247133
     58        8           0.006587986    0.000966341    0.008534400
     59        7           0.000056975    0.000390971   -0.000985212
     60        1           0.000028669   -0.000159359    0.000746343
     61        1          -0.000070034   -0.000000550    0.000067003
     62       30          -0.002108618   -0.000531635   -0.003442963
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008534400 RMS     0.001022332

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011844077 RMS     0.000767758
 Search for a local minimum.
 Step number  59 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   53   54   56   57   58
                                                     59
 DE= -5.17D-05 DEPred=-3.65D-05 R= 1.42D+00
 TightC=F SS=  1.41D+00  RLast= 1.05D-01 DXNew= 4.7009D+00 3.1356D-01
 Trust test= 1.42D+00 RLast= 1.05D-01 DXMaxT set to 2.80D+00
 ITU=  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1
 ITU=  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00020   0.00060   0.00192   0.00244   0.00257
     Eigenvalues ---    0.00277   0.00316   0.00356   0.00377   0.00572
     Eigenvalues ---    0.00624   0.00853   0.01070   0.01181   0.01427
     Eigenvalues ---    0.01656   0.01692   0.01812   0.01943   0.02131
     Eigenvalues ---    0.02305   0.02318   0.02363   0.02403   0.02556
     Eigenvalues ---    0.02609   0.02691   0.02726   0.02861   0.02949
     Eigenvalues ---    0.03160   0.03373   0.03620   0.03670   0.03836
     Eigenvalues ---    0.04045   0.04369   0.04483   0.04609   0.04662
     Eigenvalues ---    0.04743   0.04939   0.05070   0.05287   0.05337
     Eigenvalues ---    0.05374   0.05411   0.05455   0.05479   0.05510
     Eigenvalues ---    0.05564   0.05587   0.05615   0.05651   0.05744
     Eigenvalues ---    0.06588   0.06973   0.08460   0.08477   0.08656
     Eigenvalues ---    0.08907   0.08972   0.09292   0.09445   0.09457
     Eigenvalues ---    0.09944   0.11702   0.11949   0.12129   0.12466
     Eigenvalues ---    0.12785   0.12894   0.12955   0.13948   0.14259
     Eigenvalues ---    0.15195   0.15578   0.15666   0.15823   0.15956
     Eigenvalues ---    0.15970   0.15991   0.15994   0.15999   0.16000
     Eigenvalues ---    0.16003   0.16010   0.16016   0.16029   0.16044
     Eigenvalues ---    0.16087   0.16095   0.16136   0.16178   0.16366
     Eigenvalues ---    0.16679   0.17153   0.17600   0.19305   0.19374
     Eigenvalues ---    0.19958   0.21734   0.22059   0.22498   0.22594
     Eigenvalues ---    0.22730   0.23107   0.23787   0.23894   0.24135
     Eigenvalues ---    0.24279   0.25438   0.26007   0.27633   0.28028
     Eigenvalues ---    0.28456   0.28694   0.28857   0.29155   0.29618
     Eigenvalues ---    0.31075   0.31245   0.32542   0.32717   0.35415
     Eigenvalues ---    0.36691   0.36872   0.37022   0.37078   0.37129
     Eigenvalues ---    0.37182   0.37205   0.37215   0.37221   0.37226
     Eigenvalues ---    0.37227   0.37228   0.37229   0.37230   0.37231
     Eigenvalues ---    0.37232   0.37234   0.37240   0.37244   0.37252
     Eigenvalues ---    0.37257   0.37267   0.37282   0.37293   0.37376
     Eigenvalues ---    0.37562   0.38206   0.38979   0.41324   0.43112
     Eigenvalues ---    0.43441   0.43933   0.45945   0.47307   0.47665
     Eigenvalues ---    0.47698   0.47721   0.48207   0.50583   0.51144
     Eigenvalues ---    0.58416   0.59611   0.59877   0.60946   0.61313
     Eigenvalues ---    0.67812   0.77089   1.28005   6.795951000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    59   58   57   56   55
 RFO step:  Lambda=-8.91737793D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.97088   -0.73315   -0.53387    0.23366    0.06248
 Iteration  1 RMS(Cart)=  0.01374393 RMS(Int)=  0.00029971
 Iteration  2 RMS(Cart)=  0.00017734 RMS(Int)=  0.00002762
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00002762
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00002   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00009   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735  -0.00030   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00053   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114  -0.00009   0.00000   0.00000   0.00000   8.99114
    Z7        3.25690  -0.00034   0.00000   0.00000   0.00000   3.25690
   X14       10.67113   0.00056   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00035   0.00000   0.00000   0.00000   1.10936
   Z14        4.16561   0.00001   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00097   0.00000   0.00000   0.00000  -5.76904
   Y47       -3.52321  -0.00054   0.00000   0.00000   0.00000  -3.52321
   Z47        6.28750  -0.00024   0.00000   0.00000   0.00000   6.28750
    R1        2.91984   0.00000  -0.00007  -0.00011  -0.00022   2.91963
    R2        2.07553  -0.00019  -0.00017   0.00009  -0.00006   2.07547
    R3        2.07519  -0.00012   0.00002  -0.00008  -0.00005   2.07514
    R4        2.07502  -0.00019  -0.00017   0.00000  -0.00018   2.07484
    R5        2.93225   0.00012   0.00024   0.00027   0.00050   2.93275
    R6        2.07574   0.00011  -0.00031   0.00023  -0.00008   2.07566
    R7        2.07493   0.00017  -0.00031   0.00011  -0.00019   2.07474
    R8        2.87774  -0.00006  -0.00022  -0.00002  -0.00025   2.87749
    R9        2.06970  -0.00008   0.00004  -0.00005  -0.00001   2.06969
   R10        2.07577  -0.00010  -0.00052  -0.00002  -0.00053   2.07523
   R11        2.52415   0.00150   0.00300   0.00109   0.00408   2.52823
   R12        2.39268  -0.00081  -0.00025  -0.00081  -0.00105   2.39163
   R13        2.15510   0.00062  -0.00702   0.00158  -0.00547   2.14963
   R14        7.24099   0.00025   0.00273   0.00752   0.01026   7.25125
   R15        2.92445   0.00062  -0.00026  -0.00006  -0.00028   2.92417
   R16        2.07235  -0.00020   0.00021  -0.00003   0.00020   2.07256
   R17        2.07090  -0.00002  -0.00017   0.00002  -0.00019   2.07071
   R18        2.07623   0.00015  -0.00019   0.00010  -0.00009   2.07615
   R19        2.83592   0.00022   0.00010   0.00003   0.00019   2.83610
   R20        2.06919   0.00003  -0.00005   0.00007   0.00002   2.06922
   R21        2.07820  -0.00009   0.00000   0.00006   0.00006   2.07825
   R22        2.61589  -0.00003  -0.00015   0.00011  -0.00003   2.61586
   R23        2.65380  -0.00005   0.00017   0.00000   0.00018   2.65399
   R24        2.65746   0.00003   0.00022   0.00002   0.00026   2.65772
   R25        2.04233  -0.00009  -0.00001  -0.00001  -0.00002   2.04231
   R26        2.58512  -0.00008   0.00007  -0.00009   0.00002   2.58514
   R27        1.91237  -0.00002  -0.00007   0.00004  -0.00003   1.91234
   R28        2.53686  -0.00003  -0.00008   0.00017   0.00010   2.53696
   R29        2.03601   0.00000   0.00004   0.00002   0.00006   2.03607
   R30        3.91163   0.00022   0.00257   0.00093   0.00355   3.91518
   R31        2.94009  -0.00041  -0.00030  -0.00060  -0.00092   2.93917
   R32        2.07364  -0.00005   0.00000   0.00005   0.00005   2.07369
   R33        2.07306   0.00006  -0.00008   0.00006   0.00000   2.07306
   R34        2.07105  -0.00007  -0.00002   0.00002   0.00000   2.07104
   R35        2.84267  -0.00056  -0.00008   0.00003  -0.00004   2.84262
   R36        2.07022   0.00016  -0.00020   0.00019  -0.00001   2.07021
   R37        2.07583  -0.00009   0.00009   0.00003   0.00012   2.07596
   R38        2.61946  -0.00079  -0.00034  -0.00002  -0.00035   2.61911
   R39        2.65113   0.00052   0.00038   0.00036   0.00071   2.65184
   R40        2.65588  -0.00055   0.00019   0.00039   0.00060   2.65648
   R41        2.03800  -0.00007   0.00000  -0.00002  -0.00002   2.03798
   R42        2.59015  -0.00005  -0.00003  -0.00031  -0.00036   2.58980
   R43        1.91470  -0.00005  -0.00005  -0.00002  -0.00006   1.91464
   R44        2.53682   0.00006  -0.00011   0.00004  -0.00005   2.53677
   R45        2.03762   0.00004  -0.00003   0.00005   0.00002   2.03764
   R46        3.93111  -0.00062   0.00269   0.00059   0.00330   3.93441
   R47        1.83479  -0.00040   0.00009   0.00065   0.00073   1.83552
   R48        2.43389  -0.00020   0.00894   0.00079   0.00970   2.44358
   R49        3.64832   0.00031  -0.00352   0.00191  -0.00159   3.64673
   R50        2.06715   0.00004  -0.00026   0.00003  -0.00020   2.06696
   R51        2.07613   0.00000  -0.00018  -0.00002  -0.00024   2.07589
   R52        2.07251   0.00003  -0.00027   0.00014  -0.00012   2.07239
   R53        2.91957  -0.00065  -0.00003   0.00001  -0.00002   2.91955
   R54        2.07418   0.00011  -0.00017   0.00022   0.00005   2.07422
   R55        2.07647   0.00007  -0.00018   0.00005  -0.00012   2.07634
   R56        2.94619   0.00045  -0.00008   0.00052   0.00043   2.94662
   R57        2.07337  -0.00013  -0.00007  -0.00013  -0.00020   2.07318
   R58        2.07158  -0.00005  -0.00028   0.00002  -0.00026   2.07132
   R59        2.86581   0.00023   0.00020   0.00000   0.00023   2.86604
   R60        2.42597  -0.00045  -0.00061   0.00008  -0.00049   2.42549
   R61        2.53414  -0.00002   0.00048   0.00007   0.00055   2.53469
   R62        3.71931  -0.00044  -0.00096  -0.00024  -0.00116   3.71815
   R63        1.96667  -0.00073  -0.00047   0.00006  -0.00041   1.96626
   R64        1.91299   0.00008  -0.00016   0.00006  -0.00010   1.91288
    A1        1.93675  -0.00001   0.00002   0.00007   0.00010   1.93684
    A2        1.93444  -0.00006   0.00027  -0.00030  -0.00002   1.93441
    A3        1.93903  -0.00006  -0.00011  -0.00032  -0.00041   1.93861
    A4        1.88080   0.00010  -0.00029   0.00031   0.00001   1.88081
    A5        1.88798   0.00000   0.00007   0.00005   0.00012   1.88810
    A6        1.88267   0.00004   0.00003   0.00020   0.00023   1.88290
    A7        1.98704   0.00003  -0.00042   0.00038  -0.00006   1.98698
    A8        1.90765   0.00011   0.00007   0.00037   0.00046   1.90810
    A9        1.91958  -0.00001  -0.00003  -0.00014  -0.00017   1.91941
   A10        1.88301  -0.00014   0.00047  -0.00031   0.00017   1.88318
   A11        1.89784   0.00002   0.00033  -0.00019   0.00014   1.89799
   A12        1.86447  -0.00002  -0.00043  -0.00014  -0.00057   1.86390
   A13        1.97977   0.00004  -0.00120  -0.00073  -0.00197   1.97780
   A14        1.92989   0.00000  -0.00031  -0.00064  -0.00093   1.92896
   A15        1.90205  -0.00022   0.00119  -0.00032   0.00087   1.90292
   A16        1.88048  -0.00003   0.00068  -0.00009   0.00060   1.88108
   A17        1.88041   0.00017  -0.00042   0.00148   0.00108   1.88148
   A18        1.88863   0.00005   0.00009   0.00041   0.00050   1.88913
   A19        2.00729  -0.00010  -0.00132  -0.00135  -0.00270   2.00459
   A20        2.12790  -0.00018   0.00105   0.00067   0.00175   2.12965
   A21        2.14793   0.00028   0.00023   0.00074   0.00096   2.14889
   A22        2.07312  -0.00010  -0.00168   0.00249   0.00077   2.07389
   A23        1.41147  -0.00014   0.00054  -0.00103  -0.00051   1.41096
   A24        1.94017  -0.00002   0.00047   0.00003   0.00047   1.94064
   A25        1.92427   0.00011  -0.00001  -0.00002  -0.00001   1.92426
   A26        1.95501   0.00012  -0.00060   0.00006  -0.00056   1.95445
   A27        1.88578  -0.00006  -0.00038  -0.00002  -0.00038   1.88540
   A28        1.88821  -0.00007   0.00042   0.00004   0.00043   1.88864
   A29        1.86753  -0.00009   0.00009  -0.00008   0.00004   1.86757
   A30        1.95769   0.00034   0.00031   0.00046   0.00089   1.95857
   A31        1.91690  -0.00010   0.00034   0.00000   0.00032   1.91722
   A32        1.91243   0.00004  -0.00036   0.00005  -0.00035   1.91208
   A33        1.89013  -0.00017   0.00009  -0.00018  -0.00013   1.89000
   A34        1.92542  -0.00011  -0.00026  -0.00008  -0.00036   1.92506
   A35        1.85853  -0.00002  -0.00014  -0.00030  -0.00043   1.85811
   A36        2.31298  -0.00036   0.00016  -0.00047  -0.00032   2.31266
   A37        2.13420   0.00055  -0.00015   0.00043   0.00032   2.13452
   A38        1.83568  -0.00020   0.00004   0.00000   0.00002   1.83570
   A39        1.90647   0.00019   0.00006   0.00011   0.00019   1.90667
   A40        2.25894  -0.00011  -0.00077  -0.00020  -0.00098   2.25796
   A41        2.11772  -0.00008   0.00072   0.00009   0.00080   2.11851
   A42        1.90087   0.00014  -0.00013  -0.00008  -0.00021   1.90066
   A43        2.18695  -0.00007  -0.00007  -0.00001  -0.00009   2.18686
   A44        2.19524  -0.00007   0.00016   0.00009   0.00024   2.19548
   A45        1.91348   0.00002   0.00015   0.00021   0.00037   1.91385
   A46        2.16896  -0.00002  -0.00010  -0.00009  -0.00019   2.16877
   A47        2.20070   0.00000  -0.00006  -0.00012  -0.00018   2.20052
   A48        1.86826  -0.00016  -0.00012  -0.00023  -0.00037   1.86789
   A49        2.16164  -0.00001  -0.00051   0.00211   0.00157   2.16322
   A50        2.25198   0.00017   0.00060  -0.00188  -0.00123   2.25075
   A51        1.94660   0.00003   0.00076  -0.00002   0.00074   1.94734
   A52        1.93475  -0.00007   0.00033  -0.00012   0.00020   1.93496
   A53        1.92195   0.00002   0.00007  -0.00003   0.00005   1.92200
   A54        1.89118   0.00004  -0.00063   0.00006  -0.00058   1.89060
   A55        1.88335  -0.00003  -0.00039   0.00004  -0.00035   1.88300
   A56        1.88405   0.00001  -0.00019   0.00009  -0.00011   1.88394
   A57        1.96135  -0.00073   0.00097   0.00066   0.00166   1.96301
   A58        1.90712  -0.00005  -0.00011  -0.00005  -0.00016   1.90697
   A59        1.91190   0.00051   0.00039  -0.00012   0.00025   1.91215
   A60        1.89893   0.00023  -0.00078   0.00020  -0.00059   1.89834
   A61        1.92391   0.00018  -0.00011  -0.00039  -0.00052   1.92339
   A62        1.85763  -0.00012  -0.00046  -0.00034  -0.00080   1.85683
   A63        2.29826  -0.00111   0.00144   0.00095   0.00242   2.30068
   A64        2.15380   0.00105  -0.00137  -0.00049  -0.00189   2.15191
   A65        1.82677   0.00007   0.00006  -0.00024  -0.00018   1.82659
   A66        1.91640   0.00014   0.00012   0.00008   0.00022   1.91662
   A67        2.24260  -0.00010   0.00045  -0.00003   0.00041   2.24300
   A68        2.12411  -0.00003  -0.00061  -0.00004  -0.00067   2.12344
   A69        1.90555  -0.00021  -0.00023   0.00021  -0.00002   1.90553
   A70        2.18884   0.00005   0.00007  -0.00032  -0.00025   2.18859
   A71        2.18858   0.00016   0.00010   0.00010   0.00020   2.18878
   A72        1.91391  -0.00022   0.00023   0.00002   0.00029   1.91420
   A73        2.16982   0.00010  -0.00006   0.00012   0.00003   2.16986
   A74        2.19940   0.00012  -0.00015  -0.00014  -0.00031   2.19909
   A75        1.86200   0.00022  -0.00014  -0.00009  -0.00029   1.86171
   A76        2.14425  -0.00106  -0.00169   0.00081  -0.00095   2.14330
   A77        2.20731   0.00088  -0.00314  -0.00197  -0.00523   2.20209
   A78        2.03304  -0.00059   0.00283  -0.00020   0.00257   2.03561
   A79        2.27976  -0.00035  -0.00365   0.00146  -0.00226   2.27749
   A80        1.91860   0.00083   0.00375  -0.00146   0.00234   1.92095
   A81        1.02272   0.00070  -0.00721  -0.00114  -0.00843   1.01429
   A82        2.98242   0.00039   0.00541   0.00291   0.00836   2.99079
   A83        1.88792  -0.00013   0.00052  -0.00002   0.00051   1.88842
   A84        1.88005  -0.00004  -0.00021  -0.00009  -0.00033   1.87971
   A85        1.95298   0.00021  -0.00002   0.00023   0.00019   1.95316
   A86        1.87552   0.00000   0.00000   0.00013   0.00015   1.87566
   A87        1.93710   0.00006  -0.00044   0.00016  -0.00025   1.93685
   A88        1.92751  -0.00011   0.00016  -0.00041  -0.00025   1.92726
   A89        1.91553  -0.00036   0.00017  -0.00012   0.00003   1.91556
   A90        1.91529  -0.00053   0.00012   0.00006   0.00023   1.91552
   A91        1.98165   0.00166  -0.00082   0.00080  -0.00004   1.98161
   A92        1.86748   0.00027  -0.00036  -0.00035  -0.00071   1.86677
   A93        1.88120  -0.00055   0.00055   0.00019   0.00074   1.88194
   A94        1.89898  -0.00056   0.00036  -0.00065  -0.00029   1.89870
   A95        1.91354   0.00061   0.00045   0.00045   0.00084   1.91438
   A96        1.91823  -0.00092   0.00022  -0.00027  -0.00005   1.91818
   A97        1.92571   0.00053  -0.00124  -0.00064  -0.00178   1.92393
   A98        1.88523   0.00010  -0.00042   0.00038  -0.00003   1.88520
   A99        1.92395  -0.00026  -0.00003  -0.00001  -0.00005   1.92390
   A100       1.89667  -0.00010   0.00105   0.00011   0.00111   1.89778
   A101       2.10723  -0.00215   0.00063   0.00000   0.00066   2.10789
   A102       2.08209   0.00137  -0.00046  -0.00019  -0.00066   2.08143
   A103       2.09204   0.00077  -0.00012   0.00016   0.00002   2.09206
   A104       3.05269  -0.01184  -0.00510  -0.00257  -0.00767   3.04502
   A105       2.08511   0.00007  -0.00027   0.00042   0.00016   2.08527
   A106       2.10440  -0.00007   0.00066  -0.00042   0.00024   2.10465
   A107       2.07688  -0.00004  -0.00012  -0.00010  -0.00021   2.07667
   A108       1.72374   0.00075   0.00060   0.00151   0.00217   1.72591
   A109       1.84740   0.00007  -0.00201  -0.00111  -0.00316   1.84424
   A110       1.92044  -0.00125  -0.00308  -0.00190  -0.00491   1.91553
   A111       2.11412   0.00012  -0.00275  -0.00068  -0.00349   2.11063
   A112       1.95735  -0.00116  -0.00111  -0.00135  -0.00252   1.95483
   A113       1.88551   0.00126   0.00705   0.00299   0.01009   1.89560
    D1       -0.97243   0.00006   0.00613   0.00135   0.00746  -0.96497
    D2        1.13432  -0.00002   0.00651   0.00146   0.00796   1.14228
    D3       -3.10715   0.00002   0.00601   0.00143   0.00744  -3.09971
    D4       -3.06151  -0.00002   0.00630   0.00110   0.00740  -3.05411
    D5       -0.95477  -0.00010   0.00668   0.00122   0.00790  -0.94686
    D6        1.08696  -0.00006   0.00618   0.00118   0.00738   1.09434
    D7        1.12875   0.00001   0.00616   0.00125   0.00740   1.13615
    D8       -3.04769  -0.00007   0.00654   0.00137   0.00790  -3.03979
    D9       -1.00597  -0.00002   0.00604   0.00133   0.00738  -0.99859
   D10       -1.08090   0.00008  -0.00106   0.00900   0.00796  -1.07295
   D11        1.03378   0.00007  -0.00124   0.00790   0.00667   1.04046
   D12        3.10763  -0.00001  -0.00058   0.00782   0.00726   3.11489
   D13        3.08180   0.00002  -0.00122   0.00851   0.00729   3.08909
   D14       -1.08670   0.00001  -0.00141   0.00742   0.00601  -1.08069
   D15        0.98715  -0.00007  -0.00074   0.00734   0.00660   0.99374
   D16        1.06574   0.00010  -0.00114   0.00894   0.00780   1.07354
   D17       -3.10276   0.00009  -0.00132   0.00784   0.00652  -3.09624
   D18       -1.02892   0.00001  -0.00066   0.00776   0.00711  -1.02181
   D19       -1.03710   0.00001  -0.00209  -0.01293  -0.01500  -1.05210
   D20        2.09262   0.00016  -0.00607  -0.00783  -0.01389   2.07873
   D21        3.10387   0.00000  -0.00140  -0.01157  -0.01295   3.09092
   D22       -0.04960   0.00016  -0.00538  -0.00647  -0.01184  -0.06144
   D23        1.06982  -0.00012  -0.00164  -0.01277  -0.01440   1.05542
   D24       -2.08365   0.00003  -0.00562  -0.00767  -0.01329  -2.09695
   D25       -3.09551   0.00024  -0.00654   0.00326  -0.00330  -3.09881
   D26        0.05811   0.00009  -0.00251  -0.00191  -0.00443   0.05368
   D27        2.95294  -0.00042   0.00469  -0.00472  -0.00006   2.95288
   D28       -0.20149  -0.00026   0.00037   0.00078   0.00112  -0.20038
   D29       -2.07290  -0.00003   0.03113   0.02201   0.05314  -2.01977
   D30        1.04580   0.00046   0.00847   0.00230   0.01079   1.05659
   D31       -0.97248  -0.00001   0.01381  -0.00161   0.01222  -0.96026
   D32        1.13034  -0.00007   0.01436  -0.00153   0.01286   1.14320
   D33       -3.11707  -0.00012   0.01418  -0.00186   0.01233  -3.10474
   D34       -3.06335   0.00000   0.01398  -0.00158   0.01241  -3.05095
   D35       -0.96053  -0.00006   0.01453  -0.00151   0.01305  -0.94748
   D36        1.07525  -0.00011   0.01435  -0.00184   0.01251   1.08776
   D37        1.14227  -0.00003   0.01426  -0.00150   0.01272   1.15499
   D38       -3.03809  -0.00009   0.01481  -0.00143   0.01336  -3.02473
   D39       -1.00232  -0.00014   0.01463  -0.00176   0.01283  -0.98949
   D40        2.19179  -0.00023   0.00703  -0.00018   0.00687   2.19866
   D41       -0.91808  -0.00012   0.00435   0.00125   0.00560  -0.91248
   D42        0.07352  -0.00021   0.00635  -0.00035   0.00599   0.07952
   D43       -3.03635  -0.00010   0.00367   0.00107   0.00473  -3.03162
   D44       -1.95416  -0.00003   0.00661   0.00015   0.00678  -1.94738
   D45        1.21915   0.00009   0.00393   0.00158   0.00551   1.22467
   D46       -3.10813   0.00019  -0.00260  -0.00060  -0.00323  -3.11136
   D47        0.04465   0.00004  -0.00364  -0.00019  -0.00384   0.04082
   D48        0.00568   0.00010  -0.00026  -0.00184  -0.00212   0.00356
   D49       -3.12472  -0.00005  -0.00129  -0.00144  -0.00272  -3.12745
   D50        3.11272  -0.00011   0.00184   0.00046   0.00232   3.11504
   D51       -0.01249  -0.00007   0.00470   0.00112   0.00583  -0.00666
   D52       -0.00465  -0.00001  -0.00021   0.00156   0.00136  -0.00329
   D53       -3.12986   0.00003   0.00265   0.00222   0.00487  -3.12499
   D54       -0.00470  -0.00015   0.00064   0.00147   0.00213  -0.00257
   D55       -3.09589  -0.00032   0.00113   0.00149   0.00264  -3.09325
   D56        3.12677  -0.00002   0.00157   0.00111   0.00267   3.12944
   D57        0.03558  -0.00019   0.00206   0.00112   0.00318   0.03876
   D58        0.00188  -0.00008   0.00063  -0.00069  -0.00006   0.00181
   D59        3.13409   0.00009   0.00047  -0.00071  -0.00025   3.13384
   D60        3.12699  -0.00012  -0.00226  -0.00136  -0.00361   3.12338
   D61       -0.02398   0.00004  -0.00241  -0.00138  -0.00379  -0.02778
   D62        0.00169   0.00013  -0.00077  -0.00047  -0.00125   0.00044
   D63        3.08940   0.00031  -0.00134  -0.00032  -0.00169   3.08771
   D64       -3.13031  -0.00003  -0.00061  -0.00045  -0.00106  -3.13137
   D65       -0.04261   0.00015  -0.00118  -0.00030  -0.00150  -0.04410
   D66        2.73591   0.00077  -0.01410  -0.00053  -0.01466   2.72125
   D67        0.53713   0.00027  -0.01052  -0.00004  -0.01053   0.52660
   D68       -1.49598  -0.00062  -0.01616  -0.00200  -0.01821  -1.51418
   D69       -0.34363   0.00057  -0.01347  -0.00061  -0.01409  -0.35772
   D70       -2.54242   0.00007  -0.00988  -0.00011  -0.00996  -2.55238
   D71        1.70766  -0.00083  -0.01553  -0.00207  -0.01763   1.69003
   D72       -1.03459  -0.00013  -0.00075   0.00020  -0.00053  -1.03512
   D73        3.13896   0.00008  -0.00033  -0.00044  -0.00076   3.13820
   D74        1.11019  -0.00003   0.00006   0.00007   0.00014   1.11033
   D75        1.07441  -0.00011  -0.00081   0.00018  -0.00063   1.07378
   D76       -1.03523   0.00011  -0.00039  -0.00047  -0.00086  -1.03609
   D77       -3.06400  -0.00001   0.00000   0.00004   0.00004  -3.06395
   D78       -3.12504  -0.00013  -0.00079   0.00019  -0.00060  -3.12565
   D79        1.04851   0.00008  -0.00037  -0.00046  -0.00084   1.04767
   D80       -0.98026  -0.00003   0.00002   0.00005   0.00006  -0.98020
   D81       -1.53901   0.00044  -0.01945  -0.00490  -0.02437  -1.56338
   D82        1.48636   0.00049  -0.01778  -0.00190  -0.01970   1.46667
   D83        0.57533   0.00007  -0.01949  -0.00440  -0.02389   0.55143
   D84       -2.68248   0.00012  -0.01782  -0.00140  -0.01922  -2.70171
   D85        2.60616   0.00016  -0.02055  -0.00492  -0.02548   2.58068
   D86       -0.65165   0.00021  -0.01889  -0.00192  -0.02081  -0.67246
   D87        3.02654   0.00005   0.00329   0.00147   0.00480   3.03134
   D88       -0.12880   0.00006  -0.00041   0.00214   0.00174  -0.12706
   D89       -0.01483  -0.00006   0.00195  -0.00108   0.00089  -0.01393
   D90        3.11302  -0.00005  -0.00176  -0.00042  -0.00217   3.11085
   D91       -3.04399   0.00003  -0.00249  -0.00167  -0.00418  -3.04817
   D92        0.11880   0.00003   0.00061  -0.00153  -0.00092   0.11788
   D93        0.00797  -0.00003  -0.00109   0.00072  -0.00039   0.00757
   D94       -3.11243  -0.00003   0.00200   0.00086   0.00286  -3.10957
   D95        0.01643   0.00013  -0.00212   0.00107  -0.00108   0.01535
   D96       -2.75499  -0.00022   0.01135   0.00474   0.01610  -2.73889
   D97       -3.11251   0.00012   0.00128   0.00045   0.00173  -3.11079
   D98        0.39925  -0.00024   0.01475   0.00413   0.01891   0.41816
   D99        0.00205   0.00011  -0.00019  -0.00008  -0.00027   0.00178
   D100       3.13257  -0.00006   0.00153   0.00012   0.00168   3.13425
   D101       3.12245   0.00011  -0.00329  -0.00023  -0.00353   3.11892
   D102      -0.03021  -0.00006  -0.00157  -0.00003  -0.00159  -0.03180
   D103      -0.01112  -0.00014   0.00139  -0.00059   0.00081  -0.01031
   D104       2.74294  -0.00031  -0.01230  -0.00365  -0.01588   2.72706
   D105      -3.14141   0.00003  -0.00036  -0.00080  -0.00117   3.14060
   D106      -0.38736  -0.00014  -0.01405  -0.00386  -0.01787  -0.40522
   D107       1.12141  -0.00021   0.00104  -0.00079   0.00032   1.12174
   D108       3.12114   0.00048  -0.00226  -0.00137  -0.00358   3.11756
   D109      -0.90160   0.00125   0.00465   0.00108   0.00570  -0.89590
   D110      -1.57465  -0.00037   0.01655   0.00305   0.01961  -1.55504
   D111       0.42507   0.00032   0.01325   0.00247   0.01571   0.44078
   D112       2.68551   0.00109   0.02016   0.00492   0.02499   2.71051
   D113      -0.73623   0.00019  -0.00875  -0.00223  -0.01093  -0.74716
   D114       2.02641   0.00001   0.00246  -0.00331  -0.00080   2.02561
   D115      -2.82187  -0.00024  -0.01419  -0.01699  -0.03115  -2.85302
   D116       0.62304   0.00008  -0.02153  -0.01671  -0.03826   0.58478
   D117       2.50394   0.00081  -0.00587   0.00452  -0.00133   2.50260
   D118       0.56866  -0.00027  -0.00367   0.00378   0.00010   0.56877
   D119      -1.72266   0.00001  -0.00701   0.00322  -0.00372  -1.72638
   D120      -0.99759   0.00042   0.00475   0.00367   0.00840  -0.98919
   D121      -2.93287  -0.00066   0.00695   0.00292   0.00984  -2.92303
   D122       1.05900  -0.00038   0.00361   0.00236   0.00601   1.06501
   D123       3.11432  -0.00014  -0.00480  -0.00036  -0.00517   3.10915
   D124       1.06682   0.00005  -0.00454   0.00010  -0.00445   1.06237
   D125      -1.06239   0.00001  -0.00453   0.00034  -0.00422  -1.06661
   D126      -1.05805  -0.00012  -0.00445  -0.00011  -0.00456  -1.06262
   D127      -3.10555   0.00007  -0.00419   0.00035  -0.00385  -3.10940
   D128       1.04842   0.00003  -0.00418   0.00059  -0.00362   1.04480
   D129       1.02012  -0.00016  -0.00463  -0.00011  -0.00470   1.01542
   D130      -1.02738   0.00003  -0.00437   0.00035  -0.00399  -1.03136
   D131       3.12660  -0.00001  -0.00436   0.00059  -0.00376   3.12284
   D132      -1.03423  -0.00034  -0.00110  -0.00104  -0.00211  -1.03634
   D133      -3.10393  -0.00028  -0.00099  -0.00162  -0.00256  -3.10648
   D134       1.08795   0.00008  -0.00165  -0.00118  -0.00277   1.08518
   D135       1.09148  -0.00012  -0.00103  -0.00054  -0.00157   1.08990
   D136      -0.97822  -0.00006  -0.00092  -0.00111  -0.00202  -0.98024
   D137      -3.06953   0.00031  -0.00157  -0.00067  -0.00223  -3.07176
   D138       3.11071  -0.00038  -0.00097  -0.00119  -0.00217   3.10854
   D139       1.04101  -0.00033  -0.00086  -0.00177  -0.00261   1.03840
   D140      -1.05030   0.00004  -0.00151  -0.00133  -0.00283  -1.05312
   D141       1.30071  -0.00144  -0.00249  -0.00012  -0.00254   1.29817
   D142      -1.77584  -0.00119  -0.00340   0.00044  -0.00294  -1.77878
   D143      -2.86648  -0.00050  -0.00276   0.00001  -0.00269  -2.86917
   D144       0.34016  -0.00024  -0.00367   0.00057  -0.00309   0.33707
   D145      -0.80356  -0.00058  -0.00266   0.00054  -0.00209  -0.80565
   D146       2.40307  -0.00033  -0.00357   0.00110  -0.00248   2.40059
   D147      -3.13350  -0.00170   0.02646  -0.00476   0.02163  -3.11187
   D148      -0.05732  -0.00194   0.02737  -0.00534   0.02200  -0.03532
   D149       2.88924  -0.00038  -0.00053  -0.00081  -0.00132   2.88792
   D150      -0.05455  -0.00014  -0.00223  -0.00020  -0.00241  -0.05696
   D151      -0.18789  -0.00001  -0.00146  -0.00025  -0.00174  -0.18963
   D152      -3.13168   0.00023  -0.00316   0.00036  -0.00283  -3.13451
   D153       1.99737  -0.00115  -0.02334   0.00287  -0.02054   1.97683
   D154      -2.38560  -0.00155  -0.02491   0.00292  -0.02195  -2.40755
   D155      -0.01171  -0.00127  -0.02325   0.00354  -0.01975  -0.03146
         Item               Value     Threshold  Converged?
 Maximum Force            0.011737     0.000450     NO 
 RMS     Force            0.000777     0.000300     NO 
 Maximum Displacement     0.074692     0.001800     NO 
 RMS     Displacement     0.013836     0.001200     NO 
 Predicted change in Energy=-4.545275D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.175828    0.801671    1.071362
      2          6           0       -4.686402    1.253006   -0.315230
      3          6           0       -4.834906    0.094202   -1.336824
      4          6           0       -3.521135   -0.612680   -1.641683
      5          8           0       -2.570201    0.169206   -2.165422
      6          8           0       -3.350033   -1.843539   -1.401999
      7          6           0       -1.255049    5.057615    1.642065
      8          6           0       -1.100609    4.567992    0.182310
      9          6           0       -0.312332    3.294116    0.091408
     10          6           0       -0.582285    2.066557   -0.488574
     11          7           0        0.952113    3.150045    0.685416
     12          6           0        1.403803    1.878055    0.463084
     13          7           0        0.493694    1.193475   -0.247802
     14          6           0        6.014785    1.132413    1.267633
     15          6           0        5.907888   -0.365999    0.864616
     16          6           0        4.733578   -0.636920   -0.035589
     17          6           0        3.417975   -0.976073    0.238426
     18          7           0        4.770828   -0.454191   -1.426437
     19          6           0        3.519606   -0.669395   -1.942473
     20          7           0        2.669538   -0.981500   -0.951506
     21          1           0       -4.816600    0.013342    1.488728
     22          1           0       -4.173692    1.641331    1.779054
     23          1           0       -3.151272    0.412202    1.007235
     24          1           0       -5.668519    1.731817   -0.202776
     25          1           0       -4.010910    2.009583   -0.735584
     26          1           0       -5.540438   -0.656794   -0.965664
     27          1           0       -5.226376    0.496823   -2.280550
     28          1           0       -1.693241    4.278329    2.277330
     29          1           0       -1.910603    5.934815    1.680559
     30          1           0       -0.292587    5.356343    2.079627
     31          1           0       -2.087975    4.393233   -0.257642
     32          1           0       -0.625212    5.354718   -0.421464
     33          1           0       -1.445972    1.751969   -1.056986
     34          1           0        1.437797    3.867658    1.208119
     35          1           0        2.353796    1.503065    0.806272
     36          1           0        6.120468    1.780235    0.388240
     37          1           0        5.125954    1.451202    1.826017
     38          1           0        6.890099    1.289030    1.908260
     39          1           0        5.807545   -0.977020    1.768342
     40          1           0        6.840190   -0.683317    0.377859
     41          1           0        2.972551   -1.225034    1.188521
     42          1           0        5.596525   -0.222661   -1.966030
     43          1           0        3.270899   -0.587128   -2.988441
     44          8           0       -0.367516   -0.716785   -2.653021
     45          1           0       -0.197539   -1.183510   -3.487722
     46          1           0       -1.575480   -0.298400   -2.458445
     47          6           0       -2.400205   -1.608158    3.420203
     48          1           0       -2.815527   -1.329060    2.447588
     49          1           0       -2.961144   -2.474228    3.797031
     50          1           0       -2.578522   -0.774820    4.110434
     51          6           0       -0.890078   -1.922610    3.333386
     52          1           0       -0.503716   -2.165410    4.331669
     53          1           0       -0.345112   -1.033922    2.986250
     54          6           0       -0.556091   -3.117318    2.388669
     55          1           0       -1.066631   -4.021791    2.742018
     56          1           0        0.522700   -3.311022    2.399115
     57          6           0       -0.979758   -2.796996    0.968066
     58          8           0       -0.304381   -1.974039    0.251118
     59          7           0       -2.114747   -3.326018    0.487420
     60          1           0       -2.529093   -2.941522   -0.386147
     61          1           0       -2.659128   -3.971383    1.045821
     62         30           0        0.601869   -0.739898   -0.984561
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1751048      0.1061303      0.0900819
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2952.3518946467 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19665 LenP2D=   73822.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.64D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.001742   -0.000167   -0.000043 Ang=  -0.20 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48297502     A.U. after   10 cycles
            NFock= 10  Conv=0.54D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19665 LenP2D=   73822.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000051933    0.000077304    0.000150427
      3        6          -0.000009279   -0.000577664   -0.000365621
      4        6           0.000108332   -0.000995902    0.000049977
      5        8          -0.000175745    0.000396656    0.000632998
      6        8          -0.000384052    0.000840270   -0.000007111
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000014412   -0.000151540   -0.000155375
      9        6           0.000419010    0.000362672    0.000002430
     10        6          -0.000035787    0.000017787    0.000152903
     11        7          -0.000214013   -0.000423906   -0.000159334
     12        6           0.000071838    0.000134697   -0.000100376
     13        7          -0.000428626   -0.000096017    0.000135927
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000041857   -0.000255372   -0.000105920
     16        6           0.000238749    0.000438129    0.000031430
     17        6          -0.000192011   -0.000563109    0.000032419
     18        7          -0.000078152   -0.000317183   -0.000550739
     19        6           0.000307801   -0.000140699    0.000200264
     20        7          -0.000429333    0.000810547    0.000539221
     21        1           0.000125108    0.000091180   -0.000097933
     22        1           0.000135593   -0.000027278   -0.000152314
     23        1          -0.000153218   -0.000025400   -0.000013985
     24        1          -0.000203718   -0.000101725   -0.000148387
     25        1           0.000104368    0.000223060   -0.000098416
     26        1           0.000071540    0.000046837    0.000056884
     27        1          -0.000015412    0.000214685    0.000110321
     28        1           0.000018747    0.000232934   -0.000167698
     29        1           0.000124214    0.000130926    0.000088320
     30        1           0.000092177   -0.000065757    0.000277760
     31        1           0.000029900   -0.000180448   -0.000066054
     32        1          -0.000208956   -0.000041009   -0.000085876
     33        1           0.000196996    0.000050231   -0.000070804
     34        1           0.000045765    0.000005750   -0.000067177
     35        1           0.000000053   -0.000003304    0.000002257
     36        1           0.000059760   -0.000043934    0.000041150
     37        1          -0.000079304   -0.000031210    0.000031505
     38        1          -0.000073705   -0.000012606   -0.000031872
     39        1          -0.000018211   -0.000117667    0.000120622
     40        1          -0.000099148    0.000022803   -0.000021589
     41        1           0.000057322    0.000178314    0.000009471
     42        1          -0.000031154    0.000081317    0.000049819
     43        1          -0.000009837    0.000088907   -0.000032214
     44        8           0.001079401    0.000492763   -0.000280793
     45        1          -0.001051686   -0.000002551    0.000498233
     46        1           0.000434717   -0.000903507   -0.001116007
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000167422   -0.000017671   -0.000066114
     49        1          -0.000128677   -0.000018914   -0.000063479
     50        1           0.000005092    0.000015611    0.000117235
     51        6          -0.000279549    0.000164110   -0.000069413
     52        1          -0.000046510   -0.000196152    0.000064475
     53        1           0.000120193    0.000016015   -0.000121256
     54        6           0.000029413   -0.000091862    0.000152720
     55        1           0.000078329    0.000076009    0.000047880
     56        1           0.000085248    0.000168619   -0.000169012
     57        6          -0.004309069   -0.001356757   -0.005376770
     58        8           0.006680692    0.000983220    0.008574528
     59        7           0.000169114    0.000457065   -0.001131637
     60        1           0.000069585   -0.000114300    0.000940735
     61        1          -0.000119508    0.000046508    0.000125490
     62       30          -0.001965911   -0.000368750   -0.003370068
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008574528 RMS     0.001033560

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.012123982 RMS     0.000785809
 Search for a local minimum.
 Step number  60 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   54   56   57   58   59
                                                     60
 DE= -7.72D-05 DEPred=-4.55D-05 R= 1.70D+00
 TightC=F SS=  1.41D+00  RLast= 1.41D-01 DXNew= 4.7009D+00 4.2165D-01
 Trust test= 1.70D+00 RLast= 1.41D-01 DXMaxT set to 2.80D+00
 ITU=  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 ITU= -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00018   0.00059   0.00164   0.00243   0.00256
     Eigenvalues ---    0.00273   0.00317   0.00354   0.00370   0.00579
     Eigenvalues ---    0.00625   0.00845   0.01060   0.01183   0.01424
     Eigenvalues ---    0.01646   0.01677   0.01822   0.02079   0.02098
     Eigenvalues ---    0.02297   0.02345   0.02364   0.02395   0.02519
     Eigenvalues ---    0.02586   0.02707   0.02720   0.02901   0.02971
     Eigenvalues ---    0.03164   0.03388   0.03593   0.03676   0.03837
     Eigenvalues ---    0.04039   0.04378   0.04468   0.04618   0.04675
     Eigenvalues ---    0.04748   0.04957   0.05059   0.05286   0.05337
     Eigenvalues ---    0.05374   0.05407   0.05452   0.05475   0.05511
     Eigenvalues ---    0.05564   0.05585   0.05611   0.05649   0.05777
     Eigenvalues ---    0.06533   0.06975   0.08438   0.08470   0.08583
     Eigenvalues ---    0.08749   0.08934   0.09272   0.09456   0.09459
     Eigenvalues ---    0.09928   0.11819   0.11980   0.12120   0.12464
     Eigenvalues ---    0.12788   0.12904   0.12954   0.13943   0.14265
     Eigenvalues ---    0.15190   0.15647   0.15694   0.15823   0.15940
     Eigenvalues ---    0.15969   0.15989   0.15993   0.15999   0.16000
     Eigenvalues ---    0.16005   0.16009   0.16017   0.16031   0.16040
     Eigenvalues ---    0.16085   0.16096   0.16144   0.16170   0.16448
     Eigenvalues ---    0.16673   0.17169   0.17638   0.19354   0.19397
     Eigenvalues ---    0.20372   0.21775   0.22009   0.22536   0.22590
     Eigenvalues ---    0.22744   0.23081   0.23794   0.23885   0.24222
     Eigenvalues ---    0.24369   0.25377   0.26031   0.27641   0.28045
     Eigenvalues ---    0.28504   0.28681   0.28845   0.29173   0.29649
     Eigenvalues ---    0.30903   0.31333   0.32576   0.32721   0.35213
     Eigenvalues ---    0.36700   0.36894   0.36995   0.37078   0.37131
     Eigenvalues ---    0.37174   0.37206   0.37215   0.37221   0.37226
     Eigenvalues ---    0.37226   0.37228   0.37229   0.37230   0.37231
     Eigenvalues ---    0.37232   0.37234   0.37239   0.37244   0.37254
     Eigenvalues ---    0.37260   0.37268   0.37290   0.37294   0.37339
     Eigenvalues ---    0.37547   0.38181   0.39344   0.41033   0.42788
     Eigenvalues ---    0.43521   0.43921   0.45152   0.47257   0.47515
     Eigenvalues ---    0.47691   0.47699   0.48259   0.50655   0.51076
     Eigenvalues ---    0.58432   0.59600   0.59879   0.60671   0.61758
     Eigenvalues ---    0.67867   0.76720   1.22842   5.549751000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    60   59   58   57   56
 RFO step:  Lambda=-1.04363172D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.83716   -0.08574   -1.13267    0.07825    0.30301
 Iteration  1 RMS(Cart)=  0.01890773 RMS(Int)=  0.00090796
 Iteration  2 RMS(Cart)=  0.00035977 RMS(Int)=  0.00011107
 New curvilinear step failed, DQL= 2.09D-05 SP=-3.85D-02.
 ITry= 1 IFail=1 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01853892 RMS(Int)=  0.00089084
 Iteration  2 RMS(Cart)=  0.00034363 RMS(Int)=  0.00010996
 New curvilinear step failed, DQL= 2.04D-05 SP=-3.59D-02.
 ITry= 2 IFail=1 DXMaxC= 1.11D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01817829 RMS(Int)=  0.00087332
 Iteration  2 RMS(Cart)=  0.00033561 RMS(Int)=  0.00010885
 New curvilinear step failed, DQL= 1.99D-05 SP=-3.93D-02.
 ITry= 3 IFail=1 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01782224 RMS(Int)=  0.00085529
 Iteration  2 RMS(Cart)=  0.00032376 RMS(Int)=  0.00010774
 New curvilinear step failed, DQL= 1.95D-05 SP=-3.50D-02.
 ITry= 4 IFail=1 DXMaxC= 1.05D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01747214 RMS(Int)=  0.00083678
 Iteration  2 RMS(Cart)=  0.00031099 RMS(Int)=  0.00010663
 New curvilinear step failed, DQL= 1.90D-05 SP=-3.55D-02.
 ITry= 5 IFail=1 DXMaxC= 1.03D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01712905 RMS(Int)=  0.00081778
 Iteration  2 RMS(Cart)=  0.00029952 RMS(Int)=  0.00010552
 New curvilinear step failed, DQL= 1.86D-05 SP=-3.50D-02.
 ITry= 6 IFail=1 DXMaxC= 9.98D-02 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01679308 RMS(Int)=  0.00079830
 Iteration  2 RMS(Cart)=  0.00028896 RMS(Int)=  0.00010440
 New curvilinear step failed, DQL= 1.82D-05 SP=-3.49D-02.
 ITry= 7 IFail=1 DXMaxC= 9.71D-02 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01646438 RMS(Int)=  0.00077832
 Iteration  2 RMS(Cart)=  0.00027764 RMS(Int)=  0.00010328
 New curvilinear step failed, DQL= 1.79D-05 SP=-3.46D-02.
 ITry= 8 IFail=1 DXMaxC= 9.43D-02 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01614357 RMS(Int)=  0.00075784
 Iteration  2 RMS(Cart)=  0.00026654 RMS(Int)=  0.00010217
 New curvilinear step failed, DQL= 1.75D-05 SP=-3.43D-02.
 ITry= 9 IFail=1 DXMaxC= 9.16D-02 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01583114 RMS(Int)=  0.00073683
 Iteration  2 RMS(Cart)=  0.00025622 RMS(Int)=  0.00010104
 New curvilinear step failed, DQL= 1.73D-05 SP=-4.24D-02.
 ITry=10 IFail=1 DXMaxC= 8.88D-02 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00378119 RMS(Int)=  0.00954396 XScale=  5.04142681
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00378213 RMS(Int)=  0.00721671 XScale=  2.53773618
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00378584 RMS(Int)=  0.00491101 XScale=  1.69953198
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00379519 RMS(Int)=  0.00260994 XScale=  1.27643177
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00382305 RMS(Int)=  0.00037491 XScale=  1.01534202
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00013150 RMS(Int)=  0.00010991 XScale=  1.00210333
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000189 RMS(Int)=  0.00010752 XScale=  1.00172633
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001023 RMS(Int)=  0.00001430 XScale=  5.09506352
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001023 RMS(Int)=  0.00001098 XScale=  2.54823476
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001024 RMS(Int)=  0.00000779 XScale=  1.69934175
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001025 RMS(Int)=  0.00000497 XScale=  1.27494536
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001027 RMS(Int)=  0.00000356 XScale=  1.02036030
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000010 RMS(Int)=  0.00000356 XScale=  1.02051019
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00011   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00008   0.00000   0.00000  -0.00001   1.14106
    Z1        1.49735  -0.00034   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00057   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99114  -0.00006   0.00000   0.00000  -0.00001   8.99113
    Z7        3.25690  -0.00039   0.00000   0.00000   0.00000   3.25691
   X14       10.67113   0.00057   0.00000   0.00000   0.00000  10.67113
   Y14        1.10936   0.00018   0.00000   0.00000   0.00000   1.10937
   Z14        4.16561  -0.00002   0.00000   0.00000   0.00000   4.16561
   X47       -5.76904  -0.00108   0.00000   0.00000  -0.00001  -5.76905
   Y47       -3.52321  -0.00058   0.00000   0.00000   0.00001  -3.52320
   Z47        6.28750  -0.00028   0.00000   0.00000   0.00000   6.28750
    R1        2.91963   0.00008   0.00003   0.00020   0.00017   2.91980
    R2        2.07547  -0.00017  -0.00011  -0.00005  -0.00015   2.07532
    R3        2.07514  -0.00013  -0.00011   0.00006  -0.00004   2.07510
    R4        2.07484  -0.00013  -0.00031   0.00010  -0.00021   2.07463
    R5        2.93275   0.00010   0.00110   0.00051   0.00161   2.93436
    R6        2.07566   0.00013  -0.00014   0.00004  -0.00010   2.07556
    R7        2.07474   0.00025  -0.00025   0.00007  -0.00019   2.07455
    R8        2.87749  -0.00010  -0.00047  -0.00027  -0.00075   2.87674
    R9        2.06969  -0.00007  -0.00004   0.00010   0.00005   2.06974
   R10        2.07523  -0.00001  -0.00086  -0.00010  -0.00095   2.07428
   R11        2.52823   0.00038   0.00494   0.00042   0.00527   2.53350
   R12        2.39163  -0.00083  -0.00095  -0.00011  -0.00100   2.39063
   R13        2.14963   0.00053  -0.00486  -0.00388  -0.00885   2.14079
   R14        7.25125  -0.00005   0.01744  -0.01258   0.00491   7.25617
   R15        2.92417   0.00072   0.00007  -0.00028  -0.00018   2.92399
   R16        2.07256  -0.00026   0.00026  -0.00006   0.00019   2.07275
   R17        2.07071   0.00003  -0.00031   0.00012  -0.00019   2.07052
   R18        2.07615   0.00020  -0.00021   0.00000  -0.00021   2.07594
   R19        2.83610   0.00023   0.00044  -0.00017   0.00044   2.83654
   R20        2.06922   0.00003   0.00000   0.00004   0.00004   2.06926
   R21        2.07825  -0.00009  -0.00007  -0.00004  -0.00011   2.07815
   R22        2.61586   0.00000  -0.00004   0.00002   0.00006   2.61592
   R23        2.65399  -0.00010   0.00010  -0.00014  -0.00001   2.65398
   R24        2.65772  -0.00003   0.00028  -0.00029   0.00007   2.65778
   R25        2.04231  -0.00012  -0.00003   0.00001  -0.00003   2.04229
   R26        2.58514  -0.00002  -0.00017  -0.00016  -0.00025   2.58489
   R27        1.91234  -0.00001  -0.00009   0.00004  -0.00005   1.91229
   R28        2.53696  -0.00007   0.00000   0.00006   0.00008   2.53704
   R29        2.03607   0.00000   0.00008  -0.00002   0.00006   2.03613
   R30        3.91518   0.00012   0.00463   0.00009   0.00489   3.92007
   R31        2.93917  -0.00028  -0.00086  -0.00007  -0.00094   2.93823
   R32        2.07369  -0.00005  -0.00005   0.00006   0.00001   2.07370
   R33        2.07306   0.00007  -0.00004  -0.00002  -0.00005   2.07300
   R34        2.07104  -0.00008  -0.00007   0.00004  -0.00003   2.07101
   R35        2.84262  -0.00058  -0.00003   0.00005   0.00004   2.84266
   R36        2.07021   0.00017  -0.00002   0.00004   0.00003   2.07023
   R37        2.07596  -0.00009   0.00004  -0.00006  -0.00002   2.07594
   R38        2.61911  -0.00067  -0.00051  -0.00021  -0.00065   2.61846
   R39        2.65184   0.00040   0.00094   0.00028   0.00117   2.65301
   R40        2.65648  -0.00062   0.00049  -0.00007   0.00049   2.65697
   R41        2.03798  -0.00006  -0.00004   0.00000  -0.00004   2.03795
   R42        2.58980   0.00001  -0.00057  -0.00018  -0.00080   2.58900
   R43        1.91464  -0.00003  -0.00010  -0.00001  -0.00011   1.91453
   R44        2.53677   0.00014  -0.00006   0.00002  -0.00001   2.53676
   R45        2.03764   0.00004   0.00001   0.00005   0.00005   2.03769
   R46        3.93441  -0.00080   0.00337  -0.00056   0.00286   3.93727
   R47        1.83552  -0.00062   0.00035   0.00105   0.00134   1.83686
   R48        2.44358  -0.00028   0.01186   0.00423   0.01598   2.45957
   R49        3.64673   0.00039  -0.00221  -0.00059  -0.00276   3.64397
   R50        2.06696   0.00010  -0.00031  -0.00007  -0.00038   2.06658
   R51        2.07589   0.00007  -0.00036   0.00023  -0.00013   2.07576
   R52        2.07239   0.00008  -0.00013   0.00017   0.00004   2.07243
   R53        2.91955  -0.00065   0.00014  -0.00051  -0.00035   2.91920
   R54        2.07422   0.00010   0.00001  -0.00036  -0.00035   2.07387
   R55        2.07634   0.00011  -0.00012   0.00026   0.00014   2.07648
   R56        2.94662   0.00035   0.00074   0.00010   0.00074   2.94736
   R57        2.07318  -0.00009  -0.00023   0.00007  -0.00016   2.07301
   R58        2.07132   0.00003  -0.00041   0.00008  -0.00033   2.07099
   R59        2.86604   0.00014   0.00078  -0.00074   0.00018   2.86622
   R60        2.42549  -0.00033  -0.00030   0.00005   0.00000   2.42549
   R61        2.53469  -0.00021   0.00079   0.00013   0.00092   2.53561
   R62        3.71815  -0.00037  -0.00031   0.00098   0.00091   3.71907
   R63        1.96626  -0.00089   0.00016  -0.00013   0.00003   1.96629
   R64        1.91288   0.00011  -0.00015   0.00010  -0.00005   1.91283
    A1        1.93684  -0.00002   0.00038  -0.00030   0.00009   1.93693
    A2        1.93441  -0.00007  -0.00010  -0.00001  -0.00011   1.93431
    A3        1.93861   0.00001  -0.00052   0.00007  -0.00045   1.93816
    A4        1.88081   0.00010   0.00003   0.00028   0.00031   1.88112
    A5        1.88810  -0.00002   0.00008   0.00000   0.00008   1.88818
    A6        1.88290   0.00001   0.00013  -0.00002   0.00011   1.88301
    A7        1.98698   0.00008   0.00051   0.00014   0.00071   1.98769
    A8        1.90810   0.00007   0.00043   0.00009   0.00052   1.90862
    A9        1.91941   0.00000  -0.00019   0.00010  -0.00012   1.91929
   A10        1.88318  -0.00017  -0.00024  -0.00064  -0.00090   1.88228
   A11        1.89799  -0.00001   0.00027   0.00000   0.00025   1.89824
   A12        1.86390   0.00002  -0.00087   0.00031  -0.00055   1.86335
   A13        1.97780   0.00028  -0.00189   0.00016  -0.00178   1.97602
   A14        1.92896  -0.00005  -0.00105  -0.00019  -0.00117   1.92779
   A15        1.90292  -0.00030   0.00065  -0.00048   0.00013   1.90304
   A16        1.88108  -0.00011   0.00091   0.00007   0.00096   1.88204
   A17        1.88148   0.00006   0.00095   0.00002   0.00100   1.88249
   A18        1.88913   0.00011   0.00058   0.00045   0.00103   1.89016
   A19        2.00459   0.00005  -0.00269  -0.00045  -0.00327   2.00133
   A20        2.12965  -0.00037   0.00152   0.00043   0.00209   2.13174
   A21        2.14889   0.00032   0.00116  -0.00001   0.00112   2.15001
   A22        2.07389   0.00006   0.00104  -0.00068   0.00031   2.07420
   A23        1.41096  -0.00029  -0.00147   0.00181   0.00027   1.41123
   A24        1.94064  -0.00005   0.00069   0.00006   0.00075   1.94139
   A25        1.92426   0.00010   0.00030  -0.00024   0.00005   1.92431
   A26        1.95445   0.00020  -0.00055   0.00023  -0.00031   1.95414
   A27        1.88540  -0.00003  -0.00070   0.00007  -0.00062   1.88477
   A28        1.88864  -0.00010   0.00023  -0.00013   0.00010   1.88874
   A29        1.86757  -0.00013  -0.00001   0.00001  -0.00001   1.86756
   A30        1.95857   0.00045   0.00164  -0.00023   0.00176   1.96034
   A31        1.91722  -0.00012   0.00041  -0.00017   0.00017   1.91739
   A32        1.91208   0.00001  -0.00035   0.00020  -0.00028   1.91181
   A33        1.89000  -0.00020  -0.00049  -0.00013  -0.00073   1.88927
   A34        1.92506  -0.00017  -0.00054   0.00023  -0.00043   1.92463
   A35        1.85811   0.00001  -0.00079   0.00011  -0.00063   1.85747
   A36        2.31266  -0.00035  -0.00033  -0.00054  -0.00089   2.31177
   A37        2.13452   0.00058   0.00055   0.00033   0.00096   2.13548
   A38        1.83570  -0.00023  -0.00014   0.00020  -0.00001   1.83570
   A39        1.90667   0.00021   0.00028  -0.00020   0.00016   1.90682
   A40        2.25796  -0.00007  -0.00108   0.00024  -0.00088   2.25708
   A41        2.11851  -0.00014   0.00080  -0.00003   0.00073   2.11925
   A42        1.90066   0.00017  -0.00007  -0.00012  -0.00016   1.90050
   A43        2.18686  -0.00007  -0.00016   0.00012  -0.00006   2.18679
   A44        2.19548  -0.00010   0.00014   0.00001   0.00012   2.19560
   A45        1.91385  -0.00002   0.00038  -0.00001   0.00040   1.91425
   A46        2.16877   0.00001  -0.00024  -0.00007  -0.00033   2.16844
   A47        2.20052   0.00001  -0.00015   0.00009  -0.00007   2.20045
   A48        1.86789  -0.00012  -0.00046   0.00013  -0.00039   1.86750
   A49        2.16322  -0.00005   0.00221   0.00117   0.00335   2.16657
   A50        2.25075   0.00018  -0.00185  -0.00135  -0.00311   2.24764
   A51        1.94734   0.00000   0.00104   0.00016   0.00120   1.94854
   A52        1.93496  -0.00008   0.00016  -0.00006   0.00010   1.93506
   A53        1.92200   0.00001   0.00021  -0.00011   0.00009   1.92209
   A54        1.89060   0.00006  -0.00069   0.00000  -0.00069   1.88991
   A55        1.88300  -0.00001  -0.00051  -0.00009  -0.00061   1.88239
   A56        1.88394   0.00002  -0.00027   0.00010  -0.00017   1.88377
   A57        1.96301  -0.00077   0.00156   0.00033   0.00195   1.96495
   A58        1.90697  -0.00002  -0.00022   0.00001  -0.00020   1.90677
   A59        1.91215   0.00049   0.00066  -0.00008   0.00054   1.91269
   A60        1.89834   0.00022  -0.00077  -0.00011  -0.00090   1.89745
   A61        1.92339   0.00021  -0.00044  -0.00024  -0.00071   1.92269
   A62        1.85683  -0.00010  -0.00093   0.00007  -0.00086   1.85597
   A63        2.30068  -0.00131   0.00267   0.00005   0.00282   2.30350
   A64        2.15191   0.00120  -0.00211   0.00020  -0.00203   2.14988
   A65        1.82659   0.00011  -0.00009  -0.00011  -0.00022   1.82637
   A66        1.91662   0.00013   0.00019   0.00005   0.00027   1.91689
   A67        2.24300  -0.00014   0.00052  -0.00015   0.00035   2.24336
   A68        2.12344   0.00001  -0.00076   0.00012  -0.00066   2.12278
   A69        1.90553  -0.00024  -0.00020   0.00008  -0.00012   1.90541
   A70        2.18859   0.00009  -0.00026  -0.00009  -0.00036   2.18823
   A71        2.18878   0.00015   0.00038   0.00004   0.00041   2.18919
   A72        1.91420  -0.00019   0.00043  -0.00011   0.00040   1.91460
   A73        2.16986   0.00008  -0.00006   0.00025   0.00014   2.17000
   A74        2.19909   0.00010  -0.00034  -0.00014  -0.00052   2.19857
   A75        1.86171   0.00019  -0.00030   0.00008  -0.00032   1.86140
   A76        2.14330  -0.00093  -0.00041   0.00151   0.00106   2.14436
   A77        2.20209   0.00083  -0.00625  -0.00236  -0.00881   2.19327
   A78        2.03561  -0.00067   0.00219  -0.00299  -0.00079   2.03483
   A79        2.27749  -0.00036  -0.00211  -0.00028  -0.00260   2.27490
   A80        1.92095   0.00089   0.00320   0.00178   0.00507   1.92602
   A81        1.01429   0.00061  -0.00893   0.00355  -0.00556   1.00873
   A82        2.99079   0.00005   0.00682   0.00011   0.00682   2.99761
   A83        1.88842  -0.00017   0.00065   0.00004   0.00069   1.88912
   A84        1.87971  -0.00001  -0.00045   0.00017  -0.00028   1.87944
   A85        1.95316   0.00018   0.00053  -0.00003   0.00050   1.95366
   A86        1.87566  -0.00003  -0.00004  -0.00007  -0.00011   1.87555
   A87        1.93685   0.00011  -0.00030   0.00004  -0.00026   1.93659
   A88        1.92726  -0.00010  -0.00039  -0.00015  -0.00055   1.92671
   A89        1.91556  -0.00035  -0.00001  -0.00042  -0.00045   1.91511
   A90        1.91552  -0.00055   0.00044  -0.00025   0.00034   1.91586
   A91        1.98161   0.00168   0.00029   0.00089   0.00096   1.98257
   A92        1.86677   0.00032  -0.00085   0.00057  -0.00031   1.86646
   A93        1.88194  -0.00061   0.00064  -0.00122  -0.00051   1.88143
   A94        1.89870  -0.00056  -0.00059   0.00041  -0.00012   1.89858
   A95        1.91438   0.00050   0.00082   0.00050   0.00102   1.91540
   A96        1.91818  -0.00093  -0.00035  -0.00046  -0.00075   1.91743
   A97        1.92393   0.00077  -0.00184   0.00033  -0.00107   1.92286
   A98        1.88520   0.00016   0.00002   0.00038   0.00046   1.88566
   A99        1.92390  -0.00029   0.00040  -0.00027   0.00009   1.92399
   A100       1.89778  -0.00022   0.00100  -0.00049   0.00027   1.89805
   A101       2.10789  -0.00230   0.00072  -0.00102   0.00001   2.10789
   A102       2.08143   0.00149  -0.00032  -0.00013  -0.00061   2.08082
   A103       2.09206   0.00079  -0.00028   0.00101   0.00059   2.09265
   A104       3.04502  -0.01212  -0.00830  -0.00349  -0.01218   3.03284
   A105       2.08527  -0.00001   0.00024   0.00058   0.00082   2.08609
   A106       2.10465  -0.00006   0.00024  -0.00022   0.00003   2.10467
   A107       2.07667   0.00001  -0.00016  -0.00042  -0.00058   2.07609
   A108       1.72591   0.00060   0.00185   0.00019   0.00208   1.72800
   A109       1.84424   0.00027  -0.00297   0.00032  -0.00285   1.84140
   A110       1.91553  -0.00116  -0.00595  -0.00182  -0.00723   1.90830
   A111       2.11063   0.00010  -0.00284  -0.00089  -0.00379   2.10684
   A112       1.95483  -0.00106  -0.00207  -0.00051  -0.00279   1.95204
   A113       1.89560   0.00106   0.00992   0.00225   0.01216   1.90776
    D1       -0.96497   0.00005   0.00786   0.00087   0.00872  -0.95625
    D2        1.14228  -0.00007   0.00820   0.00021   0.00842   1.15070
    D3       -3.09971   0.00001   0.00729   0.00070   0.00799  -3.09172
    D4       -3.05411  -0.00002   0.00764   0.00072   0.00835  -3.04576
    D5       -0.94686  -0.00013   0.00798   0.00006   0.00804  -0.93882
    D6        1.09434  -0.00006   0.00706   0.00055   0.00761   1.10195
    D7        1.13615   0.00001   0.00787   0.00072   0.00858   1.14472
    D8       -3.03979  -0.00011   0.00821   0.00005   0.00827  -3.03152
    D9       -0.99859  -0.00003   0.00730   0.00054   0.00784  -0.99075
   D10       -1.07295   0.00000   0.00608  -0.00184   0.00426  -1.06869
   D11        1.04046   0.00003   0.00516  -0.00178   0.00342   1.04388
   D12        3.11489  -0.00005   0.00565  -0.00164   0.00406   3.11894
   D13        3.08909  -0.00002   0.00538  -0.00158   0.00379   3.09288
   D14       -1.08069   0.00001   0.00446  -0.00152   0.00294  -1.07774
   D15        0.99374  -0.00007   0.00495  -0.00138   0.00358   0.99732
   D16        1.07354   0.00005   0.00639  -0.00161   0.00478   1.07832
   D17       -3.09624   0.00008   0.00548  -0.00155   0.00394  -3.09230
   D18       -1.02181   0.00000   0.00596  -0.00141   0.00458  -1.01724
   D19       -1.05210   0.00005  -0.01270  -0.00360  -0.01619  -1.06829
   D20        2.07873   0.00014  -0.01466  -0.00661  -0.02116   2.05756
   D21        3.09092   0.00000  -0.01077  -0.00351  -0.01423   3.07669
   D22       -0.06144   0.00009  -0.01273  -0.00651  -0.01920  -0.08064
   D23        1.05542  -0.00011  -0.01241  -0.00409  -0.01646   1.03895
   D24       -2.09695  -0.00002  -0.01437  -0.00709  -0.02143  -2.11838
   D25       -3.09881   0.00032  -0.00442  -0.00212  -0.00660  -3.10541
   D26        0.05368   0.00024  -0.00243   0.00091  -0.00157   0.05211
   D27        2.95288  -0.00030   0.00248   0.00256   0.00499   2.95787
   D28       -0.20038  -0.00021   0.00034  -0.00069  -0.00044  -0.20081
   D29       -2.01977  -0.00007   0.05001   0.02209   0.07223  -1.94754
   D30        1.05659   0.00042   0.01192  -0.00048   0.01167   1.06826
   D31       -0.96026  -0.00005   0.01292  -0.00421   0.00869  -0.95157
   D32        1.14320  -0.00009   0.01365  -0.00464   0.00905   1.15225
   D33       -3.10474  -0.00015   0.01273  -0.00449   0.00822  -3.09652
   D34       -3.05095  -0.00004   0.01315  -0.00418   0.00895  -3.04200
   D35       -0.94748  -0.00008   0.01388  -0.00461   0.00931  -0.93818
   D36        1.08776  -0.00014   0.01296  -0.00446   0.00848   1.09624
   D37        1.15499  -0.00007   0.01332  -0.00418   0.00913   1.16411
   D38       -3.02473  -0.00011   0.01405  -0.00461   0.00948  -3.01525
   D39       -0.98949  -0.00017   0.01313  -0.00446   0.00866  -0.98083
   D40        2.19866  -0.00018   0.01036   0.00161   0.01206   2.21072
   D41       -0.91248  -0.00013   0.00680   0.00206   0.00888  -0.90359
   D42        0.07952  -0.00018   0.00914   0.00206   0.01122   0.09074
   D43       -3.03162  -0.00013   0.00558   0.00251   0.00804  -3.02358
   D44       -1.94738   0.00002   0.01067   0.00187   0.01263  -1.93475
   D45        1.22467   0.00007   0.00711   0.00232   0.00945   1.23412
   D46       -3.11136   0.00019  -0.00319   0.00035  -0.00301  -3.11437
   D47        0.04082   0.00004  -0.00408  -0.00040  -0.00449   0.03633
   D48        0.00356   0.00016  -0.00006  -0.00004  -0.00021   0.00335
   D49       -3.12745   0.00001  -0.00095  -0.00079  -0.00169  -3.12914
   D50        3.11504  -0.00011   0.00200   0.00025   0.00238   3.11742
   D51       -0.00666  -0.00009   0.00704   0.00006   0.00716   0.00051
   D52       -0.00329  -0.00007  -0.00071   0.00061  -0.00003  -0.00332
   D53       -3.12499  -0.00005   0.00433   0.00042   0.00475  -3.12024
   D54       -0.00257  -0.00020   0.00081  -0.00056   0.00037  -0.00219
   D55       -3.09325  -0.00032   0.00278   0.00039   0.00339  -3.08985
   D56        3.12944  -0.00006   0.00161   0.00013   0.00171   3.13115
   D57        0.03876  -0.00018   0.00358   0.00108   0.00473   0.04349
   D58        0.00181  -0.00006   0.00126  -0.00099   0.00027   0.00208
   D59        3.13384   0.00008   0.00063  -0.00022   0.00033   3.13417
   D60        3.12338  -0.00008  -0.00382  -0.00080  -0.00455   3.11884
   D61       -0.02778   0.00006  -0.00444  -0.00003  -0.00448  -0.03226
   D62        0.00044   0.00015  -0.00126   0.00095  -0.00039   0.00005
   D63        3.08771   0.00027  -0.00320   0.00003  -0.00334   3.08437
   D64       -3.13137   0.00001  -0.00062   0.00016  -0.00045  -3.13183
   D65       -0.04410   0.00013  -0.00255  -0.00075  -0.00340  -0.04750
   D66        2.72125   0.00069  -0.01758  -0.00455  -0.02230   2.69895
   D67        0.52660   0.00020  -0.01411  -0.00378  -0.01792   0.50868
   D68       -1.51418  -0.00062  -0.02117  -0.00569  -0.02702  -1.54121
   D69       -0.35772   0.00056  -0.01525  -0.00346  -0.01874  -0.37646
   D70       -2.55238   0.00006  -0.01178  -0.00269  -0.01436  -2.56674
   D71        1.69003  -0.00075  -0.01884  -0.00459  -0.02347   1.66657
   D72       -1.03512  -0.00014  -0.00289   0.00258  -0.00030  -1.03541
   D73        3.13820   0.00010  -0.00279   0.00250  -0.00030   3.13789
   D74        1.11033  -0.00004  -0.00191   0.00245   0.00054   1.11087
   D75        1.07378  -0.00011  -0.00295   0.00266  -0.00029   1.07349
   D76       -1.03609   0.00012  -0.00285   0.00257  -0.00029  -1.03638
   D77       -3.06395  -0.00002  -0.00198   0.00252   0.00055  -3.06341
   D78       -3.12565  -0.00013  -0.00305   0.00267  -0.00037  -3.12602
   D79        1.04767   0.00010  -0.00295   0.00258  -0.00038   1.04729
   D80       -0.98020  -0.00004  -0.00208   0.00253   0.00046  -0.97974
   D81       -1.56338   0.00044  -0.02645  -0.00307  -0.02957  -1.59295
   D82        1.46667   0.00048  -0.02023  -0.00116  -0.02143   1.44524
   D83        0.55143   0.00007  -0.02625  -0.00291  -0.02917   0.52226
   D84       -2.70171   0.00011  -0.02002  -0.00100  -0.02104  -2.72274
   D85        2.58068   0.00019  -0.02806  -0.00302  -0.03111   2.54956
   D86       -0.67246   0.00024  -0.02184  -0.00112  -0.02298  -0.69544
   D87        3.03134   0.00007   0.00647   0.00119   0.00774   3.03907
   D88       -0.12706   0.00007   0.00266   0.00238   0.00508  -0.12198
   D89       -0.01393  -0.00004   0.00125  -0.00047   0.00083  -0.01310
   D90        3.11085  -0.00004  -0.00256   0.00072  -0.00182   3.10903
   D91       -3.04817   0.00003  -0.00567  -0.00089  -0.00658  -3.05474
   D92        0.11788   0.00001  -0.00162  -0.00205  -0.00366   0.11422
   D93        0.00757  -0.00004  -0.00066   0.00058  -0.00012   0.00746
   D94       -3.10957  -0.00006   0.00339  -0.00058   0.00280  -3.10677
   D95        0.01535   0.00011  -0.00139   0.00019  -0.00125   0.01410
   D96       -2.73889  -0.00035   0.01718   0.00266   0.01993  -2.71896
   D97       -3.11079   0.00011   0.00210  -0.00089   0.00118  -3.10961
   D98        0.41816  -0.00035   0.02068   0.00158   0.02236   0.44051
   D99        0.00178   0.00011  -0.00018  -0.00049  -0.00067   0.00111
   D100       3.13425  -0.00006   0.00230  -0.00063   0.00174   3.13599
   D101       3.11892   0.00013  -0.00424   0.00067  -0.00360   3.11531
   D102      -0.03180  -0.00004  -0.00175   0.00052  -0.00119  -0.03299
   D103      -0.01031  -0.00013   0.00095   0.00018   0.00116  -0.00914
   D104       2.72706  -0.00016  -0.01681  -0.00125  -0.01786   2.70920
   D105       3.14060   0.00004  -0.00159   0.00033  -0.00130   3.13930
   D106      -0.40522   0.00001  -0.01935  -0.00111  -0.02032  -0.42554
   D107       1.12174  -0.00014   0.00093   0.00197   0.00319   1.12493
   D108       3.11756   0.00068  -0.00268   0.00211  -0.00052   3.11704
   D109      -0.89590   0.00125   0.00750   0.00412   0.01136  -0.88454
   D110      -1.55504  -0.00043   0.02160   0.00412   0.02594  -1.52910
   D111       0.44078   0.00039   0.01800   0.00427   0.02223   0.46301
   D112       2.71051   0.00096   0.02818   0.00628   0.03410   2.74461
   D113      -0.74716   0.00038  -0.00990  -0.00135  -0.01108  -0.75824
   D114       2.02561   0.00005   0.00253  -0.00651  -0.00383   2.02178
   D115      -2.85302  -0.00030  -0.02855  -0.02494  -0.05343  -2.90645
   D116       0.58478   0.00015  -0.03742  -0.02060  -0.05793   0.52684
   D117       2.50260   0.00069  -0.00221   0.01023   0.00794   2.51054
   D118       0.56877  -0.00034  -0.00087   0.01021   0.00939   0.57815
   D119      -1.72638   0.00000  -0.00579   0.00939   0.00399  -1.72239
   D120      -0.98919   0.00013   0.00951   0.00457   0.01398  -0.97521
   D121      -2.92303  -0.00090   0.01084   0.00456   0.01543  -2.90760
   D122       1.06501  -0.00055   0.00593   0.00373   0.01003   1.07504
   D123       3.10915  -0.00008  -0.00881   0.00051  -0.00826   3.10089
   D124       1.06237   0.00006  -0.00803   0.00021  -0.00782   1.05455
   D125      -1.06661   0.00003  -0.00779  -0.00076  -0.00860  -1.07521
   D126      -1.06262  -0.00009  -0.00782   0.00057  -0.00721  -1.06983
   D127      -3.10940   0.00005  -0.00705   0.00027  -0.00677  -3.11618
   D128       1.04480   0.00001  -0.00681  -0.00069  -0.00755   1.03726
   D129       1.01542  -0.00013  -0.00832   0.00041  -0.00787   1.00755
   D130      -1.03136   0.00002  -0.00755   0.00011  -0.00743  -1.03880
   D131       3.12284  -0.00002  -0.00731  -0.00086  -0.00820   3.11464
   D132      -1.03634  -0.00035  -0.00336   0.00024  -0.00301  -1.03935
   D133      -3.10648  -0.00028  -0.00367  -0.00025  -0.00374  -3.11022
   D134       1.08518   0.00010  -0.00352   0.00045  -0.00293   1.08225
   D135       1.08990  -0.00014  -0.00272  -0.00058  -0.00332   1.08658
   D136      -0.98024  -0.00007  -0.00303  -0.00107  -0.00405  -0.98429
   D137      -3.07176   0.00032  -0.00289  -0.00038  -0.00324  -3.07500
   D138       3.10854  -0.00038  -0.00369  -0.00034  -0.00402   3.10452
   D139       1.03840  -0.00031  -0.00400  -0.00083  -0.00474   1.03365
   D140      -1.05312   0.00007  -0.00385  -0.00014  -0.00394  -1.05706
   D141       1.29817  -0.00145   0.00148  -0.00103   0.00084   1.29901
   D142      -1.77878  -0.00113  -0.00048   0.00136   0.00105  -1.77773
   D143      -2.86917  -0.00052   0.00156  -0.00037   0.00147  -2.86769
   D144       0.33707  -0.00020  -0.00040   0.00202   0.00168   0.33875
   D145      -0.80565  -0.00063   0.00241  -0.00036   0.00225  -0.80341
   D146       2.40059  -0.00031   0.00045   0.00203   0.00246   2.40304
   D147      -3.11187  -0.00186   0.06525  -0.00456   0.06016  -3.05171
   D148      -0.03532  -0.00215   0.06722  -0.00701   0.05990   0.02459
   D149       2.88792  -0.00050   0.00054  -0.00239  -0.00173   2.88618
   D150      -0.05696  -0.00010  -0.00134  -0.00199  -0.00321  -0.06017
   D151      -0.18963  -0.00007  -0.00144   0.00006  -0.00151  -0.19113
   D152      -3.13451   0.00033  -0.00332   0.00045  -0.00298  -3.13749
   D153       1.97683  -0.00121  -0.06719   0.00542  -0.06166   1.91517
   D154      -2.40755  -0.00166  -0.06934   0.00439  -0.06455  -2.47210
   D155      -0.03146  -0.00149  -0.06599   0.00478  -0.06104  -0.09250
         Item               Value     Threshold  Converged?
 Maximum Force            0.012015     0.000450     NO 
 RMS     Force            0.000795     0.000300     NO 
 Maximum Displacement     0.113576     0.001800     NO 
 RMS     Displacement     0.019013     0.001200     NO 
 Predicted change in Energy=-5.754170D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.172252    0.800116    1.071978
      2          6           0       -4.680027    1.266342   -0.310812
      3          6           0       -4.832400    0.117815   -1.344666
      4          6           0       -3.521274   -0.593143   -1.649461
      5          8           0       -2.570713    0.189288   -2.180148
      6          8           0       -3.348047   -1.821351   -1.400684
      7          6           0       -1.253188    5.055953    1.652146
      8          6           0       -1.088676    4.564340    0.194263
      9          6           0       -0.308980    3.284545    0.108801
     10          6           0       -0.578990    2.063802   -0.485438
     11          7           0        0.944687    3.125896    0.721628
     12          6           0        1.389919    1.852342    0.496037
     13          7           0        0.486377    1.180407   -0.235084
     14          6           0        6.018261    1.134831    1.266601
     15          6           0        5.907004   -0.360095    0.853857
     16          6           0        4.730339   -0.625183   -0.045043
     17          6           0        3.422410   -0.994493    0.224962
     18          7           0        4.759230   -0.409951   -1.432057
     19          6           0        3.510661   -0.636348   -1.948609
     20          7           0        2.669969   -0.987523   -0.962739
     21          1           0       -4.811064    0.004170    1.477508
     22          1           0       -4.175662    1.631185    1.789697
     23          1           0       -3.146037    0.415655    1.006096
     24          1           0       -5.660575    1.747509   -0.195268
     25          1           0       -4.001783    2.024785   -0.723035
     26          1           0       -5.543960   -0.631695   -0.982024
     27          1           0       -5.217481    0.531780   -2.285521
     28          1           0       -1.694835    4.277632    2.286376
     29          1           0       -1.909950    5.932353    1.685095
     30          1           0       -0.293911    5.356548    2.095112
     31          1           0       -2.073069    4.396756   -0.255095
     32          1           0       -0.602409    5.347545   -0.405314
     33          1           0       -1.436885    1.760943   -1.068767
     34          1           0        1.425605    3.834227    1.261083
     35          1           0        2.331360    1.467303    0.851542
     36          1           0        6.123298    1.789403    0.392139
     37          1           0        5.131604    1.451924    1.829335
     38          1           0        6.895424    1.285214    1.906161
     39          1           0        5.807823   -0.976850    1.753825
     40          1           0        6.837358   -0.676901    0.363077
     41          1           0        2.984872   -1.274804    1.169954
     42          1           0        5.579237   -0.153278   -1.968834
     43          1           0        3.256816   -0.536356   -2.991824
     44          8           0       -0.365691   -0.708684   -2.656940
     45          1           0       -0.195214   -1.172282   -3.494103
     46          1           0       -1.578195   -0.275071   -2.467621
     47          6           0       -2.395025   -1.614533    3.414631
     48          1           0       -2.802104   -1.318915    2.443637
     49          1           0       -2.966576   -2.479257    3.778170
     50          1           0       -2.568333   -0.787887    4.114153
     51          6           0       -0.887866   -1.943280    3.332638
     52          1           0       -0.508594   -2.194293    4.331403
     53          1           0       -0.332403   -1.058381    2.992301
     54          6           0       -0.560088   -3.137308    2.384246
     55          1           0       -1.077476   -4.039845    2.732280
     56          1           0        0.517290   -3.337664    2.396550
     57          6           0       -0.978461   -2.807415    0.964163
     58          8           0       -0.295013   -1.986968    0.252006
     59          7           0       -2.117508   -3.325411    0.479762
     60          1           0       -2.528980   -2.933635   -0.391946
     61          1           0       -2.666485   -3.970607    1.033791
     62         30           0        0.600317   -0.748972   -0.988538
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1750014      0.1061779      0.0902027
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2952.5009433787 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19667 LenP2D=   73836.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.64D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.002340   -0.000133    0.000123 Ang=  -0.27 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48308098     A.U. after   10 cycles
            NFock= 10  Conv=0.79D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19667 LenP2D=   73836.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000050029   -0.000022513   -0.000008713
      3        6          -0.000017752   -0.000599228   -0.000045713
      4        6           0.001431714   -0.000109838   -0.000022528
      5        8          -0.001119498   -0.000428020    0.000963001
      6        8          -0.000243620    0.001106782   -0.000251823
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000023169   -0.000237637   -0.000218915
      9        6           0.000369314    0.000452000    0.000049876
     10        6          -0.000035344   -0.000021350    0.000118471
     11        7          -0.000410241   -0.000285767   -0.000073147
     12        6           0.000161898   -0.000041588   -0.000070819
     13        7          -0.000217161   -0.000223389    0.000063176
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000096380   -0.000461386   -0.000024452
     16        6           0.000679756    0.000429170   -0.000381685
     17        6          -0.000459638   -0.000761975    0.000094105
     18        7           0.000056154   -0.000424688   -0.000207360
     19        6           0.000257663   -0.000386371   -0.000015524
     20        7          -0.000679383    0.001408272    0.000700687
     21        1           0.000082032    0.000091901   -0.000063663
     22        1           0.000148113   -0.000025487   -0.000166923
     23        1          -0.000113265   -0.000072784   -0.000001660
     24        1          -0.000256355   -0.000136408   -0.000118278
     25        1           0.000179017    0.000231104   -0.000129833
     26        1           0.000131187    0.000022308    0.000058916
     27        1          -0.000078907    0.000334330   -0.000064018
     28        1           0.000031127    0.000234816   -0.000240927
     29        1           0.000152353    0.000211219    0.000060891
     30        1           0.000151540   -0.000035563    0.000351856
     31        1           0.000000466   -0.000198671   -0.000036320
     32        1          -0.000172617    0.000004297   -0.000092272
     33        1           0.000244634    0.000017414   -0.000039165
     34        1           0.000112879    0.000046986   -0.000132455
     35        1          -0.000000906   -0.000023287    0.000006607
     36        1           0.000059937   -0.000082561   -0.000013317
     37        1          -0.000103718   -0.000025778    0.000038887
     38        1          -0.000063348   -0.000039193   -0.000021013
     39        1          -0.000051489   -0.000108057    0.000117548
     40        1          -0.000040379    0.000075915   -0.000058761
     41        1           0.000054398    0.000244172    0.000044009
     42        1          -0.000019245    0.000131967    0.000009713
     43        1          -0.000032409    0.000192665   -0.000016730
     44        8           0.000996411    0.000591703   -0.000959942
     45        1          -0.001247385    0.000266435    0.001046936
     46        1           0.000287418   -0.001669400   -0.000973193
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000200114   -0.000089828   -0.000188393
     49        1          -0.000194728   -0.000027609   -0.000081542
     50        1          -0.000006251    0.000024314    0.000121576
     51        6          -0.000161360    0.000048189   -0.000094368
     52        1           0.000001204   -0.000245716    0.000183786
     53        1           0.000067333   -0.000025504   -0.000152147
     54        6          -0.000015897    0.000248614    0.000011893
     55        1           0.000040446    0.000095746    0.000105300
     56        1           0.000161923    0.000102794   -0.000172451
     57        6          -0.004540888   -0.001466464   -0.005606017
     58        8           0.006607475    0.000840553    0.008589195
     59        7           0.000373058    0.000706676   -0.001386883
     60        1           0.000178022   -0.000221838    0.001281548
     61        1          -0.000156644    0.000100803    0.000172258
     62       30          -0.002030797   -0.000249996   -0.003118962
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008589195 RMS     0.001070559

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.012500828 RMS     0.000815818
 Search for a local minimum.
 Step number  61 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   56   57   58   59   60
                                                     61
 DE= -1.06D-04 DEPred=-5.75D-05 R= 1.84D+00
 TightC=F SS=  1.41D+00  RLast= 2.20D-01 DXNew= 4.7009D+00 6.6128D-01
 Trust test= 1.84D+00 RLast= 2.20D-01 DXMaxT set to 2.80D+00
 ITU=  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0
     Eigenvalues ---    0.00015   0.00058   0.00144   0.00246   0.00256
     Eigenvalues ---    0.00269   0.00313   0.00349   0.00361   0.00565
     Eigenvalues ---    0.00629   0.00841   0.01059   0.01182   0.01435
     Eigenvalues ---    0.01659   0.01683   0.01825   0.02052   0.02142
     Eigenvalues ---    0.02285   0.02348   0.02365   0.02404   0.02483
     Eigenvalues ---    0.02592   0.02700   0.02720   0.02891   0.02991
     Eigenvalues ---    0.03164   0.03392   0.03522   0.03693   0.03861
     Eigenvalues ---    0.04031   0.04391   0.04459   0.04612   0.04698
     Eigenvalues ---    0.04766   0.04979   0.05033   0.05284   0.05341
     Eigenvalues ---    0.05372   0.05400   0.05445   0.05465   0.05514
     Eigenvalues ---    0.05563   0.05584   0.05609   0.05646   0.05788
     Eigenvalues ---    0.06471   0.07000   0.08427   0.08544   0.08560
     Eigenvalues ---    0.08777   0.08933   0.09252   0.09473   0.09475
     Eigenvalues ---    0.09909   0.11827   0.11970   0.12120   0.12463
     Eigenvalues ---    0.12798   0.12909   0.12969   0.13871   0.14244
     Eigenvalues ---    0.15197   0.15643   0.15697   0.15817   0.15909
     Eigenvalues ---    0.15967   0.15988   0.15992   0.15999   0.16000
     Eigenvalues ---    0.16002   0.16008   0.16017   0.16032   0.16038
     Eigenvalues ---    0.16079   0.16105   0.16148   0.16166   0.16494
     Eigenvalues ---    0.16614   0.17176   0.17592   0.19354   0.19365
     Eigenvalues ---    0.20434   0.21537   0.21974   0.22486   0.22649
     Eigenvalues ---    0.22740   0.23065   0.23781   0.23916   0.24237
     Eigenvalues ---    0.24464   0.25305   0.26079   0.27706   0.27904
     Eigenvalues ---    0.28493   0.28623   0.28850   0.29176   0.29650
     Eigenvalues ---    0.30458   0.31348   0.32573   0.32750   0.34248
     Eigenvalues ---    0.36702   0.36902   0.36982   0.37078   0.37125
     Eigenvalues ---    0.37184   0.37209   0.37215   0.37221   0.37226
     Eigenvalues ---    0.37227   0.37229   0.37229   0.37230   0.37231
     Eigenvalues ---    0.37232   0.37234   0.37239   0.37244   0.37257
     Eigenvalues ---    0.37263   0.37271   0.37292   0.37303   0.37314
     Eigenvalues ---    0.37530   0.37994   0.39018   0.41012   0.42975
     Eigenvalues ---    0.43554   0.43930   0.44564   0.47179   0.47448
     Eigenvalues ---    0.47690   0.47699   0.48235   0.50637   0.51136
     Eigenvalues ---    0.58436   0.59586   0.59879   0.60958   0.62638
     Eigenvalues ---    0.67825   0.77091   1.17801   4.558151000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    61   60   59   58   57
 RFO step:  Lambda=-1.25659765D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.68560    0.00798   -0.76302   -0.29529    0.36473
 Iteration  1 RMS(Cart)=  0.02261765 RMS(Int)=  0.00039386
 Iteration  2 RMS(Cart)=  0.00070533 RMS(Int)=  0.00011728
 Iteration  3 RMS(Cart)=  0.00000011 RMS(Int)=  0.00011728
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00014   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00007   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735  -0.00019   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00060   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99113  -0.00003  -0.00001   0.00000   0.00000   8.99113
    Z7        3.25691  -0.00041   0.00000   0.00000   0.00000   3.25691
   X14       10.67113   0.00057   0.00000   0.00000   0.00000  10.67113
   Y14        1.10937   0.00003   0.00000   0.00000   0.00000   1.10937
   Z14        4.16561  -0.00007   0.00000   0.00000   0.00000   4.16561
   X47       -5.76905  -0.00113   0.00000   0.00000   0.00000  -5.76905
   Y47       -3.52320  -0.00055   0.00001   0.00000   0.00000  -3.52320
   Z47        6.28750  -0.00039   0.00000   0.00000   0.00000   6.28750
    R1        2.91980  -0.00002   0.00020   0.00036   0.00054   2.92035
    R2        2.07532  -0.00014  -0.00008  -0.00007  -0.00014   2.07517
    R3        2.07510  -0.00014  -0.00008   0.00002  -0.00003   2.07507
    R4        2.07463  -0.00008  -0.00029  -0.00001  -0.00034   2.07430
    R5        2.93436  -0.00021   0.00180   0.00018   0.00195   2.93631
    R6        2.07556   0.00016   0.00001  -0.00003  -0.00002   2.07554
    R7        2.07455   0.00032  -0.00015   0.00008  -0.00007   2.07448
    R8        2.87674  -0.00006  -0.00072  -0.00020  -0.00096   2.87578
    R9        2.06974  -0.00009  -0.00001   0.00005   0.00004   2.06978
   R10        2.07428   0.00020  -0.00102   0.00002  -0.00100   2.07328
   R11        2.53350  -0.00108   0.00590  -0.00018   0.00580   2.53930
   R12        2.39063  -0.00106  -0.00122  -0.00018  -0.00124   2.38939
   R13        2.14079   0.00052  -0.00677  -0.00159  -0.00847   2.13232
   R14        7.25617  -0.00039   0.01592  -0.02412  -0.00824   7.24792
   R15        2.92399   0.00074   0.00008   0.00016   0.00035   2.92434
   R16        2.07275  -0.00030   0.00019  -0.00012   0.00020   2.07295
   R17        2.07052   0.00008  -0.00027   0.00009  -0.00036   2.07017
   R18        2.07594   0.00029  -0.00021   0.00002  -0.00019   2.07574
   R19        2.83654   0.00024   0.00055  -0.00019   0.00053   2.83708
   R20        2.06926   0.00004   0.00005   0.00001   0.00006   2.06932
   R21        2.07815  -0.00004  -0.00012  -0.00007  -0.00019   2.07796
   R22        2.61592   0.00009   0.00008   0.00000   0.00016   2.61608
   R23        2.65398  -0.00011  -0.00002  -0.00025  -0.00023   2.65374
   R24        2.65778  -0.00002   0.00014  -0.00025  -0.00003   2.65775
   R25        2.04229  -0.00016  -0.00003  -0.00009  -0.00012   2.04216
   R26        2.58489   0.00019  -0.00033  -0.00005  -0.00029   2.58460
   R27        1.91229   0.00000  -0.00005   0.00001  -0.00004   1.91226
   R28        2.53704  -0.00006   0.00010  -0.00003   0.00009   2.53713
   R29        2.03613   0.00001   0.00008   0.00001   0.00009   2.03622
   R30        3.92007   0.00001   0.00540  -0.00062   0.00495   3.92502
   R31        2.93823  -0.00020  -0.00119   0.00033  -0.00091   2.93732
   R32        2.07370  -0.00003  -0.00002   0.00001  -0.00002   2.07367
   R33        2.07300   0.00010  -0.00002  -0.00002   0.00006   2.07306
   R34        2.07101  -0.00006  -0.00005  -0.00001  -0.00012   2.07089
   R35        2.84266  -0.00064   0.00004  -0.00009   0.00000   2.84267
   R36        2.07023   0.00017   0.00010  -0.00001   0.00009   2.07032
   R37        2.07594  -0.00004  -0.00002  -0.00001  -0.00004   2.07590
   R38        2.61846  -0.00044  -0.00064  -0.00002  -0.00055   2.61791
   R39        2.65301   0.00017   0.00131   0.00010   0.00133   2.65434
   R40        2.65697  -0.00065   0.00064  -0.00024   0.00051   2.65747
   R41        2.03795  -0.00005  -0.00005   0.00001  -0.00004   2.03790
   R42        2.58900   0.00021  -0.00096  -0.00003  -0.00105   2.58795
   R43        1.91453   0.00001  -0.00013   0.00002  -0.00011   1.91442
   R44        2.53676   0.00027   0.00000   0.00013   0.00018   2.53694
   R45        2.03769   0.00004   0.00006   0.00001   0.00007   2.03777
   R46        3.93727  -0.00096   0.00313  -0.00095   0.00228   3.93955
   R47        1.83686  -0.00110   0.00130  -0.00051   0.00075   1.83761
   R48        2.45957  -0.00046   0.01558   0.00472   0.02020   2.47977
   R49        3.64397   0.00049  -0.00176  -0.00019  -0.00194   3.64203
   R50        2.06658   0.00020  -0.00037  -0.00002  -0.00032   2.06626
   R51        2.07576   0.00011  -0.00022   0.00015  -0.00025   2.07551
   R52        2.07243   0.00009   0.00007   0.00007   0.00020   2.07262
   R53        2.91920  -0.00061  -0.00012  -0.00009  -0.00011   2.91909
   R54        2.07387   0.00023  -0.00016  -0.00023  -0.00039   2.07348
   R55        2.07648   0.00006   0.00013   0.00008   0.00022   2.07669
   R56        2.94736   0.00013   0.00109  -0.00024   0.00080   2.94816
   R57        2.07301  -0.00007  -0.00024   0.00006  -0.00018   2.07283
   R58        2.07099   0.00011  -0.00036   0.00009  -0.00027   2.07072
   R59        2.86622   0.00009   0.00052  -0.00041   0.00018   2.86640
   R60        2.42549  -0.00046  -0.00001  -0.00020  -0.00003   2.42546
   R61        2.53561  -0.00056   0.00095  -0.00004   0.00091   2.53652
   R62        3.71907  -0.00039   0.00092   0.00047   0.00156   3.72063
   R63        1.96629  -0.00126   0.00030  -0.00048  -0.00018   1.96611
   R64        1.91283   0.00012  -0.00007   0.00002  -0.00005   1.91279
    A1        1.93693  -0.00002   0.00034  -0.00020   0.00014   1.93707
    A2        1.93431  -0.00009  -0.00031   0.00010  -0.00022   1.93409
    A3        1.93816   0.00004  -0.00064   0.00005  -0.00057   1.93760
    A4        1.88112   0.00010   0.00040   0.00023   0.00061   1.88172
    A5        1.88818  -0.00004   0.00007  -0.00015  -0.00006   1.88811
    A6        1.88301   0.00001   0.00018  -0.00003   0.00015   1.88315
    A7        1.98769  -0.00001   0.00106   0.00010   0.00108   1.98877
    A8        1.90862   0.00007   0.00067   0.00011   0.00083   1.90945
    A9        1.91929   0.00005  -0.00019   0.00018   0.00000   1.91929
   A10        1.88228  -0.00012  -0.00106  -0.00059  -0.00163   1.88064
   A11        1.89824  -0.00002   0.00019  -0.00008   0.00014   1.89838
   A12        1.86335   0.00004  -0.00081   0.00028  -0.00054   1.86281
   A13        1.97602   0.00038  -0.00215   0.00023  -0.00205   1.97397
   A14        1.92779  -0.00003  -0.00147  -0.00018  -0.00162   1.92617
   A15        1.90304  -0.00038  -0.00003  -0.00048  -0.00046   1.90258
   A16        1.88204  -0.00018   0.00099   0.00007   0.00108   1.88312
   A17        1.88249   0.00007   0.00174   0.00006   0.00185   1.88433
   A18        1.89016   0.00014   0.00114   0.00032   0.00144   1.89160
   A19        2.00133   0.00024  -0.00378   0.00038  -0.00338   1.99795
   A20        2.13174  -0.00055   0.00208  -0.00013   0.00196   2.13370
   A21        2.15001   0.00032   0.00167  -0.00025   0.00139   2.15140
   A22        2.07420   0.00034   0.00189  -0.00202  -0.00060   2.07361
   A23        1.41123  -0.00043  -0.00140   0.00463   0.00313   1.41436
   A24        1.94139  -0.00013   0.00077  -0.00012   0.00054   1.94193
   A25        1.92431   0.00007   0.00025  -0.00001   0.00031   1.92462
   A26        1.95414   0.00026  -0.00032   0.00041   0.00006   1.95420
   A27        1.88477   0.00002  -0.00074   0.00006  -0.00064   1.88413
   A28        1.88874  -0.00008   0.00006  -0.00019  -0.00022   1.88852
   A29        1.86756  -0.00016  -0.00008  -0.00016  -0.00011   1.86745
   A30        1.96034   0.00054   0.00218  -0.00040   0.00219   1.96253
   A31        1.91739  -0.00014   0.00025  -0.00001   0.00016   1.91755
   A32        1.91181  -0.00005  -0.00023   0.00024  -0.00018   1.91163
   A33        1.88927  -0.00020  -0.00090  -0.00007  -0.00108   1.88819
   A34        1.92463  -0.00021  -0.00053   0.00021  -0.00043   1.92419
   A35        1.85747   0.00004  -0.00093   0.00005  -0.00083   1.85664
   A36        2.31177  -0.00026  -0.00094  -0.00029  -0.00127   2.31049
   A37        2.13548   0.00054   0.00110   0.00027   0.00148   2.13696
   A38        1.83570  -0.00028  -0.00010   0.00001  -0.00016   1.83554
   A39        1.90682   0.00027   0.00027  -0.00006   0.00029   1.90711
   A40        2.25708  -0.00005  -0.00103   0.00004  -0.00103   2.25605
   A41        2.11925  -0.00021   0.00077   0.00002   0.00075   2.11999
   A42        1.90050   0.00019  -0.00012   0.00007  -0.00002   1.90048
   A43        2.18679  -0.00008  -0.00012   0.00006  -0.00009   2.18670
   A44        2.19560  -0.00011   0.00013  -0.00012  -0.00002   2.19558
   A45        1.91425  -0.00006   0.00049  -0.00013   0.00039   1.91464
   A46        2.16844   0.00005  -0.00037   0.00002  -0.00036   2.16808
   A47        2.20045   0.00001  -0.00013   0.00011  -0.00003   2.20042
   A48        1.86750  -0.00012  -0.00054   0.00011  -0.00050   1.86700
   A49        2.16657  -0.00010   0.00421   0.00133   0.00548   2.17205
   A50        2.24764   0.00023  -0.00381  -0.00145  -0.00516   2.24248
   A51        1.94854  -0.00008   0.00120   0.00001   0.00123   1.94978
   A52        1.93506  -0.00006   0.00001   0.00017   0.00013   1.93519
   A53        1.92209  -0.00002   0.00015  -0.00008   0.00012   1.92221
   A54        1.88991   0.00009  -0.00064  -0.00002  -0.00072   1.88920
   A55        1.88239   0.00004  -0.00059  -0.00011  -0.00065   1.88174
   A56        1.88377   0.00003  -0.00019   0.00002  -0.00020   1.88357
   A57        1.96495  -0.00083   0.00207  -0.00009   0.00214   1.96710
   A58        1.90677   0.00001  -0.00024   0.00009  -0.00014   1.90663
   A59        1.91269   0.00046   0.00060   0.00012   0.00061   1.91330
   A60        1.89745   0.00023  -0.00078  -0.00026  -0.00109   1.89636
   A61        1.92269   0.00025  -0.00078  -0.00001  -0.00083   1.92185
   A62        1.85597  -0.00008  -0.00106   0.00016  -0.00088   1.85509
   A63        2.30350  -0.00153   0.00326  -0.00050   0.00288   2.30638
   A64        2.14988   0.00136  -0.00233   0.00042  -0.00207   2.14781
   A65        1.82637   0.00016  -0.00027   0.00015  -0.00016   1.82622
   A66        1.91689   0.00013   0.00028  -0.00008   0.00026   1.91715
   A67        2.24336  -0.00017   0.00040  -0.00006   0.00032   2.24367
   A68        2.12278   0.00004  -0.00073   0.00015  -0.00061   2.12217
   A69        1.90541  -0.00026  -0.00009  -0.00018  -0.00026   1.90516
   A70        2.18823   0.00013  -0.00049   0.00012  -0.00038   2.18785
   A71        2.18919   0.00013   0.00050   0.00010   0.00059   2.18978
   A72        1.91460  -0.00016   0.00048   0.00003   0.00063   1.91523
   A73        2.17000   0.00007   0.00009   0.00017   0.00019   2.17018
   A74        2.19857   0.00009  -0.00054  -0.00020  -0.00081   2.19776
   A75        1.86140   0.00013  -0.00039   0.00008  -0.00047   1.86093
   A76        2.14436  -0.00085   0.00127   0.00169   0.00291   2.14727
   A77        2.19327   0.00088  -0.00920  -0.00228  -0.01172   2.18155
   A78        2.03483  -0.00059  -0.00009  -0.00252  -0.00228   2.03255
   A79        2.27490  -0.00054  -0.00156  -0.00113  -0.00281   2.27209
   A80        1.92602   0.00095   0.00375   0.00134   0.00481   1.93083
   A81        1.00873   0.00033  -0.00717   0.00560  -0.00170   1.00703
   A82        2.99761  -0.00015   0.00724   0.00179   0.00859   3.00620
   A83        1.88912  -0.00022   0.00067  -0.00028   0.00046   1.88957
   A84        1.87944   0.00003  -0.00039   0.00017  -0.00030   1.87913
   A85        1.95366   0.00014   0.00078   0.00009   0.00080   1.95446
   A86        1.87555  -0.00006  -0.00009  -0.00018  -0.00019   1.87536
   A87        1.93659   0.00018  -0.00015   0.00020   0.00012   1.93671
   A88        1.92671  -0.00008  -0.00083  -0.00001  -0.00090   1.92581
   A89        1.91511  -0.00029  -0.00042   0.00013  -0.00033   1.91478
   A90        1.91586  -0.00047   0.00047  -0.00031   0.00032   1.91618
   A91        1.98257   0.00146   0.00144   0.00061   0.00185   1.98442
   A92        1.86646   0.00030  -0.00066   0.00055  -0.00013   1.86633
   A93        1.88143  -0.00053  -0.00021  -0.00080  -0.00096   1.88047
   A94        1.89858  -0.00052  -0.00075  -0.00018  -0.00089   1.89769
   A95        1.91540   0.00032   0.00119   0.00022   0.00121   1.91661
   A96        1.91743  -0.00089  -0.00092  -0.00046  -0.00130   1.91613
   A97        1.92286   0.00096  -0.00164  -0.00009  -0.00151   1.92135
   A98        1.88566   0.00018   0.00057   0.00009   0.00069   1.88636
   A99        1.92399  -0.00028   0.00037   0.00036   0.00072   1.92471
   A100       1.89805  -0.00033   0.00046  -0.00012   0.00020   1.89825
   A101       2.10789  -0.00232   0.00018  -0.00120  -0.00074   2.10716
   A102       2.08082   0.00158  -0.00045   0.00056  -0.00003   2.08079
   A103       2.09265   0.00072   0.00031   0.00049   0.00066   2.09332
   A104       3.03284  -0.01250  -0.01211  -0.00510  -0.01760   3.01523
   A105       2.08609  -0.00004   0.00079  -0.00003   0.00076   2.08685
   A106       2.10467  -0.00007  -0.00025  -0.00031  -0.00055   2.10412
   A107       2.07609   0.00003  -0.00050  -0.00032  -0.00082   2.07527
   A108       1.72800   0.00043   0.00256  -0.00035   0.00229   1.73028
   A109       1.84140   0.00047  -0.00307   0.00055  -0.00267   1.83872
   A110       1.90830  -0.00089  -0.00832  -0.00144  -0.00939   1.89891
   A111       2.10684   0.00008  -0.00327  -0.00255  -0.00592   2.10092
   A112       1.95204  -0.00103  -0.00302  -0.00050  -0.00360   1.94845
   A113       1.90776   0.00084   0.01247   0.00379   0.01620   1.92396
    D1       -0.95625   0.00001   0.00878   0.00023   0.00898  -0.94727
    D2        1.15070  -0.00011   0.00861  -0.00038   0.00820   1.15890
    D3       -3.09172   0.00001   0.00792   0.00012   0.00803  -3.08369
    D4       -3.04576  -0.00005   0.00826   0.00000   0.00827  -3.03749
    D5       -0.93882  -0.00016   0.00809  -0.00061   0.00750  -0.93132
    D6        1.10195  -0.00004   0.00740  -0.00010   0.00732   1.10927
    D7        1.14472  -0.00002   0.00867  -0.00006   0.00860   1.15333
    D8       -3.03152  -0.00013   0.00850  -0.00067   0.00783  -3.02369
    D9       -0.99075  -0.00002   0.00780  -0.00017   0.00766  -0.98309
   D10       -1.06869   0.00001   0.00884   0.00040   0.00929  -1.05940
   D11        1.04388   0.00002   0.00755   0.00052   0.00809   1.05197
   D12        3.11894  -0.00007   0.00805   0.00051   0.00860   3.12754
   D13        3.09288   0.00001   0.00806   0.00062   0.00871   3.10159
   D14       -1.07774   0.00002   0.00677   0.00074   0.00751  -1.07023
   D15        0.99732  -0.00006   0.00727   0.00073   0.00802   1.00534
   D16        1.07832   0.00004   0.00948   0.00065   0.01014   1.08846
   D17       -3.09230   0.00005   0.00819   0.00077   0.00894  -3.08336
   D18       -1.01724  -0.00003   0.00868   0.00076   0.00945  -1.00779
   D19       -1.06829   0.00001  -0.02120  -0.00127  -0.02245  -1.09074
   D20        2.05756   0.00025  -0.02349  -0.00109  -0.02461   2.03296
   D21        3.07669  -0.00008  -0.01863  -0.00124  -0.01982   3.05687
   D22       -0.08064   0.00016  -0.02091  -0.00106  -0.02198  -0.10262
   D23        1.03895  -0.00018  -0.02138  -0.00168  -0.02305   1.01590
   D24       -2.11838   0.00006  -0.02367  -0.00150  -0.02521  -2.14359
   D25       -3.10541   0.00054  -0.00439  -0.00223  -0.00692  -3.11233
   D26        0.05211   0.00031  -0.00208  -0.00241  -0.00474   0.04736
   D27        2.95787  -0.00038   0.00253   0.00087   0.00319   2.96106
   D28       -0.20081  -0.00012   0.00000   0.00107   0.00080  -0.20002
   D29       -1.94754   0.00007   0.07148   0.03702   0.10856  -1.83897
   D30        1.06826   0.00051   0.01267  -0.00335   0.00957   1.07784
   D31       -0.95157  -0.00009   0.00816  -0.00639   0.00181  -0.94976
   D32        1.15225  -0.00010   0.00862  -0.00675   0.00200   1.15425
   D33       -3.09652  -0.00016   0.00751  -0.00656   0.00098  -3.09554
   D34       -3.04200  -0.00009   0.00841  -0.00638   0.00206  -3.03994
   D35       -0.93818  -0.00009   0.00888  -0.00674   0.00225  -0.93593
   D36        1.09624  -0.00015   0.00776  -0.00655   0.00123   1.09747
   D37        1.16411  -0.00010   0.00855  -0.00644   0.00196   1.16607
   D38       -3.01525  -0.00011   0.00902  -0.00680   0.00215  -3.01310
   D39       -0.98083  -0.00017   0.00790  -0.00661   0.00113  -0.97970
   D40        2.21072  -0.00012   0.01219   0.00025   0.01255   2.22327
   D41       -0.90359  -0.00011   0.00924   0.00051   0.00980  -0.89379
   D42        0.09074  -0.00014   0.01111   0.00056   0.01169   0.10243
   D43       -3.02358  -0.00013   0.00816   0.00083   0.00894  -3.01464
   D44       -1.93475   0.00005   0.01303   0.00042   0.01354  -1.92121
   D45        1.23412   0.00005   0.01009   0.00069   0.01079   1.24491
   D46       -3.11437   0.00010  -0.00295   0.00052  -0.00258  -3.11695
   D47        0.03633   0.00003  -0.00428   0.00051  -0.00377   0.03255
   D48        0.00335   0.00010  -0.00035   0.00029  -0.00015   0.00320
   D49       -3.12914   0.00004  -0.00168   0.00028  -0.00135  -3.13049
   D50        3.11742  -0.00004   0.00214  -0.00056   0.00170   3.11912
   D51        0.00051  -0.00010   0.00767  -0.00088   0.00684   0.00735
   D52       -0.00332  -0.00004  -0.00009  -0.00035  -0.00038  -0.00371
   D53       -3.12024  -0.00009   0.00544  -0.00067   0.00476  -3.11547
   D54       -0.00219  -0.00013   0.00068  -0.00013   0.00064  -0.00155
   D55       -3.08985  -0.00022   0.00349   0.00029   0.00399  -3.08586
   D56        3.13115  -0.00007   0.00186  -0.00012   0.00171   3.13287
   D57        0.04349  -0.00016   0.00468   0.00031   0.00506   0.04856
   D58        0.00208  -0.00005   0.00053   0.00028   0.00081   0.00289
   D59        3.13417   0.00004   0.00040   0.00035   0.00068   3.13485
   D60        3.11884   0.00001  -0.00504   0.00061  -0.00437   3.11447
   D61       -0.03226   0.00009  -0.00517   0.00068  -0.00450  -0.03676
   D62        0.00005   0.00011  -0.00073  -0.00009  -0.00088  -0.00084
   D63        3.08437   0.00019  -0.00341  -0.00042  -0.00396   3.08041
   D64       -3.13183   0.00002  -0.00059  -0.00016  -0.00075  -3.13258
   D65       -0.04750   0.00009  -0.00327  -0.00049  -0.00383  -0.05134
   D66        2.69895   0.00062  -0.02100  -0.00640  -0.02758   2.67137
   D67        0.50868   0.00015  -0.01734  -0.00363  -0.02101   0.48767
   D68       -1.54121  -0.00064  -0.02615  -0.00764  -0.03385  -1.57506
   D69       -0.37646   0.00053  -0.01772  -0.00596  -0.02375  -0.40021
   D70       -2.56674   0.00006  -0.01406  -0.00318  -0.01717  -2.58391
   D71        1.66657  -0.00073  -0.02287  -0.00720  -0.03002   1.63655
   D72       -1.03541  -0.00014  -0.00159   0.00162   0.00012  -1.03530
   D73        3.13789   0.00011  -0.00180   0.00195   0.00019   3.13808
   D74        1.11087  -0.00006  -0.00073   0.00164   0.00098   1.11185
   D75        1.07349  -0.00012  -0.00159   0.00173   0.00014   1.07364
   D76       -1.03638   0.00013  -0.00180   0.00205   0.00021  -1.03617
   D77       -3.06341  -0.00004  -0.00073   0.00174   0.00101  -3.06240
   D78       -3.12602  -0.00013  -0.00173   0.00181   0.00005  -3.12597
   D79        1.04729   0.00012  -0.00194   0.00214   0.00012   1.04741
   D80       -0.97974  -0.00005  -0.00087   0.00182   0.00092  -0.97882
   D81       -1.59295   0.00043  -0.03100  -0.00321  -0.03430  -1.62725
   D82        1.44524   0.00045  -0.02181  -0.00216  -0.02405   1.42119
   D83        0.52226   0.00006  -0.03050  -0.00333  -0.03384   0.48842
   D84       -2.72274   0.00008  -0.02131  -0.00228  -0.02359  -2.74633
   D85        2.54956   0.00024  -0.03266  -0.00329  -0.03599   2.51357
   D86       -0.69544   0.00026  -0.02347  -0.00224  -0.02574  -0.72118
   D87        3.03907   0.00006   0.00829   0.00097   0.00939   3.04846
   D88       -0.12198   0.00005   0.00560   0.00198   0.00765  -0.11433
   D89       -0.01310  -0.00003   0.00050   0.00004   0.00063  -0.01247
   D90        3.10903  -0.00004  -0.00219   0.00105  -0.00110   3.10793
   D91       -3.05474   0.00005  -0.00724  -0.00060  -0.00788  -3.06262
   D92        0.11422   0.00001  -0.00391  -0.00196  -0.00585   0.10837
   D93        0.00746  -0.00005   0.00007   0.00017   0.00017   0.00763
   D94       -3.10677  -0.00009   0.00340  -0.00119   0.00220  -3.10457
   D95        0.01410   0.00010  -0.00089  -0.00024  -0.00122   0.01289
   D96       -2.71896  -0.00053   0.02096   0.00156   0.02263  -2.69633
   D97       -3.10961   0.00011   0.00156  -0.00116   0.00036  -3.10925
   D98        0.44051  -0.00051   0.02341   0.00064   0.02421   0.46472
   D99        0.00111   0.00011  -0.00064  -0.00033  -0.00095   0.00015
   D100       3.13599  -0.00007   0.00208  -0.00078   0.00142   3.13741
   D101       3.11531   0.00015  -0.00399   0.00103  -0.00300   3.11231
   D102      -0.03299  -0.00003  -0.00127   0.00058  -0.00063  -0.03362
   D103      -0.00914  -0.00013   0.00093   0.00034   0.00131  -0.00783
   D104       2.70920  -0.00001  -0.01870  -0.00031  -0.01864   2.69056
   D105       3.13930   0.00006  -0.00185   0.00080  -0.00111   3.13818
   D106      -0.42554   0.00017  -0.02148   0.00015  -0.02107  -0.44661
   D107       1.12493  -0.00001   0.00228   0.00212   0.00466   1.12959
   D108       3.11704   0.00093  -0.00112   0.00142   0.00040   3.11744
   D109      -0.88454   0.00116   0.01152   0.00412   0.01544  -0.86910
   D110      -1.52910  -0.00046   0.02577   0.00344   0.02933  -1.49977
   D111       0.46301   0.00048   0.02237   0.00275   0.02506   0.48808
   D112       2.74461   0.00071   0.03501   0.00545   0.04011   2.78472
   D113      -0.75824   0.00052  -0.01076  -0.00256  -0.01266  -0.77089
   D114       2.02178   0.00001  -0.00222  -0.01085  -0.01271   2.00907
   D115      -2.90645  -0.00028  -0.05042  -0.04081  -0.09138  -2.99783
   D116       0.52684   0.00037  -0.05640  -0.03378  -0.09009   0.43676
   D117       2.51054   0.00052   0.00671   0.01280   0.01946   2.53001
   D118       0.57815  -0.00042   0.00741   0.01417   0.02158   0.59974
   D119      -1.72239   0.00015   0.00154   0.01328   0.01504  -1.70735
   D120      -0.97521  -0.00019   0.01427   0.00431   0.01836  -0.95685
   D121      -2.90760  -0.00114   0.01497   0.00568   0.02048  -2.88712
   D122       1.07504  -0.00057   0.00910   0.00479   0.01394   1.08897
   D123       3.10089  -0.00002  -0.00961   0.00137  -0.00829   3.09260
   D124       1.05455   0.00007  -0.00884   0.00081  -0.00812   1.04642
   D125      -1.07521   0.00008  -0.00921   0.00085  -0.00850  -1.08371
   D126      -1.06983  -0.00008  -0.00832   0.00121  -0.00707  -1.07691
   D127      -3.11618   0.00001  -0.00755   0.00065  -0.00691  -3.12308
   D128       1.03726   0.00002  -0.00792   0.00069  -0.00729   1.02997
   D129       1.00755  -0.00009  -0.00907   0.00111  -0.00782   0.99973
   D130      -1.03880   0.00000  -0.00830   0.00054  -0.00765  -1.04645
   D131       3.11464   0.00001  -0.00867   0.00059  -0.00803   3.10661
   D132      -1.03935  -0.00036  -0.00441  -0.00356  -0.00784  -1.04719
   D133      -3.11022  -0.00024  -0.00528  -0.00353  -0.00863  -3.11885
   D134       1.08225   0.00012  -0.00423  -0.00303  -0.00712   1.07513
   D135       1.08658  -0.00015  -0.00416  -0.00357  -0.00774   1.07884
   D136      -0.98429  -0.00003  -0.00503  -0.00354  -0.00854  -0.99282
   D137      -3.07500   0.00033  -0.00398  -0.00304  -0.00702  -3.08203
   D138       3.10452  -0.00036  -0.00544  -0.00344  -0.00886   3.09566
   D139       1.03365  -0.00024  -0.00630  -0.00341  -0.00966   1.02399
   D140      -1.05706   0.00012  -0.00526  -0.00291  -0.00815  -1.06521
   D141       1.29901  -0.00132   0.00190  -0.00702  -0.00484   1.29417
   D142      -1.77773  -0.00104   0.00129  -0.00449  -0.00305  -1.78078
   D143      -2.86769  -0.00048   0.00256  -0.00657  -0.00383  -2.87153
   D144       0.33875  -0.00019   0.00195  -0.00405  -0.00205   0.33671
   D145      -0.80341  -0.00062   0.00374  -0.00633  -0.00245  -0.80585
   D146       2.40304  -0.00033   0.00313  -0.00380  -0.00066   2.40238
   D147      -3.05171  -0.00207   0.05250  -0.04559   0.00686  -3.04486
   D148       0.02459  -0.00233   0.05309  -0.04813   0.00503   0.02962
   D149       2.88618  -0.00051  -0.00111  -0.00467  -0.00571   2.88047
   D150      -0.06017  -0.00002  -0.00135  -0.00075  -0.00203  -0.06220
   D151      -0.19113  -0.00011  -0.00171  -0.00210  -0.00389  -0.19502
   D152      -3.13749   0.00038  -0.00195   0.00182  -0.00020  -3.13769
   D153       1.91517  -0.00122  -0.05598   0.05041  -0.00570   1.90947
   D154      -2.47210  -0.00170  -0.05903   0.04896  -0.00981  -2.48191
   D155      -0.09250  -0.00175  -0.05471   0.04846  -0.00617  -0.09867
         Item               Value     Threshold  Converged?
 Maximum Force            0.012394     0.000450     NO 
 RMS     Force            0.000825     0.000300     NO 
 Maximum Displacement     0.128609     0.001800     NO 
 RMS     Displacement     0.023214     0.001200     NO 
 Predicted change in Energy=-8.486441D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.166843    0.800105    1.072104
      2          6           0       -4.676193    1.282088   -0.305014
      3          6           0       -4.829690    0.145832   -1.353702
      4          6           0       -3.520138   -0.567517   -1.657127
      5          8           0       -2.571969    0.215792   -2.198458
      6          8           0       -3.343200   -1.792367   -1.397957
      7          6           0       -1.248686    5.054363    1.668212
      8          6           0       -1.071571    4.562283    0.211768
      9          6           0       -0.303534    3.274817    0.131135
     10          6           0       -0.575007    2.063035   -0.480719
     11          7           0        0.936409    3.096378    0.765770
     12          6           0        1.371973    1.820432    0.535809
     13          7           0        0.475962    1.165596   -0.219778
     14          6           0        6.023679    1.136970    1.262563
     15          6           0        5.906643   -0.353493    0.837271
     16          6           0        4.725670   -0.610791   -0.058241
     17          6           0        3.427622   -1.014848    0.208166
     18          7           0        4.742044   -0.357535   -1.439742
     19          6           0        3.495911   -0.596176   -1.955195
     20          7           0        2.668334   -0.992673   -0.975303
     21          1           0       -4.799495   -0.006927    1.464978
     22          1           0       -4.177944    1.620960    1.801388
     23          1           0       -3.137596    0.425129    1.001936
     24          1           0       -5.657215    1.760931   -0.184040
     25          1           0       -3.999191    2.046181   -0.708656
     26          1           0       -5.547241   -0.603134   -1.001829
     27          1           0       -5.207292    0.573186   -2.290975
     28          1           0       -1.703750    4.279513    2.297373
     29          1           0       -1.898792    5.935697    1.694684
     30          1           0       -0.292257    5.347103    2.122205
     31          1           0       -2.052072    4.404779   -0.249665
     32          1           0       -0.571397    5.341575   -0.381251
     33          1           0       -1.425701    1.775973   -1.082181
     34          1           0        1.412591    3.792651    1.324736
     35          1           0        2.302134    1.421698    0.905762
     36          1           0        6.125978    1.800093    0.394255
     37          1           0        5.140717    1.451356    1.832639
     38          1           0        6.904323    1.279623    1.898991
     39          1           0        5.810292   -0.977860    1.732341
     40          1           0        6.833819   -0.669100    0.339794
     41          1           0        3.001333   -1.330724    1.147034
     42          1           0        5.553932   -0.070879   -1.973571
     43          1           0        3.233870   -0.474793   -2.994145
     44          8           0       -0.363612   -0.699504   -2.661998
     45          1           0       -0.196222   -1.165470   -3.498933
     46          1           0       -1.580991   -0.245016   -2.479249
     47          6           0       -2.387644   -1.623658    3.403823
     48          1           0       -2.781315   -1.307298    2.434026
     49          1           0       -2.975498   -2.484508    3.749726
     50          1           0       -2.554553   -0.804687    4.114011
     51          6           0       -0.884864   -1.973767    3.331506
     52          1           0       -0.517755   -2.237162    4.331401
     53          1           0       -0.313490   -1.094755    3.002057
     54          6           0       -0.563972   -3.166052    2.377885
     55          1           0       -1.089417   -4.066570    2.718699
     56          1           0        0.511814   -3.373862    2.392868
     57          6           0       -0.974887   -2.823092    0.958618
     58          8           0       -0.284153   -2.000092    0.256537
     59          7           0       -2.115677   -3.330613    0.465962
     60          1           0       -2.524683   -2.927083   -0.401421
     61          1           0       -2.669448   -3.977748    1.012870
     62         30           0        0.596855   -0.758692   -0.992146
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1747915      0.1062827      0.0903385
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2952.6233968089 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19677 LenP2D=   73856.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.64D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995   -0.003097   -0.000284    0.000155 Ang=  -0.36 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48319965     A.U. after   10 cycles
            NFock= 10  Conv=0.95D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19677 LenP2D=   73856.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000156050   -0.000123713   -0.000168660
      3        6          -0.000024027   -0.000525428    0.000501107
      4        6           0.002669664    0.000753445   -0.000608679
      5        8          -0.001654761   -0.001346884    0.001445213
      6        8           0.000034418    0.001273950   -0.000296681
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000057098   -0.000266792   -0.000184903
      9        6           0.000224063    0.000473825    0.000076319
     10        6          -0.000032326   -0.000059995    0.000023040
     11        7          -0.000575739   -0.000089271    0.000132929
     12        6           0.000293634   -0.000204211   -0.000079302
     13        7           0.000025371   -0.000338827    0.000022589
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000263660   -0.000648134    0.000090531
     16        6           0.001120352    0.000366659   -0.000835230
     17        6          -0.000689591   -0.000902663    0.000153263
     18        7           0.000180827   -0.000519351    0.000268982
     19        6           0.000140799   -0.000686601   -0.000324814
     20        7          -0.000817349    0.002071438    0.000842472
     21        1           0.000027932    0.000114271   -0.000028406
     22        1           0.000143863   -0.000042458   -0.000182518
     23        1          -0.000026189   -0.000135102    0.000018124
     24        1          -0.000265699   -0.000148172   -0.000041272
     25        1           0.000256408    0.000213005   -0.000118569
     26        1           0.000203952   -0.000018546    0.000048354
     27        1          -0.000101179    0.000383008   -0.000253970
     28        1           0.000071112    0.000221221   -0.000312984
     29        1           0.000126118    0.000319384   -0.000011255
     30        1           0.000227420    0.000006425    0.000377672
     31        1          -0.000048237   -0.000177417    0.000012866
     32        1          -0.000089195    0.000073596   -0.000077875
     33        1           0.000253867   -0.000031811    0.000007224
     34        1           0.000177535    0.000084752   -0.000185978
     35        1          -0.000013990   -0.000032068    0.000011052
     36        1           0.000063313   -0.000111647   -0.000079526
     37        1          -0.000092815   -0.000033395    0.000019616
     38        1          -0.000029378   -0.000066829    0.000009123
     39        1          -0.000071256   -0.000081240    0.000104115
     40        1           0.000033052    0.000134022   -0.000096415
     41        1           0.000042038    0.000282417    0.000075264
     42        1          -0.000014790    0.000167566   -0.000039030
     43        1          -0.000060249    0.000299784    0.000001409
     44        8           0.000595229    0.001031458   -0.001209672
     45        1          -0.001321717    0.000376606    0.001316479
     46        1          -0.000064935   -0.002543846   -0.000764570
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000186410   -0.000153312   -0.000312071
     49        1          -0.000262575   -0.000083623   -0.000083929
     50        1          -0.000010775   -0.000003173    0.000090003
     51        6          -0.000002584   -0.000018799   -0.000155320
     52        1           0.000037924   -0.000265257    0.000326027
     53        1          -0.000042447   -0.000061766   -0.000150326
     54        6          -0.000092561    0.000576101   -0.000160705
     55        1          -0.000003928    0.000106298    0.000113798
     56        1           0.000213030    0.000002113   -0.000159595
     57        6          -0.004753316   -0.001364915   -0.005810594
     58        8           0.006616691    0.000628319    0.008495710
     59        7           0.000401607    0.001034276   -0.001583393
     60        1           0.000335053   -0.000367017    0.001594751
     61        1          -0.000199012    0.000108772    0.000175965
     62       30          -0.002261410   -0.000133808   -0.002957652
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008495710 RMS     0.001135101

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.012920543 RMS     0.000870602
 Search for a local minimum.
 Step number  62 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   59   60   61   62
 DE= -1.19D-04 DEPred=-8.49D-05 R= 1.40D+00
 TightC=F SS=  1.41D+00  RLast= 2.33D-01 DXNew= 4.7009D+00 7.0048D-01
 Trust test= 1.40D+00 RLast= 2.33D-01 DXMaxT set to 2.80D+00
 ITU=  1  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0
     Eigenvalues ---    0.00011   0.00056   0.00137   0.00247   0.00257
     Eigenvalues ---    0.00271   0.00312   0.00346   0.00360   0.00551
     Eigenvalues ---    0.00630   0.00841   0.01059   0.01181   0.01428
     Eigenvalues ---    0.01662   0.01721   0.01831   0.02042   0.02154
     Eigenvalues ---    0.02290   0.02360   0.02367   0.02406   0.02488
     Eigenvalues ---    0.02599   0.02697   0.02722   0.02932   0.02994
     Eigenvalues ---    0.03160   0.03389   0.03508   0.03714   0.03877
     Eigenvalues ---    0.04022   0.04416   0.04453   0.04610   0.04707
     Eigenvalues ---    0.04773   0.04998   0.05016   0.05285   0.05342
     Eigenvalues ---    0.05368   0.05395   0.05438   0.05460   0.05519
     Eigenvalues ---    0.05560   0.05586   0.05609   0.05646   0.05795
     Eigenvalues ---    0.06387   0.07017   0.08462   0.08567   0.08619
     Eigenvalues ---    0.08780   0.08924   0.09236   0.09496   0.09498
     Eigenvalues ---    0.09901   0.11808   0.11967   0.12127   0.12468
     Eigenvalues ---    0.12809   0.12913   0.13005   0.13834   0.14247
     Eigenvalues ---    0.15182   0.15612   0.15700   0.15829   0.15912
     Eigenvalues ---    0.15968   0.15987   0.15991   0.15999   0.16000
     Eigenvalues ---    0.16001   0.16008   0.16017   0.16033   0.16037
     Eigenvalues ---    0.16078   0.16115   0.16149   0.16171   0.16501
     Eigenvalues ---    0.16574   0.17181   0.17504   0.19307   0.19398
     Eigenvalues ---    0.20614   0.21352   0.21971   0.22455   0.22641
     Eigenvalues ---    0.22788   0.23048   0.23765   0.23932   0.24251
     Eigenvalues ---    0.24571   0.25260   0.26122   0.27729   0.27859
     Eigenvalues ---    0.28476   0.28626   0.28869   0.29178   0.29667
     Eigenvalues ---    0.30404   0.31405   0.32559   0.32830   0.33983
     Eigenvalues ---    0.36700   0.36889   0.36975   0.37078   0.37123
     Eigenvalues ---    0.37189   0.37211   0.37215   0.37222   0.37226
     Eigenvalues ---    0.37227   0.37229   0.37229   0.37230   0.37231
     Eigenvalues ---    0.37233   0.37234   0.37243   0.37244   0.37258
     Eigenvalues ---    0.37265   0.37271   0.37291   0.37304   0.37339
     Eigenvalues ---    0.37529   0.37911   0.38887   0.41036   0.42953
     Eigenvalues ---    0.43536   0.43955   0.44402   0.47151   0.47450
     Eigenvalues ---    0.47690   0.47699   0.48232   0.50627   0.51197
     Eigenvalues ---    0.58436   0.59592   0.59879   0.60995   0.63447
     Eigenvalues ---    0.67730   0.77408   1.14106   4.159091000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    62   61   60   59   58
 RFO step:  Lambda=-1.44345409D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.59088   -0.01964   -0.77242   -0.08502    0.28620
 Iteration  1 RMS(Cart)=  0.02583215 RMS(Int)=  0.00143430
 Iteration  2 RMS(Cart)=  0.00063654 RMS(Int)=  0.00018026
 New curvilinear step failed, DQL= 5.09D-05 SP=-2.01D-02.
 ITry= 1 IFail=1 DXMaxC= 1.41D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02518257 RMS(Int)=  0.00132674
 Iteration  2 RMS(Cart)=  0.00059141 RMS(Int)=  0.00017159
 New curvilinear step failed, DQL= 4.61D-05 SP=-2.20D-02.
 ITry= 2 IFail=1 DXMaxC= 1.38D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02453642 RMS(Int)=  0.00122294
 Iteration  2 RMS(Cart)=  0.00054790 RMS(Int)=  0.00016329
 New curvilinear step failed, DQL= 4.18D-05 SP=-2.22D-02.
 ITry= 3 IFail=1 DXMaxC= 1.36D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02389407 RMS(Int)=  0.00112288
 Iteration  2 RMS(Cart)=  0.00050720 RMS(Int)=  0.00015535
 New curvilinear step failed, DQL= 3.80D-05 SP=-2.29D-02.
 ITry= 4 IFail=1 DXMaxC= 1.33D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02326089 RMS(Int)=  0.00102699
 Iteration  2 RMS(Cart)=  0.00047997 RMS(Int)=  0.00014777
 New curvilinear step failed, DQL= 3.47D-05 SP=-2.46D-02.
 ITry= 5 IFail=1 DXMaxC= 1.31D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02262969 RMS(Int)=  0.00093501
 Iteration  2 RMS(Cart)=  0.00045283 RMS(Int)=  0.00014056
 New curvilinear step failed, DQL= 3.17D-05 SP=-2.01D-02.
 ITry= 6 IFail=1 DXMaxC= 1.28D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02200064 RMS(Int)=  0.00084684
 Iteration  2 RMS(Cart)=  0.00041874 RMS(Int)=  0.00013372
 New curvilinear step failed, DQL= 2.91D-05 SP=-1.56D-02.
 ITry= 7 IFail=1 DXMaxC= 1.26D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02137606 RMS(Int)=  0.00076276
 Iteration  2 RMS(Cart)=  0.00038391 RMS(Int)=  0.00012722
 New curvilinear step failed, DQL= 2.66D-05 SP=-2.27D-02.
 ITry= 8 IFail=1 DXMaxC= 1.23D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02075750 RMS(Int)=  0.00068289
 Iteration  2 RMS(Cart)=  0.00035391 RMS(Int)=  0.00012109
 New curvilinear step failed, DQL= 2.45D-05 SP=-2.12D-02.
 ITry= 9 IFail=1 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02014474 RMS(Int)=  0.00060732
 Iteration  2 RMS(Cart)=  0.00032522 RMS(Int)=  0.00011532
 New curvilinear step failed, DQL= 2.26D-05 SP=-1.99D-02.
 ITry=10 IFail=1 DXMaxC= 1.18D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00516743 RMS(Int)=  0.01299158 XScale=  5.04325632
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00517011 RMS(Int)=  0.00982756 XScale=  2.53893122
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00518056 RMS(Int)=  0.00669587 XScale=  1.70028818
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00520658 RMS(Int)=  0.00357883 XScale=  1.27698247
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00528293 RMS(Int)=  0.00061153 XScale=  1.01595629
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00024155 RMS(Int)=  0.00018688 XScale=  1.00271143
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000506 RMS(Int)=  0.00018079 XScale=  1.00225163
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001658 RMS(Int)=  0.00002294 XScale=  5.09397017
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001659 RMS(Int)=  0.00001760 XScale=  2.54747614
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001661 RMS(Int)=  0.00001247 XScale=  1.69868573
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001664 RMS(Int)=  0.00000792 XScale=  1.27433444
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001669 RMS(Int)=  0.00000564 XScale=  1.01978001
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000021 RMS(Int)=  0.00000564 XScale=  1.01991634
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00027   0.00000   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00005   0.00000   0.00000   0.00000   1.14106
    Z1        1.49735   0.00009   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00061   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99113   0.00017  -0.00001   0.00000  -0.00001   8.99112
    Z7        3.25691  -0.00037   0.00000   0.00000   0.00000   3.25691
   X14       10.67113   0.00062   0.00000   0.00000   0.00000  10.67113
   Y14        1.10937  -0.00009   0.00000   0.00000   0.00000   1.10937
   Z14        4.16561  -0.00013   0.00000   0.00000   0.00000   4.16561
   X47       -5.76905  -0.00127   0.00000   0.00000   0.00000  -5.76905
   Y47       -3.52320  -0.00061   0.00001   0.00000   0.00000  -3.52320
   Z47        6.28750  -0.00051   0.00000   0.00000   0.00000   6.28749
    R1        2.92035  -0.00025   0.00048  -0.00009   0.00034   2.92068
    R2        2.07517  -0.00011  -0.00016  -0.00005  -0.00021   2.07496
    R3        2.07507  -0.00016  -0.00005  -0.00008  -0.00013   2.07494
    R4        2.07430   0.00003  -0.00027   0.00011  -0.00017   2.07413
    R5        2.93631  -0.00055   0.00197   0.00007   0.00204   2.93836
    R6        2.07554   0.00017   0.00001  -0.00008  -0.00007   2.07548
    R7        2.07448   0.00035  -0.00004   0.00000  -0.00004   2.07444
    R8        2.87578  -0.00001  -0.00095  -0.00023  -0.00120   2.87458
    R9        2.06978  -0.00012   0.00003  -0.00008  -0.00005   2.06974
   R10        2.07328   0.00040  -0.00094   0.00008  -0.00086   2.07242
   R11        2.53930  -0.00249   0.00494  -0.00097   0.00395   2.54325
   R12        2.38939  -0.00117  -0.00100   0.00000  -0.00087   2.38852
   R13        2.13232   0.00011  -0.00701  -0.00114  -0.00827   2.12405
   R14        7.24792  -0.00084  -0.00171  -0.01878  -0.02048   7.22744
   R15        2.92434   0.00056   0.00020  -0.00058  -0.00034   2.92400
   R16        2.07295  -0.00035   0.00015   0.00005   0.00019   2.07315
   R17        2.07017   0.00019  -0.00025   0.00016  -0.00009   2.07008
   R18        2.07574   0.00038  -0.00017   0.00006  -0.00011   2.07563
   R19        2.83708   0.00019   0.00052  -0.00023   0.00056   2.83764
   R20        2.06932   0.00005   0.00007   0.00003   0.00011   2.06943
   R21        2.07796   0.00004  -0.00020   0.00008  -0.00012   2.07785
   R22        2.61608   0.00016   0.00020   0.00009   0.00042   2.61650
   R23        2.65374  -0.00006  -0.00024  -0.00017  -0.00036   2.65339
   R24        2.65775  -0.00001  -0.00009  -0.00021  -0.00019   2.65756
   R25        2.04216  -0.00018  -0.00009  -0.00007  -0.00016   2.04201
   R26        2.58460   0.00042  -0.00037   0.00008  -0.00017   2.58444
   R27        1.91226   0.00002  -0.00003   0.00002  -0.00002   1.91224
   R28        2.53713   0.00000   0.00010   0.00011   0.00024   2.53737
   R29        2.03622   0.00001   0.00006   0.00001   0.00007   2.03629
   R30        3.92502  -0.00011   0.00451  -0.00030   0.00447   3.92949
   R31        2.93732  -0.00015  -0.00077   0.00034  -0.00043   2.93690
   R32        2.07367   0.00001  -0.00004   0.00005   0.00001   2.07369
   R33        2.07306   0.00008   0.00002  -0.00009  -0.00007   2.07299
   R34        2.07089  -0.00002  -0.00010   0.00009  -0.00001   2.07088
   R35        2.84267  -0.00068   0.00004  -0.00004   0.00007   2.84273
   R36        2.07032   0.00014   0.00011  -0.00004   0.00007   2.07039
   R37        2.07590   0.00002  -0.00010   0.00005  -0.00006   2.07584
   R38        2.61791  -0.00026  -0.00055  -0.00001  -0.00042   2.61749
   R39        2.65434  -0.00011   0.00123  -0.00006   0.00111   2.65546
   R40        2.65747  -0.00067   0.00037  -0.00027   0.00022   2.65769
   R41        2.03790  -0.00004  -0.00004   0.00003  -0.00001   2.03790
   R42        2.58795   0.00048  -0.00102   0.00021  -0.00088   2.58708
   R43        1.91442   0.00005  -0.00011   0.00002  -0.00008   1.91434
   R44        2.53694   0.00034   0.00014   0.00011   0.00029   2.53723
   R45        2.03777   0.00004   0.00007   0.00001   0.00009   2.03786
   R46        3.93955  -0.00107   0.00155  -0.00067   0.00099   3.94054
   R47        1.83761  -0.00119   0.00093   0.00014   0.00099   1.83860
   R48        2.47977  -0.00089   0.01705   0.00331   0.02024   2.50001
   R49        3.64203   0.00035  -0.00186   0.00022  -0.00162   3.64041
   R50        2.06626   0.00029  -0.00031   0.00002  -0.00028   2.06598
   R51        2.07551   0.00020  -0.00015   0.00008  -0.00006   2.07544
   R52        2.07262   0.00006   0.00022  -0.00003   0.00019   2.07282
   R53        2.91909  -0.00070  -0.00027  -0.00011  -0.00032   2.91877
   R54        2.07348   0.00038  -0.00041   0.00006  -0.00034   2.07314
   R55        2.07669  -0.00004   0.00027  -0.00021   0.00006   2.07676
   R56        2.94816  -0.00006   0.00086   0.00003   0.00074   2.94890
   R57        2.07283  -0.00005  -0.00015   0.00006  -0.00008   2.07275
   R58        2.07072   0.00018  -0.00026  -0.00002  -0.00027   2.07044
   R59        2.86640  -0.00001   0.00010  -0.00014   0.00015   2.86655
   R60        2.42546  -0.00072   0.00029   0.00021   0.00088   2.42634
   R61        2.53652  -0.00080   0.00082  -0.00011   0.00070   2.53723
   R62        3.72063  -0.00059   0.00211  -0.00076   0.00172   3.72235
   R63        1.96611  -0.00163   0.00016   0.00027   0.00043   1.96654
   R64        1.91279   0.00014   0.00000   0.00002   0.00003   1.91282
    A1        1.93707  -0.00002   0.00013  -0.00005   0.00007   1.93714
    A2        1.93409  -0.00011  -0.00025  -0.00003  -0.00028   1.93381
    A3        1.93760   0.00008  -0.00054   0.00017  -0.00038   1.93722
    A4        1.88172   0.00008   0.00065  -0.00001   0.00063   1.88236
    A5        1.88811  -0.00004  -0.00003  -0.00010  -0.00012   1.88799
    A6        1.88315   0.00001   0.00009   0.00002   0.00011   1.88326
    A7        1.98877  -0.00022   0.00117  -0.00013   0.00110   1.98987
    A8        1.90945   0.00004   0.00073  -0.00003   0.00071   1.91015
    A9        1.91929   0.00013  -0.00007   0.00000  -0.00011   1.91918
   A10        1.88064   0.00001  -0.00168   0.00011  -0.00160   1.87905
   A11        1.89838   0.00001   0.00012  -0.00003   0.00008   1.89846
   A12        1.86281   0.00004  -0.00040   0.00010  -0.00029   1.86252
   A13        1.97397   0.00054  -0.00153  -0.00004  -0.00164   1.97234
   A14        1.92617  -0.00004  -0.00143   0.00003  -0.00133   1.92484
   A15        1.90258  -0.00037  -0.00072  -0.00011  -0.00087   1.90171
   A16        1.88312  -0.00025   0.00087   0.00005   0.00091   1.88403
   A17        1.88433  -0.00003   0.00165   0.00003   0.00171   1.88605
   A18        1.89160   0.00016   0.00137   0.00005   0.00141   1.89302
   A19        1.99795   0.00037  -0.00288   0.00074  -0.00225   1.99570
   A20        2.13370  -0.00072   0.00161  -0.00020   0.00155   2.13524
   A21        2.15140   0.00035   0.00122  -0.00052   0.00066   2.15206
   A22        2.07361   0.00067   0.00018  -0.00147  -0.00151   2.07209
   A23        1.41436  -0.00066   0.00135   0.00386   0.00506   1.41943
   A24        1.94193  -0.00019   0.00053   0.00006   0.00060   1.94252
   A25        1.92462  -0.00001   0.00019  -0.00022  -0.00002   1.92460
   A26        1.95420   0.00026   0.00012   0.00007   0.00019   1.95439
   A27        1.88413   0.00011  -0.00055   0.00015  -0.00040   1.88373
   A28        1.88852  -0.00003  -0.00030  -0.00009  -0.00039   1.88813
   A29        1.86745  -0.00013  -0.00006   0.00003  -0.00003   1.86742
   A30        1.96253   0.00049   0.00203  -0.00056   0.00203   1.96456
   A31        1.91755  -0.00017   0.00006  -0.00001  -0.00004   1.91751
   A32        1.91163  -0.00007  -0.00014   0.00005  -0.00031   1.91132
   A33        1.88819  -0.00014  -0.00107   0.00024  -0.00100   1.88719
   A34        1.92419  -0.00019  -0.00032   0.00022  -0.00028   1.92392
   A35        1.85664   0.00007  -0.00072   0.00009  -0.00056   1.85609
   A36        2.31049  -0.00015  -0.00124  -0.00017  -0.00144   2.30905
   A37        2.13696   0.00042   0.00138   0.00010   0.00162   2.13858
   A38        1.83554  -0.00027  -0.00011   0.00007  -0.00014   1.83540
   A39        1.90711   0.00029   0.00018  -0.00004   0.00025   1.90736
   A40        2.25605  -0.00002  -0.00065  -0.00005  -0.00076   2.25530
   A41        2.11999  -0.00027   0.00047   0.00009   0.00050   2.12050
   A42        1.90048   0.00017  -0.00001  -0.00003   0.00001   1.90049
   A43        2.18670  -0.00007  -0.00005   0.00011   0.00003   2.18674
   A44        2.19558  -0.00010  -0.00005  -0.00006  -0.00012   2.19545
   A45        1.91464  -0.00010   0.00034  -0.00006   0.00032   1.91496
   A46        2.16808   0.00008  -0.00035  -0.00006  -0.00043   2.16765
   A47        2.20042   0.00002   0.00001   0.00012   0.00011   2.20053
   A48        1.86700  -0.00009  -0.00039   0.00005  -0.00043   1.86657
   A49        2.17205  -0.00025   0.00504   0.00218   0.00716   2.17921
   A50        2.24248   0.00034  -0.00483  -0.00230  -0.00700   2.23548
   A51        1.94978  -0.00017   0.00110  -0.00016   0.00094   1.95071
   A52        1.93519  -0.00004  -0.00002   0.00016   0.00015   1.93534
   A53        1.92221  -0.00005   0.00011  -0.00002   0.00009   1.92230
   A54        1.88920   0.00012  -0.00054   0.00000  -0.00053   1.88867
   A55        1.88174   0.00010  -0.00058  -0.00007  -0.00065   1.88109
   A56        1.88357   0.00005  -0.00015   0.00009  -0.00005   1.88352
   A57        1.96710  -0.00089   0.00173  -0.00041   0.00147   1.96856
   A58        1.90663   0.00003  -0.00016   0.00008  -0.00007   1.90656
   A59        1.91330   0.00041   0.00059   0.00010   0.00060   1.91391
   A60        1.89636   0.00024  -0.00087  -0.00008  -0.00100   1.89535
   A61        1.92185   0.00030  -0.00073   0.00024  -0.00053   1.92132
   A62        1.85509  -0.00005  -0.00071   0.00010  -0.00060   1.85449
   A63        2.30638  -0.00174   0.00241  -0.00070   0.00187   2.30825
   A64        2.14781   0.00155  -0.00162   0.00068  -0.00115   2.14666
   A65        1.82622   0.00019  -0.00018   0.00002  -0.00020   1.82602
   A66        1.91715   0.00016   0.00023   0.00003   0.00028   1.91743
   A67        2.24367  -0.00020   0.00018  -0.00003   0.00014   2.24382
   A68        2.12217   0.00003  -0.00043   0.00000  -0.00044   2.12173
   A69        1.90516  -0.00024  -0.00018   0.00001  -0.00015   1.90501
   A70        2.18785   0.00016  -0.00040   0.00006  -0.00035   2.18750
   A71        2.18978   0.00008   0.00054  -0.00005   0.00048   2.19026
   A72        1.91523  -0.00020   0.00049  -0.00019   0.00042   1.91565
   A73        2.17018   0.00008   0.00019   0.00027   0.00040   2.17058
   A74        2.19776   0.00012  -0.00067  -0.00008  -0.00081   2.19695
   A75        1.86093   0.00008  -0.00035   0.00014  -0.00034   1.86059
   A76        2.14727  -0.00084   0.00306   0.00159   0.00474   2.15200
   A77        2.18155   0.00100  -0.01011  -0.00205  -0.01236   2.16920
   A78        2.03255  -0.00046  -0.00327  -0.00144  -0.00438   2.02817
   A79        2.27209  -0.00070  -0.00151  -0.00024  -0.00200   2.27009
   A80        1.93083   0.00088   0.00454  -0.00019   0.00423   1.93506
   A81        1.00703   0.00003  -0.00125   0.00355   0.00212   1.00915
   A82        3.00620  -0.00026   0.00525   0.00090   0.00563   3.01183
   A83        1.88957  -0.00023   0.00045  -0.00012   0.00033   1.88990
   A84        1.87913   0.00007  -0.00020   0.00003  -0.00018   1.87896
   A85        1.95446   0.00004   0.00074  -0.00034   0.00040   1.95485
   A86        1.87536  -0.00007  -0.00023  -0.00007  -0.00031   1.87505
   A87        1.93671   0.00021   0.00006   0.00002   0.00008   1.93679
   A88        1.92581  -0.00003  -0.00084   0.00049  -0.00035   1.92545
   A89        1.91478  -0.00020  -0.00054   0.00054  -0.00002   1.91476
   A90        1.91618  -0.00043   0.00036  -0.00037   0.00023   1.91641
   A91        1.98442   0.00117   0.00183  -0.00059   0.00085   1.98528
   A92        1.86633   0.00026   0.00001   0.00004  -0.00001   1.86632
   A93        1.88047  -0.00041  -0.00123   0.00038  -0.00073   1.87974
   A94        1.89769  -0.00043  -0.00056   0.00006  -0.00039   1.89730
   A95        1.91661   0.00027   0.00100  -0.00020   0.00035   1.91696
   A96        1.91613  -0.00088  -0.00127   0.00026  -0.00088   1.91525
   A97        1.92135   0.00109  -0.00071  -0.00024  -0.00039   1.92097
   A98        1.88636   0.00019   0.00083  -0.00018   0.00073   1.88709
   A99        1.92471  -0.00032   0.00052  -0.00002   0.00046   1.92518
   A100       1.89825  -0.00037  -0.00036   0.00040  -0.00028   1.89797
   A101       2.10716  -0.00236  -0.00081  -0.00064  -0.00092   2.10624
   A102       2.08079   0.00172  -0.00019   0.00041  -0.00004   2.08075
   A103       2.09332   0.00061   0.00089   0.00030   0.00095   2.09426
   A104       3.01523  -0.01292  -0.01446  -0.00670  -0.02180   2.99344
   A105       2.08685  -0.00013   0.00117   0.00017   0.00134   2.08819
   A106       2.10412  -0.00001  -0.00057  -0.00019  -0.00075   2.10336
   A107       2.07527   0.00005  -0.00094  -0.00005  -0.00099   2.07428
   A108       1.73028   0.00029   0.00172  -0.00007   0.00164   1.73192
   A109       1.83872   0.00085  -0.00180   0.00011  -0.00203   1.83670
   A110       1.89891  -0.00086  -0.00797  -0.00066  -0.00776   1.89115
   A111       2.10092   0.00005  -0.00397  -0.00320  -0.00721   2.09371
   A112       1.94845  -0.00081  -0.00288  -0.00150  -0.00460   1.94384
   A113       1.92396   0.00045   0.01239   0.00491   0.01719   1.94115
    D1       -0.94727  -0.00005   0.00733   0.00031   0.00764  -0.93963
    D2        1.15890  -0.00015   0.00649   0.00034   0.00684   1.16573
    D3       -3.08369   0.00000   0.00639   0.00044   0.00683  -3.07686
    D4       -3.03749  -0.00006   0.00661   0.00038   0.00698  -3.03051
    D5       -0.93132  -0.00016   0.00576   0.00041   0.00618  -0.92514
    D6        1.10927  -0.00002   0.00567   0.00051   0.00618   1.11545
    D7        1.15333  -0.00005   0.00702   0.00027   0.00728   1.16061
    D8       -3.02369  -0.00015   0.00617   0.00029   0.00648  -3.01721
    D9       -0.98309  -0.00001   0.00608   0.00039   0.00647  -0.97662
   D10       -1.05940  -0.00006   0.00732  -0.00136   0.00598  -1.05342
   D11        1.05197  -0.00004   0.00635  -0.00131   0.00507   1.05704
   D12        3.12754  -0.00011   0.00673  -0.00129   0.00547   3.13301
   D13        3.10159   0.00002   0.00684  -0.00132   0.00552   3.10711
   D14       -1.07023   0.00004   0.00587  -0.00126   0.00461  -1.06562
   D15        1.00534  -0.00002   0.00625  -0.00125   0.00501   1.01035
   D16        1.08846  -0.00003   0.00813  -0.00147   0.00667   1.09512
   D17       -3.08336  -0.00001   0.00716  -0.00142   0.00576  -3.07760
   D18       -1.00779  -0.00008   0.00754  -0.00140   0.00616  -1.00163
   D19       -1.09074  -0.00003  -0.01875  -0.00243  -0.02107  -1.11181
   D20        2.03296   0.00025  -0.02241  -0.00102  -0.02336   2.00960
   D21        3.05687  -0.00015  -0.01655  -0.00247  -0.01896   3.03791
   D22       -0.10262   0.00013  -0.02022  -0.00107  -0.02125  -0.12387
   D23        1.01590  -0.00018  -0.01949  -0.00257  -0.02201   0.99389
   D24       -2.14359   0.00009  -0.02315  -0.00117  -0.02431  -2.16789
   D25       -3.11233   0.00074  -0.00524  -0.00093  -0.00644  -3.11877
   D26        0.04736   0.00047  -0.00154  -0.00235  -0.00413   0.04324
   D27        2.96106  -0.00046   0.00360  -0.00036   0.00301   2.96407
   D28       -0.20002  -0.00016  -0.00041   0.00118   0.00048  -0.19953
   D29       -1.83897   0.00020   0.08299   0.03182   0.11503  -1.72395
   D30        1.07784   0.00054   0.00908  -0.00273   0.00679   1.08462
   D31       -0.94976  -0.00011  -0.00072  -0.00097  -0.00172  -0.95148
   D32        1.15425  -0.00009  -0.00069  -0.00104  -0.00167   1.15258
   D33       -3.09554  -0.00015  -0.00160  -0.00091  -0.00254  -3.09808
   D34       -3.03994  -0.00011  -0.00050  -0.00106  -0.00159  -3.04153
   D35       -0.93593  -0.00009  -0.00047  -0.00113  -0.00154  -0.93746
   D36        1.09747  -0.00015  -0.00138  -0.00100  -0.00241   1.09506
   D37        1.16607  -0.00011  -0.00063  -0.00100  -0.00166   1.16441
   D38       -3.01310  -0.00009  -0.00060  -0.00107  -0.00161  -3.01471
   D39       -0.97970  -0.00015  -0.00152  -0.00093  -0.00249  -0.98219
   D40        2.22327  -0.00009   0.01145   0.00209   0.01371   2.23699
   D41       -0.89379  -0.00011   0.00936   0.00161   0.01103  -0.88277
   D42        0.10243  -0.00009   0.01082   0.00229   0.01315   0.11558
   D43       -3.01464  -0.00010   0.00873   0.00181   0.01047  -3.00417
   D44       -1.92121   0.00002   0.01247   0.00192   0.01454  -1.90667
   D45        1.24491   0.00001   0.01038   0.00145   0.01185   1.25677
   D46       -3.11695   0.00005  -0.00233  -0.00137  -0.00400  -3.12094
   D47        0.03255  -0.00001  -0.00286  -0.00090  -0.00376   0.02879
   D48        0.00320   0.00007  -0.00048  -0.00095  -0.00163   0.00157
   D49       -3.13049   0.00001  -0.00101  -0.00048  -0.00140  -3.13188
   D50        3.11912   0.00001   0.00179   0.00115   0.00315   3.12227
   D51        0.00735  -0.00011   0.00577   0.00013   0.00601   0.01336
   D52       -0.00371   0.00000   0.00021   0.00079   0.00112  -0.00259
   D53       -3.11547  -0.00012   0.00419  -0.00023   0.00397  -3.11150
   D54       -0.00155  -0.00012   0.00058   0.00078   0.00156   0.00001
   D55       -3.08586  -0.00021   0.00406   0.00198   0.00646  -3.07940
   D56        3.13287  -0.00006   0.00105   0.00035   0.00134   3.13421
   D57        0.04856  -0.00016   0.00454   0.00155   0.00624   0.05480
   D58        0.00289  -0.00007   0.00015  -0.00033  -0.00018   0.00271
   D59        3.13485   0.00002   0.00029   0.00003   0.00020   3.13505
   D60        3.11447   0.00005  -0.00386   0.00069  -0.00305   3.11142
   D61       -0.03676   0.00014  -0.00371   0.00106  -0.00267  -0.03942
   D62       -0.00084   0.00011  -0.00044  -0.00026  -0.00083  -0.00167
   D63        3.08041   0.00019  -0.00371  -0.00133  -0.00531   3.07510
   D64       -3.13258   0.00002  -0.00059  -0.00064  -0.00122  -3.13379
   D65       -0.05134   0.00010  -0.00386  -0.00170  -0.00570  -0.05703
   D66        2.67137   0.00057  -0.02255  -0.00988  -0.03272   2.63865
   D67        0.48767   0.00005  -0.01823  -0.00635  -0.02469   0.46299
   D68       -1.57506  -0.00050  -0.02779  -0.01181  -0.03979  -1.61485
   D69       -0.40021   0.00047  -0.01854  -0.00854  -0.02714  -0.42735
   D70       -2.58391  -0.00005  -0.01421  -0.00501  -0.01910  -2.60301
   D71        1.63655  -0.00060  -0.02377  -0.01047  -0.03421   1.60234
   D72       -1.03530  -0.00014   0.00015   0.00012   0.00029  -1.03501
   D73        3.13808   0.00011   0.00023   0.00044   0.00065   3.13873
   D74        1.11185  -0.00007   0.00085   0.00022   0.00107   1.11292
   D75        1.07364  -0.00013   0.00021   0.00013   0.00035   1.07399
   D76       -1.03617   0.00013   0.00029   0.00045   0.00072  -1.03546
   D77       -3.06240  -0.00006   0.00090   0.00023   0.00113  -3.06127
   D78       -3.12597  -0.00012   0.00009   0.00034   0.00044  -3.12553
   D79        1.04741   0.00013   0.00017   0.00065   0.00080   1.04821
   D80       -0.97882  -0.00005   0.00078   0.00043   0.00122  -0.97760
   D81       -1.62725   0.00043  -0.02764  -0.00589  -0.03363  -1.66088
   D82        1.42119   0.00041  -0.01830  -0.00603  -0.02441   1.39678
   D83        0.48842   0.00006  -0.02733  -0.00611  -0.03347   0.45495
   D84       -2.74633   0.00004  -0.01799  -0.00625  -0.02425  -2.77058
   D85        2.51357   0.00030  -0.02909  -0.00591  -0.03505   2.47852
   D86       -0.72118   0.00028  -0.01975  -0.00605  -0.02583  -0.74701
   D87        3.04846   0.00006   0.00821   0.00015   0.00847   3.05693
   D88       -0.11433  -0.00001   0.00724   0.00020   0.00751  -0.10682
   D89       -0.01247   0.00000   0.00022   0.00024   0.00055  -0.01193
   D90        3.10793  -0.00007  -0.00075   0.00029  -0.00042   3.10751
   D91       -3.06262   0.00006  -0.00692   0.00020  -0.00678  -3.06940
   D92        0.10837   0.00002  -0.00554  -0.00072  -0.00626   0.10211
   D93        0.00763  -0.00007   0.00040   0.00004   0.00039   0.00802
   D94       -3.10457  -0.00012   0.00179  -0.00088   0.00091  -3.10365
   D95        0.01289   0.00008  -0.00077  -0.00044  -0.00129   0.01160
   D96       -2.69633  -0.00076   0.01821   0.00088   0.01920  -2.67713
   D97       -3.10925   0.00014   0.00011  -0.00049  -0.00041  -3.10966
   D98        0.46472  -0.00070   0.01909   0.00083   0.02008   0.48480
   D99        0.00015   0.00013  -0.00091  -0.00033  -0.00123  -0.00107
   D100       3.13741  -0.00006   0.00113  -0.00040   0.00086   3.13827
   D101       3.11231   0.00017  -0.00232   0.00060  -0.00177   3.11054
   D102      -0.03362  -0.00002  -0.00027   0.00053   0.00032  -0.03330
   D103      -0.00783  -0.00012   0.00102   0.00046   0.00153  -0.00630
   D104       2.69056   0.00015  -0.01443   0.00028  -0.01377   2.67678
   D105       3.13818   0.00007  -0.00106   0.00054  -0.00060   3.13758
   D106      -0.44661   0.00035  -0.01651   0.00035  -0.01590  -0.46252
   D107       1.12959   0.00002   0.00476   0.00219   0.00741   1.13700
   D108       3.11744   0.00129   0.00202   0.00088   0.00294   3.12038
   D109      -0.86910   0.00113   0.01397   0.00351   0.01700  -0.85210
   D110      -1.49977  -0.00063   0.02410   0.00296   0.02744  -1.47233
   D111       0.48808   0.00065   0.02136   0.00166   0.02297   0.51105
   D112       2.78472   0.00048   0.03331   0.00428   0.03703   2.82175
   D113      -0.77089   0.00056  -0.00894  -0.00226  -0.01073  -0.78162
   D114       2.00907  -0.00025  -0.00890  -0.00918  -0.01774   1.99133
   D115      -2.99783  -0.00031  -0.07018  -0.03395  -0.10424  -3.10207
   D116       0.43676   0.00062  -0.06937  -0.02839  -0.09763   0.33913
   D117       2.53001   0.00039   0.01683   0.01196   0.02860   2.55861
   D118       0.59974  -0.00062   0.01801   0.01360   0.03167   0.63141
   D119      -1.70735   0.00007   0.01264   0.01369   0.02690  -1.68045
   D120      -0.95685  -0.00059   0.01568   0.00514   0.02054  -0.93631
   D121      -2.88712  -0.00159   0.01685   0.00679   0.02361  -2.86351
   D122       1.08897  -0.00090   0.01148   0.00688   0.01885   1.10782
   D123       3.09260   0.00003  -0.00777   0.00182  -0.00589   3.08671
   D124       1.04642   0.00009  -0.00768   0.00168  -0.00601   1.04041
   D125      -1.08371   0.00015  -0.00849   0.00229  -0.00627  -1.08998
   D126      -1.07691  -0.00009  -0.00663   0.00144  -0.00513  -1.08204
   D127      -3.12308  -0.00003  -0.00655   0.00130  -0.00525  -3.12833
   D128       1.02997   0.00003  -0.00736   0.00191  -0.00551   1.02446
   D129       0.99973  -0.00007  -0.00743   0.00168  -0.00569   0.99404
   D130      -1.04645  -0.00001  -0.00734   0.00154  -0.00581  -1.05225
   D131       3.10661   0.00005  -0.00815   0.00215  -0.00607   3.10054
   D132      -1.04719  -0.00038  -0.00538  -0.00018  -0.00539  -1.05258
   D133      -3.11885  -0.00024  -0.00623   0.00000  -0.00597  -3.12483
   D134       1.07513   0.00009  -0.00454  -0.00050  -0.00484   1.07029
   D135       1.07884  -0.00017  -0.00575   0.00039  -0.00538   1.07346
   D136      -0.99282  -0.00002  -0.00660   0.00057  -0.00596  -0.99879
   D137      -3.08203   0.00030  -0.00491   0.00007  -0.00483  -3.08685
   D138       3.09566  -0.00031  -0.00667   0.00066  -0.00598   3.08968
   D139       1.02399  -0.00016  -0.00753   0.00084  -0.00656   1.01743
   D140      -1.06521   0.00017  -0.00584   0.00034  -0.00542  -1.07063
   D141       1.29417  -0.00133  -0.00121   0.00006  -0.00053   1.29365
   D142      -1.78078  -0.00103   0.00054  -0.00115  -0.00031  -1.78109
   D143      -2.87153  -0.00050  -0.00009  -0.00037  -0.00004  -2.87156
   D144       0.33671  -0.00019   0.00167  -0.00158   0.00018   0.33689
   D145      -0.80585  -0.00068   0.00101  -0.00035   0.00096  -0.80489
   D146       2.40238  -0.00038   0.00276  -0.00157   0.00118   2.40356
   D147      -3.04486  -0.00237   0.03552   0.03811   0.07277  -2.97209
   D148       0.02962  -0.00264   0.03371   0.03934   0.07251   0.10213
   D149       2.88047  -0.00050  -0.00487   0.00169  -0.00301   2.87747
   D150      -0.06220   0.00000  -0.00284   0.00210  -0.00057  -0.06277
   D151      -0.19502  -0.00008  -0.00307   0.00053  -0.00272  -0.19773
   D152      -3.13769   0.00042  -0.00104   0.00093  -0.00028  -3.13797
   D153       1.90947  -0.00136  -0.03608  -0.04006  -0.07573   1.83374
   D154      -2.48191  -0.00187  -0.03976  -0.04123  -0.08012  -2.56202
   D155      -0.09867  -0.00214  -0.03629  -0.04251  -0.07826  -0.17692
         Item               Value     Threshold  Converged?
 Maximum Force            0.012804     0.000450     NO 
 RMS     Force            0.000880     0.000300     NO 
 Maximum Displacement     0.140975     0.001800     NO 
 RMS     Displacement     0.026122     0.001200     NO 
 Predicted change in Energy=-7.469794D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.161020    0.802514    1.071652
      2          6           0       -4.668714    1.299762   -0.300844
      3          6           0       -4.823316    0.175261   -1.363550
      4          6           0       -3.515588   -0.540250   -1.666565
      5          8           0       -2.569778    0.242447   -2.218005
      6          8           0       -3.335266   -1.762029   -1.397665
      7          6           0       -1.242336    5.054457    1.681506
      8          6           0       -1.050607    4.560680    0.227679
      9          6           0       -0.297669    3.263548    0.154369
     10          6           0       -0.571397    2.061564   -0.476031
     11          7           0        0.924982    3.061820    0.814641
     12          6           0        1.349148    1.782972    0.580061
     13          7           0        0.462204    1.147905   -0.202828
     14          6           0        6.029601    1.138047    1.259086
     15          6           0        5.907429   -0.347641    0.819596
     16          6           0        4.721711   -0.595871   -0.072258
     17          6           0        3.434253   -1.034048    0.190432
     18          7           0        4.723207   -0.302741   -1.446551
     19          6           0        3.478863   -0.551742   -1.960191
     20          7           0        2.666440   -0.994404   -0.987203
     21          1           0       -4.790263   -0.013062    1.451841
     22          1           0       -4.178567    1.613945    1.811178
     23          1           0       -3.129661    0.434034    0.999474
     24          1           0       -5.649640    1.777854   -0.176486
     25          1           0       -3.990870    2.067863   -0.695306
     26          1           0       -5.546268   -0.573229   -1.021950
     27          1           0       -5.194164    0.615654   -2.296943
     28          1           0       -1.717557    4.286123    2.303898
     29          1           0       -1.880380    5.944728    1.698931
     30          1           0       -0.288880    5.333578    2.149958
     31          1           0       -2.026373    4.415591   -0.247782
     32          1           0       -0.533118    5.334345   -0.357688
     33          1           0       -1.412863    1.792503   -1.098287
     34          1           0        1.396158    3.744696    1.393992
     35          1           0        2.265495    1.368301    0.966700
     36          1           0        6.128307    1.810483    0.397543
     37          1           0        5.150563    1.448403    1.837303
     38          1           0        6.914129    1.272842    1.891824
     39          1           0        5.814276   -0.980681    1.708940
     40          1           0        6.831351   -0.660827    0.314659
     41          1           0        3.020891   -1.385823    1.122286
     42          1           0        5.525636    0.015079   -1.976949
     43          1           0        3.206735   -0.406888   -2.993575
     44          8           0       -0.359557   -0.693085   -2.667725
     45          1           0       -0.198283   -1.165722   -3.502728
     46          1           0       -1.581283   -0.216734   -2.492601
     47          6           0       -2.381018   -1.629544    3.394100
     48          1           0       -2.760558   -1.294210    2.425214
     49          1           0       -2.986534   -2.484270    3.724259
     50          1           0       -2.540257   -0.816712    4.113204
     51          6           0       -0.883939   -2.004237    3.330985
     52          1           0       -0.529261   -2.280688    4.331643
     53          1           0       -0.295160   -1.132787    3.012150
     54          6           0       -0.574190   -3.195585    2.371878
     55          1           0       -1.112336   -4.091332    2.705219
     56          1           0        0.498865   -3.416080    2.390345
     57          6           0       -0.974197   -2.838791    0.952820
     58          8           0       -0.268861   -2.019948    0.259597
     59          7           0       -2.119493   -3.328743    0.451886
     60          1           0       -2.521911   -2.913817   -0.413473
     61          1           0       -2.683262   -3.972317    0.992777
     62         30           0        0.593309   -0.770112   -0.995239
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1745887      0.1064159      0.0905143
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2953.1026035130 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19681 LenP2D=   73889.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.64D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995   -0.003088   -0.000131    0.000305 Ang=  -0.36 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48334323     A.U. after   11 cycles
            NFock= 11  Conv=0.40D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19681 LenP2D=   73889.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000223849   -0.000275883   -0.000347343
      3        6          -0.000059956   -0.000342636    0.000967650
      4        6           0.003505619    0.001213453   -0.000969207
      5        8          -0.001888496   -0.001847803    0.001698808
      6        8           0.000168011    0.001490375   -0.000462173
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000059656   -0.000362374   -0.000205561
      9        6          -0.000072544    0.000372577    0.000076832
     10        6           0.000106358    0.000042253   -0.000149987
     11        7          -0.000601444    0.000091645    0.000205207
     12        6           0.000309134   -0.000333455   -0.000046515
     13        7           0.000319276   -0.000430222    0.000102906
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000429269   -0.000678182    0.000145724
     16        6           0.001433641    0.000272592   -0.001198883
     17        6          -0.000893518   -0.001019596    0.000248297
     18        7           0.000355678   -0.000531700    0.000672613
     19        6           0.000066163   -0.001021733   -0.000533500
     20        7          -0.000916929    0.002688640    0.000902809
     21        1          -0.000031271    0.000110220    0.000022973
     22        1           0.000137671   -0.000039081   -0.000165871
     23        1           0.000009826   -0.000163958    0.000024519
     24        1          -0.000275697   -0.000144967    0.000022097
     25        1           0.000296892    0.000204725   -0.000124415
     26        1           0.000235570   -0.000047600    0.000042726
     27        1          -0.000119870    0.000395309   -0.000425504
     28        1           0.000110829    0.000217121   -0.000378592
     29        1           0.000139488    0.000344123   -0.000027773
     30        1           0.000274169    0.000068698    0.000387692
     31        1          -0.000063678   -0.000137895    0.000033224
     32        1          -0.000010358    0.000096681   -0.000075276
     33        1           0.000252153   -0.000071881    0.000077325
     34        1           0.000223098    0.000112183   -0.000226131
     35        1          -0.000035498   -0.000056238    0.000015334
     36        1           0.000059528   -0.000136734   -0.000129150
     37        1          -0.000109786   -0.000030054    0.000008106
     38        1          -0.000026944   -0.000093794    0.000017958
     39        1          -0.000083396   -0.000063422    0.000083480
     40        1           0.000103590    0.000185933   -0.000127653
     41        1           0.000027352    0.000282489    0.000083701
     42        1          -0.000017528    0.000184761   -0.000082251
     43        1          -0.000074491    0.000384260    0.000025489
     44        8           0.000102881    0.001420463   -0.001631596
     45        1          -0.001327445    0.000526615    0.001711643
     46        1          -0.000198275   -0.003318860   -0.000495135
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000190796   -0.000189559   -0.000411226
     49        1          -0.000293907   -0.000094945   -0.000102145
     50        1          -0.000000901   -0.000029134    0.000057228
     51        6           0.000113804   -0.000121326   -0.000292807
     52        1           0.000062412   -0.000284111    0.000439831
     53        1          -0.000079604   -0.000069988   -0.000154455
     54        6          -0.000115032    0.000835159   -0.000262117
     55        1           0.000005188    0.000108249    0.000108261
     56        1           0.000252988   -0.000085458   -0.000131197
     57        6          -0.004704416   -0.001074324   -0.006156909
     58        8           0.006274529    0.000237570    0.008587057
     59        7           0.000562608    0.001298213   -0.001766007
     60        1           0.000429272   -0.000549965    0.002059046
     61        1          -0.000211349    0.000109405    0.000158233
     62       30          -0.002528675   -0.000100415   -0.002838066
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008587057 RMS     0.001205213

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.012941477 RMS     0.000893053
 Search for a local minimum.
 Step number  63 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   61   62   63
 DE= -1.44D-04 DEPred=-7.47D-05 R= 1.92D+00
 TightC=F SS=  1.41D+00  RLast= 3.00D-01 DXNew= 4.7009D+00 8.9958D-01
 Trust test= 1.92D+00 RLast= 3.00D-01 DXMaxT set to 2.80D+00
 ITU=  1  1  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0
     Eigenvalues ---    0.00010   0.00046   0.00114   0.00248   0.00257
     Eigenvalues ---    0.00269   0.00309   0.00342   0.00358   0.00542
     Eigenvalues ---    0.00632   0.00844   0.01054   0.01180   0.01417
     Eigenvalues ---    0.01661   0.01755   0.01835   0.01988   0.02163
     Eigenvalues ---    0.02284   0.02362   0.02370   0.02380   0.02506
     Eigenvalues ---    0.02601   0.02710   0.02723   0.02943   0.03013
     Eigenvalues ---    0.03161   0.03386   0.03458   0.03735   0.03891
     Eigenvalues ---    0.04018   0.04426   0.04469   0.04620   0.04719
     Eigenvalues ---    0.04768   0.04967   0.05025   0.05286   0.05344
     Eigenvalues ---    0.05369   0.05388   0.05429   0.05451   0.05522
     Eigenvalues ---    0.05558   0.05587   0.05610   0.05645   0.05813
     Eigenvalues ---    0.06198   0.07006   0.08482   0.08574   0.08740
     Eigenvalues ---    0.08792   0.08934   0.09240   0.09516   0.09518
     Eigenvalues ---    0.09882   0.11723   0.11959   0.12124   0.12472
     Eigenvalues ---    0.12812   0.12914   0.13047   0.13678   0.14259
     Eigenvalues ---    0.15056   0.15557   0.15680   0.15852   0.15914
     Eigenvalues ---    0.15967   0.15987   0.15993   0.15998   0.15999
     Eigenvalues ---    0.16002   0.16008   0.16017   0.16034   0.16036
     Eigenvalues ---    0.16077   0.16127   0.16148   0.16174   0.16359
     Eigenvalues ---    0.16560   0.17180   0.17383   0.19273   0.19422
     Eigenvalues ---    0.20573   0.21089   0.21968   0.22429   0.22591
     Eigenvalues ---    0.22814   0.23029   0.23729   0.23932   0.24252
     Eigenvalues ---    0.24430   0.25198   0.26166   0.27672   0.27863
     Eigenvalues ---    0.28455   0.28649   0.28921   0.29194   0.29671
     Eigenvalues ---    0.30426   0.31419   0.32519   0.32870   0.33515
     Eigenvalues ---    0.36694   0.36873   0.36985   0.37080   0.37128
     Eigenvalues ---    0.37185   0.37214   0.37215   0.37222   0.37226
     Eigenvalues ---    0.37227   0.37229   0.37229   0.37230   0.37231
     Eigenvalues ---    0.37233   0.37234   0.37244   0.37247   0.37258
     Eigenvalues ---    0.37266   0.37278   0.37291   0.37302   0.37368
     Eigenvalues ---    0.37512   0.37733   0.38744   0.41142   0.43132
     Eigenvalues ---    0.43487   0.44060   0.44287   0.47107   0.47462
     Eigenvalues ---    0.47690   0.47699   0.48237   0.50606   0.51282
     Eigenvalues ---    0.58442   0.59600   0.59874   0.60929   0.63136
     Eigenvalues ---    0.67642   0.78330   1.04030   3.126621000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    63   62   61   60   59
 RFO step:  Lambda=-1.98961885D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.49199    2.16855   -4.14019    0.41194    1.06771
 Iteration  1 RMS(Cart)=  0.04350469 RMS(Int)=  0.00296233
 Iteration  2 RMS(Cart)=  0.00363732 RMS(Int)=  0.00041357
 Iteration  3 RMS(Cart)=  0.00005156 RMS(Int)=  0.00041330
 Iteration  4 RMS(Cart)=  0.00000029 RMS(Int)=  0.00041330
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00026  -0.00001   0.00000   0.00000  -8.41440
    Y1        1.14106   0.00001   0.00001   0.00000   0.00000   1.14106
    Z1        1.49735   0.00029   0.00000   0.00000   0.00000   1.49735
    X7       -2.79383   0.00065   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99112   0.00019   0.00001   0.00000   0.00000   8.99112
    Z7        3.25691  -0.00040  -0.00001   0.00000   0.00000   3.25691
   X14       10.67113   0.00056   0.00000   0.00000   0.00000  10.67113
   Y14        1.10937  -0.00015  -0.00001   0.00000   0.00000   1.10937
   Z14        4.16561  -0.00017   0.00000   0.00000   0.00000   4.16561
   X47       -5.76905  -0.00117   0.00001   0.00000   0.00000  -5.76905
   Y47       -3.52320  -0.00051  -0.00002   0.00000   0.00000  -3.52320
   Z47        6.28749  -0.00065   0.00000   0.00000   0.00000   6.28749
    R1        2.92068  -0.00037   0.00159  -0.00022   0.00181   2.92249
    R2        2.07496  -0.00005  -0.00019   0.00007  -0.00050   2.07446
    R3        2.07494  -0.00015  -0.00001  -0.00009   0.00000   2.07494
    R4        2.07413   0.00007  -0.00047   0.00017  -0.00026   2.07387
    R5        2.93836  -0.00084   0.00327   0.00038   0.00354   2.94189
    R6        2.07548   0.00018   0.00016   0.00009   0.00025   2.07573
    R7        2.07444   0.00038   0.00027   0.00005   0.00033   2.07477
    R8        2.87458   0.00007  -0.00178   0.00022  -0.00154   2.87303
    R9        2.06974  -0.00013   0.00003  -0.00020  -0.00017   2.06957
   R10        2.07242   0.00056  -0.00111   0.00016  -0.00095   2.07146
   R11        2.54325  -0.00347   0.00524  -0.00126   0.00487   2.54812
   R12        2.38852  -0.00138  -0.00112  -0.00021  -0.00111   2.38740
   R13        2.12405  -0.00020  -0.00767  -0.00333  -0.01062   2.11343
   R14        7.22744  -0.00111  -0.05024  -0.02882  -0.07960   7.14784
   R15        2.92400   0.00052   0.00133  -0.00073   0.00065   2.92465
   R16        2.07315  -0.00040   0.00013  -0.00034  -0.00058   2.07256
   R17        2.07008   0.00021  -0.00051   0.00049   0.00026   2.07034
   R18        2.07563   0.00044  -0.00017   0.00015   0.00005   2.07568
   R19        2.83764   0.00015   0.00084  -0.00053   0.00003   2.83767
   R20        2.06943   0.00005   0.00013  -0.00003   0.00010   2.06953
   R21        2.07785   0.00010  -0.00045   0.00015  -0.00030   2.07754
   R22        2.61650   0.00012   0.00059  -0.00013   0.00028   2.61679
   R23        2.65339   0.00002  -0.00098  -0.00005  -0.00108   2.65231
   R24        2.65756   0.00002  -0.00055  -0.00033  -0.00101   2.65656
   R25        2.04201  -0.00021  -0.00034  -0.00014  -0.00048   2.04152
   R26        2.58444   0.00058  -0.00052   0.00009  -0.00054   2.58390
   R27        1.91224   0.00003  -0.00001   0.00004   0.00004   1.91228
   R28        2.53737  -0.00002   0.00014   0.00013   0.00023   2.53760
   R29        2.03629   0.00000   0.00012  -0.00006   0.00006   2.03635
   R30        3.92949  -0.00017   0.00435  -0.00086   0.00322   3.93271
   R31        2.93690  -0.00013  -0.00024  -0.00008  -0.00055   2.93635
   R32        2.07369   0.00003  -0.00012   0.00014   0.00019   2.07387
   R33        2.07299   0.00009   0.00020  -0.00025  -0.00012   2.07287
   R34        2.07088  -0.00002  -0.00028   0.00023  -0.00002   2.07086
   R35        2.84273  -0.00073   0.00003  -0.00005  -0.00005   2.84268
   R36        2.07039   0.00012   0.00024  -0.00003   0.00021   2.07060
   R37        2.07584   0.00008  -0.00024   0.00011  -0.00012   2.07572
   R38        2.61749  -0.00005  -0.00034   0.00004  -0.00051   2.61699
   R39        2.65546  -0.00039   0.00161  -0.00033   0.00146   2.65692
   R40        2.65769  -0.00064   0.00010  -0.00023  -0.00030   2.65739
   R41        2.03790  -0.00003  -0.00004   0.00003  -0.00001   2.03789
   R42        2.58708   0.00068  -0.00165   0.00034  -0.00114   2.58594
   R43        1.91434   0.00007  -0.00010   0.00000  -0.00010   1.91425
   R44        2.53723   0.00038   0.00068   0.00000   0.00062   2.53785
   R45        2.03786   0.00004   0.00014   0.00005   0.00019   2.03805
   R46        3.94054  -0.00109  -0.00121  -0.00060  -0.00187   3.93867
   R47        1.83860  -0.00145  -0.00027   0.00172   0.00176   1.84036
   R48        2.50001  -0.00142   0.02970   0.00104   0.03108   2.53110
   R49        3.64041   0.00032  -0.00017   0.00030   0.00004   3.64045
   R50        2.06598   0.00036  -0.00021  -0.00003  -0.00080   2.06518
   R51        2.07544   0.00023  -0.00026   0.00053   0.00120   2.07664
   R52        2.07282   0.00001   0.00069  -0.00020   0.00020   2.07301
   R53        2.91877  -0.00062   0.00010  -0.00016  -0.00020   2.91857
   R54        2.07314   0.00050  -0.00073   0.00022  -0.00051   2.07263
   R55        2.07676  -0.00007   0.00054  -0.00010   0.00044   2.07720
   R56        2.94890  -0.00030   0.00094   0.00030   0.00156   2.95046
   R57        2.07275  -0.00006  -0.00007   0.00000  -0.00007   2.07268
   R58        2.07044   0.00025  -0.00008   0.00008  -0.00001   2.07043
   R59        2.86655  -0.00010   0.00004  -0.00047  -0.00096   2.86560
   R60        2.42634  -0.00108   0.00088  -0.00011  -0.00015   2.42619
   R61        2.53723  -0.00114   0.00082  -0.00004   0.00078   2.53801
   R62        3.72235  -0.00049   0.00489   0.00047   0.00443   3.72678
   R63        1.96654  -0.00214   0.00014  -0.00035  -0.00022   1.96632
   R64        1.91282   0.00014   0.00008   0.00002   0.00010   1.91291
    A1        1.93714   0.00000   0.00016  -0.00011   0.00012   1.93726
    A2        1.93381  -0.00010  -0.00054  -0.00006  -0.00080   1.93301
    A3        1.93722   0.00010  -0.00059   0.00010  -0.00065   1.93657
    A4        1.88236   0.00005   0.00146   0.00009   0.00173   1.88409
    A5        1.88799  -0.00004  -0.00048  -0.00017  -0.00042   1.88757
    A6        1.88326   0.00000   0.00003   0.00015   0.00008   1.88335
    A7        1.98987  -0.00029   0.00242   0.00013   0.00203   1.99190
    A8        1.91015   0.00001   0.00130  -0.00054   0.00077   1.91092
    A9        1.91918   0.00016   0.00031   0.00005   0.00068   1.91986
   A10        1.87905   0.00010  -0.00398   0.00054  -0.00330   1.87575
   A11        1.89846   0.00000  -0.00012   0.00007   0.00008   1.89854
   A12        1.86252   0.00004  -0.00016  -0.00027  -0.00050   1.86202
   A13        1.97234   0.00055  -0.00154  -0.00002  -0.00147   1.97087
   A14        1.92484   0.00000  -0.00225  -0.00006  -0.00265   1.92219
   A15        1.90171  -0.00035  -0.00278   0.00036  -0.00213   1.89958
   A16        1.88403  -0.00028   0.00127  -0.00016   0.00118   1.88522
   A17        1.88605  -0.00007   0.00313  -0.00011   0.00289   1.88894
   A18        1.89302   0.00015   0.00248   0.00000   0.00247   1.89549
   A19        1.99570   0.00041  -0.00239  -0.00020  -0.00210   1.99360
   A20        2.13524  -0.00075   0.00102   0.00033   0.00059   2.13583
   A21        2.15206   0.00034   0.00134  -0.00020   0.00142   2.15348
   A22        2.07209   0.00103  -0.00361   0.00047  -0.00347   2.06862
   A23        1.41943  -0.00085   0.01098   0.00399   0.01478   1.43420
   A24        1.94252  -0.00026   0.00013   0.00005   0.00037   1.94289
   A25        1.92460  -0.00003   0.00074  -0.00026   0.00031   1.92491
   A26        1.95439   0.00027   0.00131  -0.00012   0.00114   1.95553
   A27        1.88373   0.00015  -0.00057   0.00025  -0.00026   1.88347
   A28        1.88813   0.00001  -0.00138   0.00034  -0.00084   1.88729
   A29        1.86742  -0.00014  -0.00034  -0.00025  -0.00082   1.86660
   A30        1.96456   0.00054   0.00327  -0.00134   0.00117   1.96573
   A31        1.91751  -0.00019  -0.00019  -0.00005  -0.00019   1.91733
   A32        1.91132  -0.00011   0.00016   0.00045   0.00104   1.91236
   A33        1.88719  -0.00012  -0.00215   0.00060  -0.00135   1.88584
   A34        1.92392  -0.00023  -0.00027   0.00040   0.00032   1.92424
   A35        1.85609   0.00009  -0.00110   0.00001  -0.00117   1.85492
   A36        2.30905   0.00000  -0.00243   0.00013  -0.00229   2.30676
   A37        2.13858   0.00028   0.00296  -0.00039   0.00248   2.14106
   A38        1.83540  -0.00028  -0.00051   0.00022  -0.00019   1.83521
   A39        1.90736   0.00033   0.00045  -0.00002   0.00034   1.90770
   A40        2.25530  -0.00001  -0.00075   0.00000  -0.00071   2.25459
   A41        2.12050  -0.00032   0.00030   0.00004   0.00038   2.12088
   A42        1.90049   0.00015   0.00041  -0.00025   0.00012   1.90060
   A43        2.18674  -0.00006  -0.00003   0.00026   0.00028   2.18702
   A44        2.19545  -0.00008  -0.00056   0.00008  -0.00044   2.19501
   A45        1.91496  -0.00014   0.00021   0.00004   0.00020   1.91516
   A46        2.16765   0.00012  -0.00048  -0.00014  -0.00059   2.16707
   A47        2.20053   0.00002   0.00027   0.00013   0.00042   2.20095
   A48        1.86657  -0.00007  -0.00058   0.00002  -0.00047   1.86610
   A49        2.17921  -0.00040   0.01148   0.00369   0.01514   2.19435
   A50        2.23548   0.00047  -0.01125  -0.00368  -0.01499   2.22049
   A51        1.95071  -0.00024   0.00118  -0.00054   0.00063   1.95134
   A52        1.93534  -0.00003   0.00006  -0.00003   0.00014   1.93548
   A53        1.92230  -0.00007   0.00018  -0.00019   0.00004   1.92235
   A54        1.88867   0.00015  -0.00053   0.00028  -0.00031   1.88836
   A55        1.88109   0.00014  -0.00079   0.00010  -0.00081   1.88028
   A56        1.88352   0.00007  -0.00019   0.00042   0.00026   1.88378
   A57        1.96856  -0.00088   0.00177  -0.00033   0.00147   1.97004
   A58        1.90656   0.00006   0.00005   0.00008   0.00000   1.90656
   A59        1.91391   0.00034   0.00087  -0.00037   0.00059   1.91450
   A60        1.89535   0.00023  -0.00143   0.00024  -0.00120   1.89415
   A61        1.92132   0.00033  -0.00089   0.00045  -0.00044   1.92088
   A62        1.85449  -0.00003  -0.00053  -0.00004  -0.00056   1.85393
   A63        2.30825  -0.00178   0.00184  -0.00067   0.00083   2.30907
   A64        2.14666   0.00153  -0.00106   0.00079   0.00005   2.14671
   A65        1.82602   0.00024   0.00001  -0.00018  -0.00020   1.82582
   A66        1.91743   0.00014   0.00020  -0.00003   0.00019   1.91762
   A67        2.24382  -0.00019  -0.00004   0.00019   0.00015   2.24396
   A68        2.12173   0.00004  -0.00014  -0.00012  -0.00027   2.12146
   A69        1.90501  -0.00024  -0.00057   0.00040  -0.00016   1.90485
   A70        2.18750   0.00020  -0.00038   0.00001  -0.00036   2.18713
   A71        2.19026   0.00004   0.00098  -0.00035   0.00064   2.19089
   A72        1.91565  -0.00018   0.00099  -0.00059   0.00018   1.91583
   A73        2.17058   0.00005   0.00045   0.00041   0.00097   2.17155
   A74        2.19695   0.00012  -0.00144   0.00018  -0.00115   2.19580
   A75        1.86059   0.00003  -0.00063   0.00035  -0.00007   1.86052
   A76        2.15200  -0.00083   0.00951   0.00275   0.01226   2.16426
   A77        2.16920   0.00112  -0.01864  -0.00131  -0.01921   2.14999
   A78        2.02817  -0.00032  -0.00979  -0.00180  -0.01063   2.01754
   A79        2.27009  -0.00095  -0.00219   0.00045  -0.00196   2.26813
   A80        1.93506   0.00099   0.00487  -0.00326  -0.00006   1.93500
   A81        1.00915  -0.00017   0.01374   0.00874   0.02353   1.03268
   A82        3.01183  -0.00032   0.00660   0.00335   0.00829   3.02012
   A83        1.88990  -0.00024  -0.00019  -0.00041  -0.00085   1.88905
   A84        1.87896   0.00011  -0.00014   0.00018   0.00061   1.87956
   A85        1.95485  -0.00002   0.00138  -0.00015   0.00159   1.95644
   A86        1.87505  -0.00007  -0.00064   0.00002  -0.00103   1.87402
   A87        1.93679   0.00023   0.00100   0.00019   0.00071   1.93750
   A88        1.92545  -0.00002  -0.00150   0.00017  -0.00112   1.92433
   A89        1.91476  -0.00014  -0.00026  -0.00002   0.00004   1.91480
   A90        1.91641  -0.00030   0.00023  -0.00051  -0.00115   1.91526
   A91        1.98528   0.00083   0.00397   0.00022   0.00508   1.99036
   A92        1.86632   0.00021   0.00086  -0.00031   0.00066   1.86698
   A93        1.87974  -0.00029  -0.00294   0.00067  -0.00251   1.87723
   A94        1.89730  -0.00033  -0.00208  -0.00007  -0.00238   1.89491
   A95        1.91696   0.00011   0.00100   0.00075   0.00288   1.91984
   A96        1.91525  -0.00074  -0.00273   0.00018  -0.00279   1.91247
   A97        1.92097   0.00116  -0.00073  -0.00072  -0.00309   1.91788
   A98        1.88709   0.00017   0.00156  -0.00034   0.00100   1.88809
   A99        1.92518  -0.00031   0.00208  -0.00013   0.00209   1.92726
   A100       1.89797  -0.00042  -0.00119   0.00027  -0.00008   1.89789
   A101       2.10624  -0.00226  -0.00313  -0.00137  -0.00570   2.10054
   A102       2.08075   0.00155   0.00150  -0.00001   0.00206   2.08281
   A103       2.09426   0.00070   0.00134   0.00123   0.00310   2.09737
   A104       2.99344  -0.01294  -0.03134  -0.01116  -0.04139   2.95205
   A105       2.08819  -0.00014   0.00130   0.00054   0.00180   2.08999
   A106       2.10336   0.00001  -0.00214  -0.00012  -0.00230   2.10107
   A107       2.07428   0.00003  -0.00158   0.00014  -0.00148   2.07280
   A108       1.73192   0.00007   0.00149  -0.00032   0.00156   1.73348
   A109       1.83670   0.00093  -0.00053   0.00095   0.00082   1.83751
   A110       1.89115  -0.00043  -0.01285  -0.00208  -0.01685   1.87430
   A111       2.09371   0.00005  -0.00996  -0.00331  -0.01321   2.08049
   A112       1.94384  -0.00086  -0.00503  -0.00387  -0.00862   1.93522
   A113       1.94115   0.00030   0.02280   0.00783   0.03104   1.97219
    D1       -0.93963  -0.00010   0.00677  -0.00036   0.00646  -0.93317
    D2        1.16573  -0.00016   0.00423   0.00003   0.00414   1.16988
    D3       -3.07686  -0.00001   0.00497  -0.00058   0.00439  -3.07247
    D4       -3.03051  -0.00009   0.00518  -0.00036   0.00473  -3.02578
    D5       -0.92514  -0.00016   0.00264   0.00003   0.00241  -0.92273
    D6        1.11545   0.00000   0.00338  -0.00058   0.00265   1.11810
    D7        1.16061  -0.00009   0.00588  -0.00058   0.00557   1.16618
    D8       -3.01721  -0.00015   0.00334  -0.00019   0.00326  -3.01395
    D9       -0.97662   0.00000   0.00408  -0.00080   0.00350  -0.97312
   D10       -1.05342  -0.00007   0.01285  -0.00375   0.00893  -1.04449
   D11        1.05704  -0.00006   0.01184  -0.00402   0.00755   1.06459
   D12        3.13301  -0.00009   0.01181  -0.00385   0.00769   3.14071
   D13        3.10711   0.00004   0.01249  -0.00354   0.00901   3.11612
   D14       -1.06562   0.00005   0.01148  -0.00381   0.00763  -1.05798
   D15        1.01035   0.00002   0.01145  -0.00364   0.00778   1.01813
   D16        1.09512  -0.00006   0.01484  -0.00355   0.01129   1.10641
   D17       -3.07760  -0.00005   0.01383  -0.00382   0.00991  -3.06769
   D18       -1.00163  -0.00008   0.01380  -0.00364   0.01006  -0.99158
   D19       -1.11181   0.00001  -0.03012  -0.00896  -0.03963  -1.15144
   D20        2.00960   0.00029  -0.03081  -0.01285  -0.04417   1.96543
   D21        3.03791  -0.00014  -0.02717  -0.00875  -0.03616   3.00175
   D22       -0.12387   0.00013  -0.02786  -0.01264  -0.04069  -0.16457
   D23        0.99389  -0.00014  -0.03243  -0.00860  -0.04125   0.95264
   D24       -2.16789   0.00014  -0.03312  -0.01249  -0.04579  -2.21368
   D25       -3.11877   0.00078  -0.00830  -0.00369  -0.01255  -3.13132
   D26        0.04324   0.00051  -0.00760   0.00023  -0.00795   0.03528
   D27        2.96407  -0.00043   0.00265   0.00200   0.00406   2.96813
   D28       -0.19953  -0.00013   0.00181  -0.00224  -0.00094  -0.20047
   D29       -1.72395   0.00025   0.18182   0.05058   0.23182  -1.49213
   D30        1.08462   0.00051   0.00003  -0.00524  -0.00491   1.07972
   D31       -0.95148  -0.00014  -0.02193   0.00133  -0.02060  -0.97208
   D32        1.15258  -0.00007  -0.02262   0.00118  -0.02166   1.13092
   D33       -3.09808  -0.00014  -0.02396   0.00142  -0.02258  -3.12066
   D34       -3.04153  -0.00015  -0.02178   0.00116  -0.02071  -3.06224
   D35       -0.93746  -0.00007  -0.02247   0.00100  -0.02177  -0.95924
   D36        1.09506  -0.00014  -0.02381   0.00125  -0.02269   1.07237
   D37        1.16441  -0.00012  -0.02270   0.00172  -0.02062   1.14379
   D38       -3.01471  -0.00005  -0.02338   0.00156  -0.02168  -3.03639
   D39       -0.98219  -0.00011  -0.02472   0.00181  -0.02260  -1.00479
   D40        2.23699  -0.00001   0.01495  -0.00322   0.01135   2.24834
   D41       -0.88277  -0.00009   0.01237  -0.00042   0.01174  -0.87103
   D42        0.11558  -0.00003   0.01457  -0.00272   0.01177   0.12735
   D43       -3.00417  -0.00011   0.01199   0.00008   0.01215  -2.99202
   D44       -1.90667   0.00006   0.01725  -0.00329   0.01375  -1.89291
   D45        1.25677  -0.00002   0.01468  -0.00049   0.01414   1.27091
   D46       -3.12094  -0.00003  -0.00093   0.00046  -0.00002  -3.12096
   D47        0.02879  -0.00005  -0.00115  -0.00130  -0.00242   0.02636
   D48        0.00157   0.00004   0.00136  -0.00200  -0.00032   0.00125
   D49       -3.13188   0.00003   0.00114  -0.00375  -0.00273  -3.13461
   D50        3.12227   0.00006   0.00007   0.00172   0.00146   3.12373
   D51        0.01336  -0.00009   0.00433  -0.00138   0.00283   0.01618
   D52       -0.00259   0.00000  -0.00187   0.00386   0.00179  -0.00080
   D53       -3.11150  -0.00016   0.00239   0.00077   0.00316  -3.10834
   D54        0.00001  -0.00007  -0.00036  -0.00060  -0.00128  -0.00127
   D55       -3.07940  -0.00011   0.00595  -0.00100   0.00442  -3.07498
   D56        3.13421  -0.00005  -0.00015   0.00100   0.00091   3.13512
   D57        0.05480  -0.00010   0.00615   0.00060   0.00660   0.06140
   D58        0.00271  -0.00004   0.00173  -0.00442  -0.00269   0.00003
   D59        3.13505  -0.00001   0.00169  -0.00046   0.00147   3.13653
   D60        3.11142   0.00012  -0.00255  -0.00130  -0.00404   3.10738
   D61       -0.03942   0.00015  -0.00260   0.00266   0.00012  -0.03931
   D62       -0.00167   0.00007  -0.00085   0.00307   0.00242   0.00075
   D63        3.07510   0.00007  -0.00642   0.00385  -0.00196   3.07314
   D64       -3.13379   0.00003  -0.00079  -0.00098  -0.00183  -3.13563
   D65       -0.05703   0.00003  -0.00636  -0.00020  -0.00621  -0.06324
   D66        2.63865   0.00045  -0.04084  -0.01263  -0.05304   2.58561
   D67        0.46299   0.00001  -0.03028  -0.00919  -0.03944   0.42355
   D68       -1.61485  -0.00061  -0.05022  -0.01778  -0.06757  -1.68242
   D69       -0.42735   0.00043  -0.03377  -0.01334  -0.04705  -0.47440
   D70       -2.60301  -0.00001  -0.02321  -0.00990  -0.03345  -2.63646
   D71        1.60234  -0.00064  -0.04315  -0.01849  -0.06158   1.54076
   D72       -1.03501  -0.00014   0.00146  -0.00005   0.00131  -1.03369
   D73        3.13873   0.00011   0.00208  -0.00019   0.00187   3.14060
   D74        1.11292  -0.00008   0.00220   0.00002   0.00221   1.11513
   D75        1.07399  -0.00014   0.00164  -0.00009   0.00145   1.07544
   D76       -1.03546   0.00011   0.00226  -0.00023   0.00200  -1.03345
   D77       -3.06127  -0.00008   0.00238  -0.00001   0.00235  -3.05892
   D78       -3.12553  -0.00011   0.00156   0.00029   0.00190  -3.12363
   D79        1.04821   0.00013   0.00218   0.00015   0.00245   1.05066
   D80       -0.97760  -0.00005   0.00230   0.00037   0.00279  -0.97481
   D81       -1.66088   0.00041  -0.03804  -0.00627  -0.04415  -1.70502
   D82        1.39678   0.00034  -0.02324  -0.00733  -0.03038   1.36640
   D83        0.45495   0.00007  -0.03783  -0.00622  -0.04403   0.41092
   D84       -2.77058   0.00000  -0.02304  -0.00728  -0.03026  -2.80084
   D85        2.47852   0.00035  -0.03976  -0.00588  -0.04563   2.43289
   D86       -0.74701   0.00028  -0.02497  -0.00695  -0.03186  -0.77887
   D87        3.05693   0.00000   0.01257  -0.00387   0.00874   3.06567
   D88       -0.10682  -0.00008   0.01468  -0.00160   0.01307  -0.09375
   D89       -0.01193  -0.00002  -0.00023  -0.00299  -0.00319  -0.01511
   D90        3.10751  -0.00009   0.00188  -0.00072   0.00114   3.10865
   D91       -3.06940   0.00008  -0.01011   0.00305  -0.00717  -3.07657
   D92        0.10211   0.00003  -0.01224   0.00061  -0.01167   0.09044
   D93        0.00802  -0.00008   0.00124   0.00221   0.00339   0.01141
   D94       -3.10365  -0.00012  -0.00090  -0.00024  -0.00111  -3.10477
   D95        0.01160   0.00010  -0.00087   0.00271   0.00185   0.01345
   D96       -2.67713  -0.00092   0.02297  -0.00052   0.02228  -2.65485
   D97       -3.10966   0.00017  -0.00282   0.00062  -0.00213  -3.11179
   D98        0.48480  -0.00084   0.02101  -0.00261   0.01830   0.50310
   D99       -0.00107   0.00014  -0.00186  -0.00060  -0.00240  -0.00347
   D100       3.13827  -0.00008  -0.00015  -0.00149  -0.00159   3.13668
   D101       3.11054   0.00019   0.00024   0.00185   0.00210   3.11264
   D102      -0.03330  -0.00003   0.00195   0.00097   0.00290  -0.03040
   D103      -0.00630  -0.00015   0.00166  -0.00126   0.00036  -0.00594
   D104       2.67678   0.00024  -0.01299   0.00335  -0.00960   2.66718
   D105       3.13758   0.00008  -0.00008  -0.00035  -0.00046   3.13712
   D106      -0.46252   0.00046  -0.01474   0.00425  -0.01043  -0.47295
   D107       1.13700   0.00018   0.01099   0.00213   0.01237   1.14937
   D108       3.12038   0.00140   0.00709   0.00166   0.00882   3.12920
   D109      -0.85210   0.00094   0.02655   0.00600   0.03355  -0.81855
   D110      -1.47233  -0.00060   0.03222  -0.00237   0.02925  -1.44308
   D111       0.51105   0.00062   0.02832  -0.00284   0.02570   0.53675
   D112       2.82175   0.00015   0.04779   0.00150   0.05043   2.87219
   D113      -0.78162   0.00063  -0.01089  -0.00137  -0.01132  -0.79294
   D114       1.99133  -0.00020  -0.03602  -0.01860  -0.05407   1.93726
   D115      -3.10207  -0.00027  -0.18210  -0.06135  -0.24405   2.93707
   D116       0.33913   0.00076  -0.16114  -0.04807  -0.20941   0.12972
   D117       2.55861   0.00013   0.05553   0.02367   0.07956   2.63817
   D118       0.63141  -0.00065   0.05900   0.02507   0.08365   0.71505
   D119      -1.68045   0.00031   0.05131   0.02571   0.07584  -1.60461
   D120      -0.93631  -0.00085   0.02931   0.00735   0.03663  -0.89968
   D121      -2.86351  -0.00163   0.03278   0.00875   0.04072  -2.82279
   D122       1.10782  -0.00068   0.02509   0.00939   0.03291   1.14073
   D123       3.08671   0.00009  -0.00721   0.00031  -0.00663   3.08008
   D124       1.04041   0.00010  -0.00824   0.00100  -0.00677   1.03364
   D125      -1.08998   0.00017  -0.00848   0.00131  -0.00638  -1.09635
   D126      -1.08204  -0.00007  -0.00580  -0.00018  -0.00612  -1.08816
   D127      -3.12833  -0.00006  -0.00683   0.00050  -0.00626  -3.13460
   D128       1.02446   0.00002  -0.00707   0.00082  -0.00587   1.01859
   D129       0.99404  -0.00002  -0.00692   0.00007  -0.00768   0.98637
   D130      -1.05225  -0.00001  -0.00795   0.00076  -0.00782  -1.06007
   D131       3.10054   0.00006  -0.00820   0.00107  -0.00743   3.09312
   D132      -1.05258  -0.00032  -0.01679   0.00053  -0.01700  -1.06958
   D133      -3.12483  -0.00014  -0.01765   0.00038  -0.01827   3.14009
   D134       1.07029   0.00012  -0.01403   0.00038  -0.01453   1.05576
   D135       1.07346  -0.00017  -0.01664   0.00113  -0.01545   1.05801
   D136      -0.99879   0.00000  -0.01750   0.00098  -0.01672  -1.01551
   D137      -3.08685   0.00027  -0.01388   0.00099  -0.01299  -3.09984
   D138       3.08968  -0.00025  -0.01826   0.00108  -0.01722   3.07246
   D139       1.01743  -0.00007  -0.01912   0.00093  -0.01849   0.99894
   D140      -1.07063   0.00019  -0.01550   0.00094  -0.01476  -1.08539
   D141       1.29365  -0.00104  -0.01166  -0.00506  -0.01817   1.27548
   D142      -1.78109  -0.00086  -0.00668  -0.00236  -0.00969  -1.79078
   D143      -2.87156  -0.00035  -0.00953  -0.00468  -0.01524  -2.88680
   D144       0.33689  -0.00016  -0.00455  -0.00198  -0.00677   0.33012
   D145      -0.80489  -0.00057  -0.00713  -0.00502  -0.01285  -0.81774
   D146       2.40356  -0.00039  -0.00215  -0.00232  -0.00437   2.39919
   D147      -2.97209  -0.00252  -0.05806  -0.02103  -0.07819  -3.05028
   D148       0.10213  -0.00267  -0.06307  -0.02380  -0.08678   0.01534
   D149       2.87747  -0.00048  -0.01270   0.00005  -0.01311   2.86436
   D150      -0.06277   0.00006   0.00164  -0.00312  -0.00194  -0.06471
   D151      -0.19773  -0.00018  -0.00759   0.00283  -0.00430  -0.20204
   D152      -3.13797   0.00036   0.00675  -0.00034   0.00687  -3.13111
   D153       1.83374  -0.00124   0.06074   0.01935   0.07988   1.91362
   D154      -2.56202  -0.00179   0.05342   0.01605   0.06912  -2.49290
   D155      -0.17692  -0.00228   0.05649   0.01512   0.07198  -0.10495
         Item               Value     Threshold  Converged?
 Maximum Force            0.012838     0.000450     NO 
 RMS     Force            0.000904     0.000300     NO 
 Maximum Displacement     0.172836     0.001800     NO 
 RMS     Displacement     0.042014     0.001200     NO 
 Predicted change in Energy=-2.207557D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.152871    0.792666    1.077776
      2          6           0       -4.655028    1.323532   -0.285212
      3          6           0       -4.808557    0.225712   -1.378277
      4          6           0       -3.503475   -0.491463   -1.684654
      5          8           0       -2.562580    0.290216   -2.252012
      6          8           0       -3.317868   -1.708639   -1.401618
      7          6           0       -1.239767    5.043902    1.718459
      8          6           0       -1.014711    4.565417    0.263931
      9          6           0       -0.287313    3.253628    0.193270
     10          6           0       -0.564234    2.071871   -0.473273
     11          7           0        0.903146    3.008579    0.895184
     12          6           0        1.307266    1.726019    0.647503
     13          7           0        0.435968    1.128203   -0.181158
     14          6           0        6.037576    1.143272    1.246085
     15          6           0        5.906947   -0.336066    0.788989
     16          6           0        4.712741   -0.571710   -0.094875
     17          6           0        3.440724   -1.053154    0.165878
     18          7           0        4.689823   -0.229397   -1.458355
     19          6           0        3.445526   -0.488907   -1.965252
     20          7           0        2.656732   -0.988004   -0.999709
     21          1           0       -4.780616   -0.034850    1.433054
     22          1           0       -4.176780    1.585628    1.836896
     23          1           0       -3.119990    0.429779    1.001279
     24          1           0       -5.636900    1.798237   -0.154359
     25          1           0       -3.976038    2.101401   -0.658472
     26          1           0       -5.540281   -0.524106   -1.059305
     27          1           0       -5.167614    0.693865   -2.302129
     28          1           0       -1.767869    4.286403    2.310211
     29          1           0       -1.841685    5.959264    1.728428
     30          1           0       -0.294323    5.276828    2.226761
     31          1           0       -1.978743    4.446550   -0.241897
     32          1           0       -0.465631    5.335663   -0.296325
     33          1           0       -1.388148    1.836269   -1.131123
     34          1           0        1.366134    3.666442    1.509081
     35          1           0        2.197642    1.281595    1.060929
     36          1           0        6.128874    1.827082    0.392589
     37          1           0        5.165720    1.448388    1.837690
     38          1           0        6.929439    1.267944    1.870526
     39          1           0        5.819716   -0.980139    1.671119
     40          1           0        6.825216   -0.646241    0.272163
     41          1           0        3.047502   -1.448201    1.089062
     42          1           0        5.477038    0.129395   -1.985311
     43          1           0        3.155325   -0.312637   -2.988897
     44          8           0       -0.352403   -0.684356   -2.680871
     45          1           0       -0.215440   -1.189420   -3.502203
     46          1           0       -1.577010   -0.167185   -2.516978
     47          6           0       -2.363872   -1.656669    3.375017
     48          1           0       -2.718875   -1.286931    2.409835
     49          1           0       -3.000207   -2.500876    3.675012
     50          1           0       -2.510405   -0.857797    4.112392
     51          6           0       -0.877526   -2.073466    3.326457
     52          1           0       -0.545818   -2.377768    4.326617
     53          1           0       -0.260193   -1.213088    3.031666
     54          6           0       -0.580145   -3.256149    2.351504
     55          1           0       -1.131707   -4.150141    2.667028
     56          1           0        0.490132   -3.489469    2.373105
     57          6           0       -0.965766   -2.868165    0.937198
     58          8           0       -0.249309   -2.033370    0.275258
     59          7           0       -2.110400   -3.338052    0.414879
     60          1           0       -2.508470   -2.895410   -0.438536
     61          1           0       -2.682340   -3.989358    0.937732
     62         30           0        0.582922   -0.779628   -0.999423
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1740220      0.1067859      0.0908448
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2954.0747766666 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19675 LenP2D=   73945.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.65D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999981   -0.006113   -0.000394    0.000111 Ang=  -0.70 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48364719     A.U. after   11 cycles
            NFock= 11  Conv=0.67D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19675 LenP2D=   73945.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000311076   -0.000617435   -0.000432551
      3        6          -0.000108212    0.000111908    0.001444729
      4        6           0.004260750    0.001748319   -0.001105177
      5        8          -0.001746819   -0.002340843    0.002014044
      6        8           0.000683367    0.001448700   -0.000459981
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000140027   -0.000307326    0.000044683
      9        6          -0.000621268    0.000223740   -0.000059991
     10        6           0.000023218   -0.000017458   -0.000288096
     11        7          -0.000323033    0.000512736    0.000332582
     12        6           0.000057607   -0.000627224    0.000344630
     13        7           0.001240062   -0.000472218   -0.000070285
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000556498   -0.000677629    0.000166014
     16        6           0.001823236   -0.000296219   -0.001663804
     17        6          -0.001293755   -0.000621208    0.000449409
     18        7           0.000595400   -0.000230955    0.001334295
     19        6          -0.000075505   -0.001374578   -0.000645519
     20        7          -0.000817206    0.002999745    0.000631945
     21        1          -0.000157169    0.000076100    0.000111005
     22        1           0.000068711   -0.000108509   -0.000159478
     23        1           0.000062184   -0.000167323    0.000000830
     24        1          -0.000172987   -0.000145364    0.000147178
     25        1           0.000333578    0.000085174   -0.000011638
     26        1           0.000266435   -0.000114990    0.000011784
     27        1          -0.000136297    0.000324727   -0.000586929
     28        1           0.000092745   -0.000007559   -0.000328880
     29        1           0.000129686    0.000219962   -0.000095522
     30        1           0.000342754    0.000125824    0.000295507
     31        1          -0.000128410   -0.000016374    0.000069969
     32        1           0.000188379    0.000193553    0.000068176
     33        1           0.000128362   -0.000165511    0.000208870
     34        1           0.000252655    0.000129047   -0.000281641
     35        1          -0.000074489   -0.000088045   -0.000027002
     36        1           0.000021139   -0.000160247   -0.000116390
     37        1          -0.000114781    0.000004436   -0.000027203
     38        1          -0.000033813   -0.000110735    0.000043975
     39        1          -0.000091185   -0.000030664    0.000013730
     40        1           0.000210686    0.000231406   -0.000164416
     41        1           0.000030869    0.000193693    0.000067244
     42        1          -0.000013289    0.000154008   -0.000144956
     43        1          -0.000085518    0.000450238    0.000071550
     44        8          -0.000697882    0.001920925   -0.001916954
     45        1          -0.001160893    0.000932301    0.002366379
     46        1          -0.000721384   -0.004549864   -0.000200197
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000106082   -0.000098730   -0.000680640
     49        1          -0.000031316    0.000165594   -0.000186353
     50        1           0.000037572   -0.000012489   -0.000029585
     51        6           0.000519174   -0.000139159   -0.000366117
     52        1           0.000066478   -0.000198251    0.000656761
     53        1          -0.000175940   -0.000208849   -0.000068221
     54        6          -0.000353051    0.000952445   -0.000296119
     55        1          -0.000062212    0.000189442    0.000147244
     56        1           0.000179232   -0.000228318   -0.000083852
     57        6          -0.004917313   -0.000100252   -0.005954159
     58        8           0.006375711   -0.000194220    0.007615295
     59        7           0.000400825    0.001766721   -0.001841191
     60        1           0.000657748   -0.000888287    0.002261994
     61        1          -0.000216421    0.000028660    0.000033447
     62       30          -0.003144144   -0.000080648   -0.002908924
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007615295 RMS     0.001268688

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.013184978 RMS     0.000979718
 Search for a local minimum.
 Step number  64 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   63   64
 DE= -3.04D-04 DEPred=-2.21D-04 R= 1.38D+00
 TightC=F SS=  1.41D+00  RLast= 5.28D-01 DXNew= 4.7009D+00 1.5840D+00
 Trust test= 1.38D+00 RLast= 5.28D-01 DXMaxT set to 2.80D+00
 ITU=  1  1  1  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0
     Eigenvalues ---    0.00007   0.00052   0.00114   0.00249   0.00259
     Eigenvalues ---    0.00270   0.00306   0.00338   0.00358   0.00523
     Eigenvalues ---    0.00633   0.00849   0.01056   0.01179   0.01420
     Eigenvalues ---    0.01657   0.01793   0.01838   0.01890   0.02164
     Eigenvalues ---    0.02293   0.02348   0.02361   0.02378   0.02542
     Eigenvalues ---    0.02599   0.02704   0.02726   0.02962   0.02997
     Eigenvalues ---    0.03155   0.03376   0.03453   0.03744   0.03907
     Eigenvalues ---    0.03999   0.04420   0.04486   0.04626   0.04726
     Eigenvalues ---    0.04792   0.04877   0.05035   0.05257   0.05322
     Eigenvalues ---    0.05363   0.05387   0.05426   0.05448   0.05528
     Eigenvalues ---    0.05551   0.05588   0.05610   0.05613   0.05848
     Eigenvalues ---    0.05869   0.07033   0.08528   0.08571   0.08713
     Eigenvalues ---    0.08778   0.08919   0.09235   0.09534   0.09540
     Eigenvalues ---    0.09916   0.11371   0.11957   0.12123   0.12480
     Eigenvalues ---    0.12782   0.12902   0.13053   0.13424   0.14278
     Eigenvalues ---    0.14627   0.15535   0.15679   0.15851   0.15945
     Eigenvalues ---    0.15969   0.15987   0.15995   0.15999   0.16000
     Eigenvalues ---    0.16002   0.16008   0.16019   0.16030   0.16045
     Eigenvalues ---    0.16067   0.16120   0.16138   0.16153   0.16369
     Eigenvalues ---    0.16551   0.17028   0.17194   0.19122   0.19433
     Eigenvalues ---    0.20228   0.21187   0.21972   0.22430   0.22592
     Eigenvalues ---    0.22662   0.23028   0.23686   0.23793   0.24037
     Eigenvalues ---    0.24319   0.25283   0.26121   0.27621   0.27988
     Eigenvalues ---    0.28478   0.28675   0.28939   0.29198   0.29671
     Eigenvalues ---    0.30420   0.31357   0.32555   0.32825   0.33882
     Eigenvalues ---    0.36704   0.36870   0.36975   0.37077   0.37133
     Eigenvalues ---    0.37199   0.37214   0.37215   0.37221   0.37225
     Eigenvalues ---    0.37227   0.37229   0.37230   0.37231   0.37232
     Eigenvalues ---    0.37233   0.37236   0.37244   0.37247   0.37258
     Eigenvalues ---    0.37265   0.37278   0.37291   0.37306   0.37403
     Eigenvalues ---    0.37522   0.37853   0.38570   0.41395   0.43195
     Eigenvalues ---    0.43569   0.43993   0.44135   0.47127   0.47458
     Eigenvalues ---    0.47689   0.47700   0.48232   0.50572   0.51302
     Eigenvalues ---    0.58438   0.59616   0.59867   0.60973   0.63316
     Eigenvalues ---    0.67578   0.78274   0.87337   2.362211000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   6.73D-05 Eigenvector:
                         D155      D154      D153      D148      D147
   1                    0.39803   0.39232   0.38830  -0.37234  -0.36620
                          D29      D115      D116       D68       D66
   1                   -0.24490   0.22839   0.20862   0.09070   0.08082
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    64   63   62   61   60
 RFO step:  Lambda=-2.99223020D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.23393    4.79268   -6.43705   -1.32962    2.74006
 Iteration  1 RMS(Cart)=  0.07986291 RMS(Int)=  0.02177860
 Iteration  2 RMS(Cart)=  0.02417745 RMS(Int)=  0.00155655
 Iteration  3 RMS(Cart)=  0.00131280 RMS(Int)=  0.00144878
 Iteration  4 RMS(Cart)=  0.00004983 RMS(Int)=  0.00144876
 New curvilinear step failed, DQL= 3.03D-05 SP=-3.19D-03.
 ITry= 1 IFail=1 DXMaxC= 3.96D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07756625 RMS(Int)=  0.02048510
 Iteration  2 RMS(Cart)=  0.02317042 RMS(Int)=  0.00146136
 Iteration  3 RMS(Cart)=  0.00114082 RMS(Int)=  0.00137458
 Iteration  4 RMS(Cart)=  0.00003747 RMS(Int)=  0.00137457
 New curvilinear step failed, DQL= 3.51D-05 SP=-1.97D-03.
 ITry= 2 IFail=1 DXMaxC= 3.82D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07528264 RMS(Int)=  0.01919309
 Iteration  2 RMS(Cart)=  0.02217691 RMS(Int)=  0.00137168
 Iteration  3 RMS(Cart)=  0.00098260 RMS(Int)=  0.00130284
 Iteration  4 RMS(Cart)=  0.00002637 RMS(Int)=  0.00130283
 New curvilinear step failed, DQL= 3.98D-05 SP=-1.17D-03.
 ITry= 3 IFail=1 DXMaxC= 3.68D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07301334 RMS(Int)=  0.01790306
 Iteration  2 RMS(Cart)=  0.02119720 RMS(Int)=  0.00128731
 Iteration  3 RMS(Cart)=  0.00083774 RMS(Int)=  0.00123361
 Iteration  4 RMS(Cart)=  0.00001750 RMS(Int)=  0.00123360
 New curvilinear step failed, DQL= 4.06D-05 SP=-7.33D-04.
 ITry= 4 IFail=1 DXMaxC= 3.54D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07076031 RMS(Int)=  0.01661580
 Iteration  2 RMS(Cart)=  0.02022250 RMS(Int)=  0.00120803
 Iteration  3 RMS(Cart)=  0.00070640 RMS(Int)=  0.00116693
 Iteration  4 RMS(Cart)=  0.00001012 RMS(Int)=  0.00116693
 New curvilinear step failed, DQL= 3.84D-05 SP=-4.26D-04.
 ITry= 5 IFail=1 DXMaxC= 3.41D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06852418 RMS(Int)=  0.01533207
 Iteration  2 RMS(Cart)=  0.01926994 RMS(Int)=  0.00113370
 Iteration  3 RMS(Cart)=  0.00058799 RMS(Int)=  0.00110285
 New curvilinear step failed, DQL= 4.26D-05 SP=-8.37D-04.
 ITry= 6 IFail=1 DXMaxC= 3.27D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06644951 RMS(Int)=  0.01411348
 Iteration  2 RMS(Cart)=  0.01730550 RMS(Int)=  0.00106105
 Iteration  3 RMS(Cart)=  0.00049117 RMS(Int)=  0.00104143
 New curvilinear step failed, DQL= 2.59D-05 SP=-8.27D-03.
 ITry= 7 IFail=1 DXMaxC= 3.14D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06484942 RMS(Int)=  0.01303827
 Iteration  2 RMS(Cart)=  0.01321187 RMS(Int)=  0.00099080
 Iteration  3 RMS(Cart)=  0.00043314 RMS(Int)=  0.00098272
 New curvilinear step failed, DQL= 2.35D-05 SP=-1.30D-02.
 ITry= 8 IFail=1 DXMaxC= 3.01D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06342563 RMS(Int)=  0.01198843
 Iteration  2 RMS(Cart)=  0.00999152 RMS(Int)=  0.00093064
 Iteration  3 RMS(Cart)=  0.00039142 RMS(Int)=  0.00092678
 New curvilinear step failed, DQL= 7.61D-06 SP=-4.93D-02.
 ITry= 9 IFail=1 DXMaxC= 2.87D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06201660 RMS(Int)=  0.01096204
 Iteration  2 RMS(Cart)=  0.00768659 RMS(Int)=  0.00087629
 Iteration  3 RMS(Cart)=  0.00033165 RMS(Int)=  0.00087368
 New curvilinear step failed, DQL= 2.43D-05 SP=-1.21D-02.
 ITry=10 IFail=1 DXMaxC= 2.74D-01 DCOld= 1.00D+10 DXMaxT= 2.80D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01663631 RMS(Int)=  0.04488973 XScale=  5.10686037
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01667155 RMS(Int)=  0.03438817 XScale=  2.59457308
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01680500 RMS(Int)=  0.02419739 XScale=  1.74804220
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01713647 RMS(Int)=  0.01423106 XScale=  1.31567287
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01815398 RMS(Int)=  0.00485068 XScale=  1.03942401
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00259288 RMS(Int)=  0.00200244 XScale=  1.00820896
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00013050 RMS(Int)=  0.00184858 XScale=  1.00723774
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00013990 RMS(Int)=  0.00170140 XScale=  1.00613854
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00015329 RMS(Int)=  0.00156655 XScale=  1.00485468
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00017517 RMS(Int)=  0.00145442 XScale=  1.00326400
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00022481 RMS(Int)=  0.00138829 XScale=  1.00096269
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00006372 RMS(Int)=  0.00138586 XScale=  1.00004108
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000310 RMS(Int)=  0.00138589 XScale=  0.99998613
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00000328 RMS(Int)=  0.00138593 XScale=  0.99992883
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00000353 RMS(Int)=  0.00138599 XScale=  0.99986831
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00000394 RMS(Int)=  0.00138608 XScale=  0.99980281
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00000485 RMS(Int)=  0.00138621 XScale=  0.99972680
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00000112 RMS(Int)=  0.00138624 XScale=  0.99971507
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000005 RMS(Int)=  0.00138624 XScale=  0.99971476
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00012559 RMS(Int)=  0.00018082 XScale=  5.06852098
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00012585 RMS(Int)=  0.00013836 XScale=  2.53538076
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00012621 RMS(Int)=  0.00009737 XScale=  1.69112094
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00012679 RMS(Int)=  0.00006076 XScale=  1.26912817
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00012804 RMS(Int)=  0.00004191 XScale=  1.01612572
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000533 RMS(Int)=  0.00004176 XScale=  1.01656505
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41440   0.00029  -0.00002   0.00000  -0.00002  -8.41442
    Y1        1.14106  -0.00017   0.00002   0.00000  -0.00001   1.14104
    Z1        1.49735   0.00098   0.00000   0.00000   0.00002   1.49738
    X7       -2.79383   0.00062   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99112   0.00010   0.00000   0.00000  -0.00007   8.99105
    Z7        3.25691  -0.00015  -0.00001   0.00000   0.00001   3.25692
   X14       10.67113   0.00056  -0.00001   0.00000  -0.00001  10.67112
   Y14        1.10937  -0.00014  -0.00001   0.00000   0.00000   1.10937
   Z14        4.16561  -0.00020   0.00001   0.00000   0.00001   4.16562
   X47       -5.76905  -0.00101   0.00003   0.00000   0.00003  -5.76902
   Y47       -3.52320   0.00001  -0.00001   0.00000   0.00008  -3.52311
   Z47        6.28749  -0.00088   0.00000   0.00000  -0.00004   6.28745
    R1        2.92249  -0.00100   0.00089  -0.00001   0.00027   2.92277
    R2        2.07446   0.00007  -0.00055  -0.00036  -0.00091   2.07354
    R3        2.07494  -0.00019  -0.00050  -0.00017  -0.00067   2.07427
    R4        2.07387   0.00012   0.00015  -0.00019  -0.00004   2.07383
    R5        2.94189  -0.00145   0.00394  -0.00064   0.00386   2.94575
    R6        2.07573   0.00009   0.00001  -0.00033  -0.00032   2.07540
    R7        2.07477   0.00029   0.00049  -0.00021   0.00027   2.07504
    R8        2.87303   0.00014  -0.00299   0.00002  -0.00257   2.87046
    R9        2.06957  -0.00012  -0.00050   0.00004  -0.00046   2.06911
   R10        2.07146   0.00068  -0.00053   0.00003  -0.00049   2.07097
   R11        2.54812  -0.00421  -0.00163  -0.00016  -0.00270   2.54542
   R12        2.38740  -0.00136  -0.00014  -0.00087  -0.00067   2.38673
   R13        2.11343  -0.00079  -0.00786  -0.00368  -0.01170   2.10173
   R14        7.14784  -0.00168  -0.12341  -0.06666  -0.18977   6.95807
   R15        2.92465   0.00011  -0.00155  -0.00010  -0.00181   2.92284
   R16        2.07256  -0.00021   0.00003   0.00002   0.00005   2.07261
   R17        2.07034   0.00013   0.00063  -0.00047   0.00015   2.07050
   R18        2.07568   0.00047   0.00030   0.00018   0.00047   2.07616
   R19        2.83767   0.00016   0.00087  -0.00082   0.00162   2.83929
   R20        2.06953   0.00007   0.00035  -0.00007   0.00028   2.06981
   R21        2.07754   0.00021  -0.00010   0.00002  -0.00008   2.07746
   R22        2.61679   0.00017   0.00180  -0.00085   0.00166   2.61844
   R23        2.65231   0.00030  -0.00169   0.00039  -0.00100   2.65131
   R24        2.65656   0.00016  -0.00132  -0.00057  -0.00123   2.65533
   R25        2.04152  -0.00020  -0.00065  -0.00040  -0.00105   2.04047
   R26        2.58390   0.00087   0.00013  -0.00001   0.00091   2.58480
   R27        1.91228   0.00000   0.00011  -0.00011   0.00000   1.91228
   R28        2.53760   0.00002   0.00090  -0.00039   0.00072   2.53832
   R29        2.03635  -0.00003   0.00008  -0.00015  -0.00007   2.03629
   R30        3.93271  -0.00028   0.00285  -0.00001   0.00431   3.93701
   R31        2.93635  -0.00015   0.00158   0.00005   0.00187   2.93822
   R32        2.07387   0.00000   0.00012  -0.00010   0.00002   2.07389
   R33        2.07287   0.00009  -0.00032   0.00000  -0.00032   2.07255
   R34        2.07086  -0.00001   0.00022  -0.00024  -0.00002   2.07084
   R35        2.84268  -0.00082   0.00022  -0.00062  -0.00017   2.84252
   R36        2.07060   0.00005   0.00021  -0.00020   0.00001   2.07062
   R37        2.07572   0.00017  -0.00021   0.00014  -0.00007   2.07565
   R38        2.61699   0.00004   0.00034  -0.00004   0.00088   2.61787
   R39        2.65692  -0.00076   0.00086  -0.00070   0.00025   2.65716
   R40        2.65739  -0.00064  -0.00104  -0.00093  -0.00186   2.65552
   R41        2.03789  -0.00003   0.00013   0.00000   0.00013   2.03801
   R42        2.58594   0.00107  -0.00101   0.00079  -0.00035   2.58559
   R43        1.91425   0.00010   0.00005  -0.00007  -0.00003   1.91422
   R44        2.53785   0.00032   0.00135  -0.00035   0.00082   2.53866
   R45        2.03805   0.00001   0.00025  -0.00003   0.00022   2.03826
   R46        3.93867  -0.00101  -0.00652   0.00008  -0.00615   3.93252
   R47        1.84036  -0.00192   0.00067  -0.00124  -0.00078   1.83958
   R48        2.53110  -0.00215   0.03673   0.00397   0.04054   2.57163
   R49        3.64045  -0.00035   0.00217  -0.00465  -0.00221   3.63824
   R50        2.06518   0.00062  -0.00013   0.00026   0.00013   2.06530
   R51        2.07664  -0.00014   0.00067  -0.00049   0.00018   2.07682
   R52        2.07301  -0.00004   0.00064  -0.00028   0.00037   2.07338
   R53        2.91857  -0.00085  -0.00056  -0.00040  -0.00124   2.91733
   R54        2.07263   0.00069  -0.00032  -0.00038  -0.00069   2.07194
   R55        2.07720  -0.00025  -0.00026  -0.00006  -0.00031   2.07688
   R56        2.95046  -0.00058   0.00094  -0.00069  -0.00139   2.94907
   R57        2.07268  -0.00008   0.00026  -0.00023   0.00003   2.07271
   R58        2.07043   0.00022  -0.00009  -0.00015  -0.00024   2.07019
   R59        2.86560   0.00001  -0.00022  -0.00137   0.00019   2.86579
   R60        2.42619  -0.00134   0.00446  -0.00106   0.00646   2.43265
   R61        2.53801  -0.00120  -0.00009  -0.00064  -0.00072   2.53728
   R62        3.72678  -0.00114   0.00498   0.00240   0.01047   3.73725
   R63        1.96632  -0.00251   0.00228  -0.00247  -0.00019   1.96613
   R64        1.91291   0.00014   0.00038   0.00001   0.00039   1.91331
    A1        1.93726   0.00002  -0.00004  -0.00078  -0.00082   1.93644
    A2        1.93301  -0.00007  -0.00100   0.00081  -0.00019   1.93282
    A3        1.93657   0.00006   0.00000  -0.00019  -0.00020   1.93638
    A4        1.88409  -0.00003   0.00189   0.00023   0.00212   1.88621
    A5        1.88757  -0.00001  -0.00085   0.00015  -0.00070   1.88687
    A6        1.88335   0.00002   0.00006  -0.00020  -0.00015   1.88320
    A7        1.99190  -0.00067   0.00251  -0.00073   0.00356   1.99545
    A8        1.91092   0.00000   0.00114  -0.00012   0.00064   1.91156
    A9        1.91986   0.00024  -0.00003  -0.00028  -0.00096   1.91891
   A10        1.87575   0.00032  -0.00402   0.00069  -0.00387   1.87188
   A11        1.89854   0.00013  -0.00046   0.00065  -0.00037   1.89816
   A12        1.86202   0.00002   0.00068  -0.00014   0.00079   1.86281
   A13        1.97087   0.00053  -0.00080   0.00094   0.00121   1.97208
   A14        1.92219  -0.00003  -0.00181  -0.00047  -0.00173   1.92046
   A15        1.89958  -0.00017  -0.00457   0.00227  -0.00344   1.89614
   A16        1.88522  -0.00029   0.00069  -0.00064  -0.00041   1.88481
   A17        1.88894  -0.00017   0.00394  -0.00111   0.00265   1.89159
   A18        1.89549   0.00011   0.00284  -0.00109   0.00188   1.89737
   A19        1.99360   0.00045   0.00193   0.00200   0.00214   1.99574
   A20        2.13583  -0.00077  -0.00057  -0.00015   0.00111   2.13694
   A21        2.15348   0.00033  -0.00138  -0.00212  -0.00344   2.15003
   A22        2.06862   0.00126  -0.00842  -0.00410  -0.00984   2.05879
   A23        1.43420  -0.00110   0.02376   0.00934   0.03123   1.46543
   A24        1.94289  -0.00036   0.00026  -0.00044  -0.00019   1.94270
   A25        1.92491  -0.00010  -0.00061   0.00044  -0.00017   1.92473
   A26        1.95553   0.00016   0.00202  -0.00013   0.00189   1.95742
   A27        1.88347   0.00024   0.00054  -0.00012   0.00043   1.88390
   A28        1.88729   0.00013  -0.00212   0.00070  -0.00142   1.88587
   A29        1.86660  -0.00005  -0.00017  -0.00044  -0.00061   1.86599
   A30        1.96573   0.00038   0.00256  -0.00122   0.00491   1.97064
   A31        1.91733  -0.00025  -0.00093   0.00057  -0.00080   1.91653
   A32        1.91236  -0.00013  -0.00030   0.00000  -0.00185   1.91051
   A33        1.88584   0.00000  -0.00182   0.00161  -0.00131   1.88453
   A34        1.92424  -0.00015   0.00046  -0.00030  -0.00095   1.92329
   A35        1.85492   0.00014  -0.00017  -0.00060  -0.00030   1.85461
   A36        2.30676   0.00027  -0.00355   0.00107  -0.00277   2.30399
   A37        2.14106  -0.00001   0.00403  -0.00117   0.00382   2.14488
   A38        1.83521  -0.00026  -0.00051   0.00017  -0.00097   1.83424
   A39        1.90770   0.00034   0.00050  -0.00018   0.00097   1.90867
   A40        2.25459   0.00002  -0.00011   0.00086   0.00044   2.25503
   A41        2.12088  -0.00036  -0.00045  -0.00065  -0.00141   2.11946
   A42        1.90060   0.00008   0.00052  -0.00017   0.00066   1.90126
   A43        2.18702  -0.00005   0.00054   0.00013   0.00059   2.18760
   A44        2.19501  -0.00003  -0.00103  -0.00008  -0.00116   2.19386
   A45        1.91516  -0.00016   0.00002  -0.00042  -0.00025   1.91491
   A46        2.16707   0.00018  -0.00088   0.00070  -0.00026   2.16680
   A47        2.20095  -0.00002   0.00088  -0.00030   0.00051   2.20146
   A48        1.86610   0.00000  -0.00052   0.00060  -0.00042   1.86568
   A49        2.19435  -0.00079   0.02263   0.00442   0.02633   2.22068
   A50        2.22049   0.00080  -0.02289  -0.00529  -0.02722   2.19326
   A51        1.95134  -0.00026  -0.00016   0.00015   0.00000   1.95134
   A52        1.93548   0.00000   0.00032  -0.00016   0.00016   1.93565
   A53        1.92235  -0.00008   0.00004   0.00020   0.00025   1.92260
   A54        1.88836   0.00012   0.00014  -0.00072  -0.00058   1.88778
   A55        1.88028   0.00017  -0.00090   0.00005  -0.00085   1.87943
   A56        1.88378   0.00007   0.00054   0.00048   0.00102   1.88480
   A57        1.97004  -0.00092  -0.00064  -0.00052  -0.00085   1.96919
   A58        1.90656   0.00006   0.00036   0.00037   0.00078   1.90734
   A59        1.91450   0.00032   0.00084  -0.00027   0.00035   1.91485
   A60        1.89415   0.00021  -0.00134  -0.00098  -0.00241   1.89174
   A61        1.92088   0.00039   0.00032   0.00140   0.00165   1.92252
   A62        1.85393  -0.00001   0.00046   0.00002   0.00053   1.85446
   A63        2.30907  -0.00186  -0.00219  -0.00140  -0.00294   2.30614
   A64        2.14671   0.00157   0.00275   0.00076   0.00298   2.14970
   A65        1.82582   0.00028  -0.00022   0.00038   0.00025   1.82607
   A66        1.91762   0.00021   0.00033  -0.00020  -0.00041   1.91721
   A67        2.24396  -0.00021  -0.00065   0.00036  -0.00003   2.24394
   A68        2.12146  -0.00001   0.00041  -0.00020   0.00048   2.12194
   A69        1.90485  -0.00025  -0.00009  -0.00028  -0.00028   1.90457
   A70        2.18713   0.00026  -0.00031   0.00064   0.00028   2.18741
   A71        2.19089  -0.00001   0.00062  -0.00040   0.00016   2.19105
   A72        1.91583  -0.00019   0.00017  -0.00033  -0.00030   1.91553
   A73        2.17155   0.00004   0.00157   0.00021   0.00187   2.17342
   A74        2.19580   0.00014  -0.00178   0.00011  -0.00159   2.19421
   A75        1.86052  -0.00005  -0.00021   0.00047   0.00074   1.86127
   A76        2.16426  -0.00117   0.01968   0.00452   0.02658   2.19084
   A77        2.14999   0.00160  -0.02593  -0.00148  -0.02718   2.12281
   A78        2.01754   0.00007  -0.01912  -0.00640  -0.02402   1.99352
   A79        2.26813  -0.00130   0.00056  -0.00098  -0.00613   2.26201
   A80        1.93500   0.00075   0.00057  -0.00107  -0.00181   1.93319
   A81        1.03268  -0.00046   0.03379   0.01461   0.04886   1.08154
   A82        3.02012  -0.00003  -0.00056   0.00744   0.00339   3.02351
   A83        1.88905  -0.00015  -0.00107  -0.00001  -0.00108   1.88797
   A84        1.87956   0.00015   0.00043   0.00026   0.00070   1.88026
   A85        1.95644  -0.00022  -0.00011  -0.00090  -0.00101   1.95544
   A86        1.87402  -0.00003  -0.00122  -0.00001  -0.00123   1.87279
   A87        1.93750   0.00023   0.00112   0.00028   0.00141   1.93891
   A88        1.92433   0.00001   0.00074   0.00040   0.00114   1.92547
   A89        1.91480   0.00003   0.00163  -0.00112   0.00032   1.91512
   A90        1.91526  -0.00020  -0.00050   0.00026   0.00187   1.91713
   A91        1.99036   0.00025   0.00023   0.00025  -0.00288   1.98748
   A92        1.86698   0.00008   0.00116   0.00066   0.00132   1.86830
   A93        1.87723   0.00001  -0.00152  -0.00110  -0.00157   1.87566
   A94        1.89491  -0.00018  -0.00096   0.00108   0.00114   1.89605
   A95        1.91984   0.00028  -0.00205   0.00138  -0.00456   1.91528
   A96        1.91247  -0.00085  -0.00116   0.00040   0.00006   1.91253
   A97        1.91788   0.00098   0.00238  -0.00112   0.00692   1.92480
   A98        1.88809   0.00013   0.00168  -0.00082   0.00161   1.88970
   A99        1.92726  -0.00035   0.00156  -0.00014   0.00093   1.92819
   A100       1.89789  -0.00022  -0.00247   0.00031  -0.00506   1.89282
   A101       2.10054  -0.00189  -0.00492  -0.00390  -0.00495   2.09559
   A102       2.08281   0.00163   0.00197  -0.00062  -0.00050   2.08230
   A103       2.09737   0.00024   0.00293   0.00429   0.00543   2.10279
   A104       2.95205  -0.01318  -0.06104  -0.02432  -0.08848   2.86357
   A105       2.08999  -0.00022   0.00384   0.00235   0.00615   2.09614
   A106       2.10107   0.00018  -0.00362   0.00029  -0.00338   2.09769
   A107       2.07280   0.00000  -0.00256  -0.00138  -0.00399   2.06882
   A108       1.73348  -0.00010  -0.00034  -0.00556  -0.00740   1.72607
   A109       1.83751   0.00161   0.00157   0.00175  -0.00029   1.83723
   A110       1.87430  -0.00095  -0.00992   0.00058  -0.00189   1.87241
   A111       2.08049   0.00017  -0.02058  -0.01039  -0.02984   2.05066
   A112       1.93522  -0.00031  -0.01244  -0.00528  -0.01985   1.91537
   A113       1.97219  -0.00037   0.03750   0.01722   0.05355   2.02574
    D1       -0.93317  -0.00015   0.00334   0.00499   0.00827  -0.92490
    D2        1.16988  -0.00018   0.00070   0.00529   0.00616   1.17604
    D3       -3.07247  -0.00002   0.00216   0.00488   0.00694  -3.06554
    D4       -3.02578  -0.00009   0.00165   0.00468   0.00628  -3.01950
    D5       -0.92273  -0.00012  -0.00099   0.00498   0.00416  -0.91857
    D6        1.11810   0.00004   0.00048   0.00457   0.00494   1.12304
    D7        1.16618  -0.00011   0.00224   0.00453   0.00672   1.17290
    D8       -3.01395  -0.00014  -0.00040   0.00483   0.00460  -3.00935
    D9       -0.97312   0.00002   0.00107   0.00442   0.00538  -0.96774
   D10       -1.04449  -0.00010   0.00738  -0.00329   0.00401  -1.04048
   D11        1.06459  -0.00013   0.00649  -0.00382   0.00307   1.06767
   D12        3.14071  -0.00011   0.00607  -0.00405   0.00226  -3.14022
   D13        3.11612   0.00009   0.00721  -0.00316   0.00369   3.11982
   D14       -1.05798   0.00006   0.00631  -0.00369   0.00276  -1.05522
   D15        1.01813   0.00008   0.00589  -0.00392   0.00195   1.02008
   D16        1.10641  -0.00016   0.00875  -0.00368   0.00497   1.11139
   D17       -3.06769  -0.00019   0.00786  -0.00420   0.00404  -3.06365
   D18       -0.99158  -0.00017   0.00744  -0.00444   0.00323  -0.98835
   D19       -1.15144  -0.00017  -0.03913   0.00299  -0.03479  -1.18623
   D20        1.96543   0.00021  -0.03505  -0.00882  -0.04223   1.92320
   D21        3.00175  -0.00028  -0.03681   0.00343  -0.03310   2.96865
   D22       -0.16457   0.00011  -0.03274  -0.00838  -0.04054  -0.20511
   D23        0.95264  -0.00017  -0.04268   0.00567  -0.03653   0.91611
   D24       -2.21368   0.00022  -0.03861  -0.00615  -0.04397  -2.25766
   D25       -3.13132   0.00104  -0.00745  -0.01137  -0.01981   3.13206
   D26        0.03528   0.00067  -0.01161   0.00054  -0.01238   0.02291
   D27        2.96813  -0.00074  -0.00207   0.00605   0.00234   2.97047
   D28       -0.20047  -0.00032   0.00228  -0.00679  -0.00568  -0.20615
   D29       -1.49213   0.00053   0.28138   0.10852   0.39187  -1.10026
   D30        1.07972   0.00059  -0.01251   0.00221  -0.00467   1.07505
   D31       -0.97208  -0.00009  -0.03982   0.00803  -0.03202  -1.00410
   D32        1.13092  -0.00002  -0.04106   0.00967  -0.03098   1.09994
   D33       -3.12066  -0.00007  -0.04198   0.00927  -0.03287   3.12965
   D34       -3.06224  -0.00010  -0.04026   0.00818  -0.03232  -3.09456
   D35       -0.95924  -0.00002  -0.04150   0.00982  -0.03128  -0.99051
   D36        1.07237  -0.00007  -0.04242   0.00942  -0.03317   1.03920
   D37        1.14379  -0.00007  -0.04094   0.00852  -0.03266   1.11113
   D38       -3.03639   0.00001  -0.04219   0.01016  -0.03161  -3.06801
   D39       -1.00479  -0.00004  -0.04310   0.00976  -0.03351  -1.03830
   D40        2.24834  -0.00007   0.02084  -0.00059   0.02164   2.26998
   D41       -0.87103  -0.00014   0.02002  -0.00550   0.01497  -0.85605
   D42        0.12735   0.00000   0.02163  -0.00165   0.02041   0.14776
   D43       -2.99202  -0.00007   0.02081  -0.00656   0.01375  -2.97827
   D44       -1.89291  -0.00009   0.02259  -0.00168   0.02203  -1.87088
   D45        1.27091  -0.00015   0.02177  -0.00659   0.01536   1.28627
   D46       -3.12096   0.00005  -0.00821   0.00044  -0.01016  -3.13112
   D47        0.02636  -0.00014  -0.00186  -0.00690  -0.00878   0.01758
   D48        0.00125   0.00011  -0.00747   0.00471  -0.00431  -0.00306
   D49       -3.13461  -0.00008  -0.00111  -0.00263  -0.00293  -3.13754
   D50        3.12373  -0.00007   0.00728  -0.00428   0.00462   3.12835
   D51        0.01618  -0.00013   0.00158  -0.00044   0.00190   0.01809
   D52       -0.00080  -0.00012   0.00667  -0.00807  -0.00048  -0.00127
   D53       -3.10834  -0.00018   0.00098  -0.00422  -0.00319  -3.11153
   D54       -0.00127  -0.00005   0.00561   0.00036   0.00759   0.00632
   D55       -3.07498  -0.00033   0.01858   0.00472   0.02690  -3.04809
   D56        3.13512   0.00012  -0.00014   0.00703   0.00634   3.14146
   D57        0.06140  -0.00016   0.01282   0.01140   0.02564   0.08705
   D58        0.00003   0.00010  -0.00341   0.00867   0.00532   0.00535
   D59        3.13653   0.00009  -0.00052   0.00595   0.00444   3.14097
   D60        3.10738   0.00016   0.00236   0.00481   0.00809   3.11547
   D61       -0.03931   0.00015   0.00524   0.00208   0.00721  -0.03210
   D62        0.00075  -0.00003  -0.00130  -0.00554  -0.00785  -0.00710
   D63        3.07314   0.00017  -0.01241  -0.00949  -0.02408   3.04906
   D64       -3.13563  -0.00002  -0.00424  -0.00275  -0.00694   3.14061
   D65       -0.06324   0.00017  -0.01535  -0.00670  -0.02317  -0.08641
   D66        2.58561   0.00062  -0.07689  -0.04352  -0.12207   2.46354
   D67        0.42355  -0.00015  -0.05460  -0.03027  -0.08598   0.33757
   D68       -1.68242  -0.00009  -0.09404  -0.05150  -0.14752  -1.82994
   D69       -0.47440   0.00033  -0.06258  -0.03861  -0.10092  -0.57533
   D70       -2.63646  -0.00043  -0.04029  -0.02536  -0.06483  -2.70130
   D71        1.54076  -0.00037  -0.07973  -0.04659  -0.12637   1.41438
   D72       -1.03369  -0.00016   0.00241  -0.00385  -0.00138  -1.03507
   D73        3.14060   0.00014   0.00427  -0.00253   0.00169  -3.14090
   D74        1.11513  -0.00007   0.00303  -0.00261   0.00041   1.11554
   D75        1.07544  -0.00018   0.00271  -0.00477  -0.00200   1.07344
   D76       -1.03345   0.00011   0.00457  -0.00345   0.00107  -1.03239
   D77       -3.05892  -0.00009   0.00333  -0.00353  -0.00021  -3.05913
   D78       -3.12363  -0.00015   0.00361  -0.00414  -0.00047  -3.12410
   D79        1.05066   0.00014   0.00547  -0.00282   0.00260   1.05326
   D80       -0.97481  -0.00006   0.00423  -0.00290   0.00132  -0.97349
   D81       -1.70502   0.00051  -0.04997  -0.01378  -0.06404  -1.76906
   D82        1.36640   0.00033  -0.03715  -0.01977  -0.05713   1.30927
   D83        0.41092   0.00014  -0.05086  -0.01433  -0.06528   0.34565
   D84       -2.80084  -0.00004  -0.03805  -0.02032  -0.05837  -2.85920
   D85        2.43289   0.00046  -0.05085  -0.01410  -0.06511   2.36778
   D86       -0.77887   0.00028  -0.03804  -0.02009  -0.05820  -0.83707
   D87        3.06567   0.00003   0.01021  -0.00299   0.00699   3.07266
   D88       -0.09375  -0.00025   0.01608  -0.00554   0.01026  -0.08348
   D89       -0.01511   0.00013  -0.00117   0.00217   0.00090  -0.01422
   D90        3.10865  -0.00015   0.00471  -0.00038   0.00418   3.11282
   D91       -3.07657   0.00001  -0.00662  -0.00054  -0.00740  -3.08396
   D92        0.09044   0.00006  -0.01590   0.00112  -0.01503   0.07541
   D93        0.01141  -0.00022   0.00282  -0.00519  -0.00225   0.00916
   D94       -3.10477  -0.00017  -0.00646  -0.00353  -0.00988  -3.11465
   D95        0.01345   0.00000  -0.00091   0.00162   0.00078   0.01423
   D96       -2.65485  -0.00128   0.01521  -0.00482   0.00975  -2.64510
   D97       -3.11179   0.00026  -0.00630   0.00396  -0.00222  -3.11401
   D98        0.50310  -0.00102   0.00981  -0.00248   0.00674   0.50984
   D99       -0.00347   0.00023  -0.00355   0.00649   0.00286  -0.00061
   D100       3.13668  -0.00005  -0.00283   0.00020  -0.00275   3.13393
   D101       3.11264   0.00018   0.00571   0.00485   0.01052   3.12315
   D102      -0.03040  -0.00010   0.00643  -0.00144   0.00490  -0.02550
   D103      -0.00594  -0.00014   0.00272  -0.00495  -0.00223  -0.00817
   D104       2.66718   0.00020   0.00375   0.00345   0.00697   2.67415
   D105       3.13712   0.00014   0.00200   0.00145   0.00346   3.14058
   D106      -0.47295   0.00048   0.00303   0.00985   0.01266  -0.46028
   D107       1.14937  -0.00009   0.02481   0.01284   0.04081   1.19018
   D108       3.12920   0.00188   0.01771   0.00683   0.02362  -3.13037
   D109      -0.81855   0.00113   0.04041   0.01666   0.05285  -0.76570
   D110      -1.44308  -0.00097   0.03232   0.00446   0.04071  -1.40237
   D111       0.53675   0.00100   0.02522  -0.00155   0.02352   0.56027
   D112       2.87219   0.00025   0.04793   0.00828   0.05275   2.92494
   D113      -0.79294   0.00046  -0.00836  -0.00494  -0.01330  -0.80624
   D114       1.93726  -0.00083  -0.07341  -0.03206  -0.10370   1.83356
   D115       2.93707  -0.00033  -0.30577  -0.11855  -0.42290   2.51416
   D116       0.12972   0.00117  -0.25395  -0.09682  -0.34963  -0.21991
   D117       2.63817   0.00007   0.11315   0.03682   0.14757   2.78574
   D118       0.71505  -0.00102   0.12258   0.04770   0.17125   0.88630
   D119      -1.60461  -0.00028   0.12083   0.04758   0.17440  -1.43021
   D120      -0.89968  -0.00127   0.04762   0.00970   0.05552  -0.84415
   D121      -2.82279  -0.00236   0.05705   0.02058   0.07920  -2.74359
   D122       1.14073  -0.00162   0.05530   0.02046   0.08235   1.22308
   D123       3.08008   0.00005   0.00317  -0.00208   0.00162   3.08170
   D124       1.03364   0.00005   0.00111  -0.00238  -0.00127   1.03237
   D125      -1.09635   0.00025   0.00255  -0.00416  -0.00213  -1.09848
   D126      -1.08816  -0.00012   0.00252  -0.00251   0.00054  -1.08762
   D127      -3.13460  -0.00013   0.00045  -0.00281  -0.00236  -3.13696
   D128       1.01859   0.00008   0.00190  -0.00459  -0.00321   1.01538
   D129       0.98637   0.00000   0.00220  -0.00209   0.00063   0.98700
   D130      -1.06007  -0.00001   0.00013  -0.00239  -0.00226  -1.06234
   D131       3.09312   0.00020   0.00158  -0.00417  -0.00312   3.09000
   D132      -1.06958  -0.00044  -0.01178  -0.00903  -0.01944  -1.08902
   D133       3.14009  -0.00025  -0.01187  -0.00910  -0.01869   3.12140
   D134       1.05576  -0.00005  -0.00963  -0.00904  -0.01675   1.03901
   D135       1.05801  -0.00023  -0.01066  -0.01110  -0.02203   1.03597
   D136      -1.01551  -0.00004  -0.01075  -0.01117  -0.02128  -1.03679
   D137      -3.09984   0.00016  -0.00851  -0.01111  -0.01935  -3.11918
   D138       3.07246  -0.00022  -0.01058  -0.01034  -0.02073   3.05173
   D139       0.99894  -0.00003  -0.01068  -0.01041  -0.01998   0.97897
   D140      -1.08539   0.00016  -0.00844  -0.01035  -0.01804  -1.10343
   D141       1.27548  -0.00140  -0.00239  -0.00282  -0.00003   1.27544
   D142      -1.79078  -0.00112  -0.00240   0.00044   0.00012  -1.79066
   D143      -2.88680  -0.00063  -0.00238  -0.00193  -0.00056  -2.88736
   D144       0.33012  -0.00035  -0.00239   0.00134  -0.00040   0.32972
   D145      -0.81774  -0.00081  -0.00090  -0.00282  -0.00113  -0.81888
   D146       2.39919  -0.00054  -0.00091   0.00044  -0.00098   2.39821
   D147      -3.05028  -0.00274   0.17297   0.06458   0.23346  -2.81683
   D148       0.01534  -0.00296   0.17293   0.06107   0.23303   0.24838
   D149       2.86436  -0.00032  -0.00537  -0.00655  -0.01026   2.85410
   D150      -0.06471  -0.00006   0.00834  -0.01324  -0.00325  -0.06796
   D151      -0.20204   0.00005  -0.00506  -0.00293  -0.00965  -0.21169
   D152      -3.13111   0.00030   0.00865  -0.00962  -0.00263  -3.13374
   D153       1.91362  -0.00157  -0.18500  -0.06091  -0.24590   1.66772
   D154      -2.49290  -0.00230  -0.19584  -0.06944  -0.26408  -2.75698
   D155      -0.10495  -0.00274  -0.20060  -0.07289  -0.27516  -0.38010
         Item               Value     Threshold  Converged?
 Maximum Force            0.013081     0.000450     NO 
 RMS     Force            0.000992     0.000300     NO 
 Maximum Displacement     0.394011     0.001800     NO 
 RMS     Displacement     0.087155     0.001200     NO 
 Predicted change in Energy=-4.993276D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.128626    0.833837    1.069692
      2          6           0       -4.628543    1.383555   -0.286794
      3          6           0       -4.776307    0.304420   -1.401947
      4          6           0       -3.471596   -0.407544   -1.715224
      5          8           0       -2.541502    0.370293   -2.301947
      6          8           0       -3.270919   -1.617612   -1.414153
      7          6           0       -1.187283    5.059314    1.750340
      8          6           0       -0.894855    4.583138    0.308111
      9          6           0       -0.241523    3.230998    0.259766
     10          6           0       -0.533453    2.085348   -0.462875
     11          7           0        0.874216    2.895508    1.041444
     12          6           0        1.221351    1.597469    0.785473
     13          7           0        0.387462    1.077532   -0.130247
     14          6           0        6.064168    1.118148    1.220176
     15          6           0        5.914337   -0.348145    0.725140
     16          6           0        4.701180   -0.550603   -0.140807
     17          6           0        3.452739   -1.091259    0.120326
     18          7           0        4.626107   -0.111682   -1.474547
     19          6           0        3.376394   -0.377270   -1.964182
     20          7           0        2.632964   -0.968914   -1.014446
     21          1           0       -4.749458   -0.006352    1.405337
     22          1           0       -4.164074    1.613180    1.841842
     23          1           0       -3.091862    0.482413    0.992510
     24          1           0       -5.613478    1.850646   -0.153020
     25          1           0       -3.951437    2.170524   -0.644502
     26          1           0       -5.509154   -0.450452   -1.098691
     27          1           0       -5.132013    0.792265   -2.316550
     28          1           0       -1.823596    4.343680    2.285031
     29          1           0       -1.705185    6.024701    1.733846
     30          1           0       -0.267587    5.199928    2.334660
     31          1           0       -1.829006    4.527730   -0.261072
     32          1           0       -0.266673    5.326673   -0.202867
     33          1           0       -1.316811    1.915902   -1.186437
     34          1           0        1.327736    3.507688    1.707450
     35          1           0        2.047302    1.088490    1.254378
     36          1           0        6.144770    1.824427    0.384065
     37          1           0        5.205448    1.413176    1.835328
     38          1           0        6.968644    1.220118    1.830415
     39          1           0        5.836809   -1.016006    1.590333
     40          1           0        6.820686   -0.650742    0.183455
     41          1           0        3.099344   -1.561419    1.024296
     42          1           0        5.382932    0.317183   -1.993568
     43          1           0        3.047075   -0.136449   -2.962649
     44          8           0       -0.337949   -0.671482   -2.694228
     45          1           0       -0.253227   -1.228910   -3.487783
     46          1           0       -1.558933   -0.088273   -2.549405
     47          6           0       -2.350476   -1.651555    3.336350
     48          1           0       -2.645069   -1.234579    2.370016
     49          1           0       -3.054470   -2.455975    3.591518
     50          1           0       -2.468450   -0.863291    4.090365
     51          6           0       -0.896064   -2.169072    3.324799
     52          1           0       -0.620749   -2.521734    4.325787
     53          1           0       -0.210046   -1.348371    3.072378
     54          6           0       -0.652497   -3.346472    2.329907
     55          1           0       -1.262643   -4.210034    2.621486
     56          1           0        0.401426   -3.643504    2.363585
     57          6           0       -0.984785   -2.915831    0.914302
     58          8           0       -0.200381   -2.113544    0.283279
     59          7           0       -2.144071   -3.309023    0.362737
     60          1           0       -2.507282   -2.829273   -0.486039
     61          1           0       -2.760861   -3.934778    0.865840
     62         30           0        0.558140   -0.809821   -0.995828
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1731921      0.1075301      0.0914237
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2957.1134014099 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19698 LenP2D=   74047.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999958   -0.008515    0.000062    0.003447 Ang=  -1.05 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48433766     A.U. after   12 cycles
            NFock= 12  Conv=0.33D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19698 LenP2D=   74047.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000075664   -0.000875375   -0.000757268
      3        6          -0.000390872    0.000567395    0.001605224
      4        6           0.004007828    0.001646796   -0.000206984
      5        8           0.000344411   -0.001017111    0.001372748
      6        8           0.000076272    0.001348700   -0.001156300
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000197388   -0.000440644   -0.000097516
      9        6          -0.001261577   -0.000129828   -0.000593262
     10        6           0.000653556    0.000306167   -0.000788017
     11        7          -0.000224185    0.000303685    0.000771964
     12        6          -0.000022552    0.000104425   -0.000197866
     13        7           0.001205491   -0.000789862    0.001332656
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000664716    0.000176331    0.000056314
     16        6           0.001273045   -0.000535775   -0.001334822
     17        6          -0.001021410   -0.000303926    0.000553168
     18        7           0.001014494   -0.000334146    0.001544469
     19        6          -0.000312362   -0.001126761   -0.000364342
     20        7          -0.000406008    0.002864470   -0.000049555
     21        1          -0.000356639   -0.000061452    0.000387345
     22        1          -0.000036041   -0.000015748   -0.000061682
     23        1           0.000119494   -0.000166912   -0.000031496
     24        1          -0.000174292   -0.000036732    0.000219912
     25        1           0.000208778    0.000061050   -0.000029124
     26        1           0.000096029   -0.000144895    0.000026696
     27        1          -0.000112917    0.000161059   -0.000673796
     28        1           0.000159641    0.000017429   -0.000256846
     29        1           0.000049015    0.000069458   -0.000115801
     30        1           0.000300230    0.000183119    0.000122661
     31        1          -0.000053775    0.000087271    0.000013966
     32        1           0.000339427    0.000110785   -0.000016715
     33        1          -0.000189223   -0.000009827    0.000328224
     34        1           0.000088838    0.000092513   -0.000073159
     35        1           0.000059443   -0.000031396   -0.000214923
     36        1           0.000007719   -0.000113158   -0.000157522
     37        1          -0.000147041    0.000015906   -0.000043986
     38        1          -0.000035881   -0.000126704    0.000063665
     39        1          -0.000026544    0.000001903   -0.000011066
     40        1           0.000258712    0.000273010   -0.000220012
     41        1           0.000086007   -0.000020982   -0.000053053
     42        1          -0.000003094   -0.000140705   -0.000201646
     43        1          -0.000081578    0.000403372    0.000099411
     44        8          -0.002840475    0.003828014   -0.001436664
     45        1          -0.000301007    0.000509025    0.001841898
     46        1          -0.001001677   -0.006117740   -0.000065087
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000132472    0.000001723   -0.000600907
     49        1           0.000100485    0.000144301   -0.000160813
     50        1           0.000094145   -0.000033109   -0.000132003
     51        6           0.000373621   -0.000243720   -0.001005053
     52        1           0.000231391   -0.000149131    0.000850059
     53        1          -0.000237256   -0.000080932   -0.000025437
     54        6           0.000579089    0.000224349   -0.000501722
     55        1           0.000049530   -0.000032568   -0.000188291
     56        1           0.000132745   -0.000434058    0.000308072
     57        6          -0.003558868    0.002172781   -0.006229758
     58        8           0.003971222   -0.001389107    0.007772124
     59        7           0.001098723    0.001380064   -0.001173487
     60        1           0.000447359   -0.001048609    0.002378125
     61        1          -0.000119717    0.000086294    0.000014171
     62       30          -0.003398819   -0.000809017   -0.002507798
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007772124 RMS     0.001255644

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.010264243 RMS     0.000802178
 Search for a local minimum.
 Step number  65 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   64   65
 DE= -6.90D-04 DEPred=-4.99D-05 R= 1.38D+01
 TightC=F SS=  1.41D+00  RLast= 1.04D+00 DXNew= 4.7009D+00 3.1060D+00
 Trust test= 1.38D+01 RLast= 1.04D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00008   0.00037   0.00113   0.00245   0.00262
     Eigenvalues ---    0.00272   0.00298   0.00335   0.00355   0.00485
     Eigenvalues ---    0.00605   0.00776   0.00901   0.01139   0.01259
     Eigenvalues ---    0.01513   0.01658   0.01825   0.01875   0.02137
     Eigenvalues ---    0.02275   0.02311   0.02365   0.02389   0.02524
     Eigenvalues ---    0.02589   0.02629   0.02720   0.02846   0.03007
     Eigenvalues ---    0.03189   0.03363   0.03519   0.03728   0.03888
     Eigenvalues ---    0.03951   0.04218   0.04440   0.04577   0.04679
     Eigenvalues ---    0.04772   0.04861   0.05061   0.05261   0.05311
     Eigenvalues ---    0.05341   0.05383   0.05427   0.05451   0.05518
     Eigenvalues ---    0.05537   0.05574   0.05587   0.05610   0.05756
     Eigenvalues ---    0.05835   0.07021   0.08164   0.08519   0.08595
     Eigenvalues ---    0.08720   0.08933   0.09212   0.09516   0.09568
     Eigenvalues ---    0.09834   0.11138   0.11831   0.12140   0.12501
     Eigenvalues ---    0.12747   0.12920   0.12947   0.13338   0.14395
     Eigenvalues ---    0.14693   0.15417   0.15614   0.15791   0.15920
     Eigenvalues ---    0.15971   0.15978   0.15992   0.15999   0.16000
     Eigenvalues ---    0.16002   0.16008   0.16014   0.16023   0.16037
     Eigenvalues ---    0.16059   0.16110   0.16129   0.16144   0.16217
     Eigenvalues ---    0.16545   0.16975   0.17177   0.19017   0.19806
     Eigenvalues ---    0.20391   0.21010   0.21974   0.22401   0.22552
     Eigenvalues ---    0.22767   0.22953   0.23538   0.23761   0.24067
     Eigenvalues ---    0.24324   0.25296   0.26206   0.27179   0.27988
     Eigenvalues ---    0.28353   0.28688   0.28919   0.29218   0.29679
     Eigenvalues ---    0.30354   0.30675   0.32517   0.32643   0.33899
     Eigenvalues ---    0.36436   0.36766   0.36965   0.37028   0.37105
     Eigenvalues ---    0.37170   0.37204   0.37213   0.37220   0.37225
     Eigenvalues ---    0.37226   0.37228   0.37229   0.37230   0.37231
     Eigenvalues ---    0.37232   0.37234   0.37237   0.37245   0.37251
     Eigenvalues ---    0.37259   0.37265   0.37289   0.37302   0.37318
     Eigenvalues ---    0.37495   0.37564   0.38504   0.41482   0.42920
     Eigenvalues ---    0.43398   0.44099   0.44276   0.46780   0.47474
     Eigenvalues ---    0.47667   0.47700   0.48221   0.49953   0.50789
     Eigenvalues ---    0.54318   0.58473   0.59652   0.59887   0.61014
     Eigenvalues ---    0.64132   0.68977   0.78999   2.119451000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   7.68D-05 Eigenvector:
                         D153      D148      D154      D115      D155
   1                    0.34339  -0.32865   0.31728  -0.31554   0.31450
                         D147      D116       D29       R14      D119
   1                   -0.31123  -0.21624   0.19724  -0.19578   0.16191
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    65   64   63   62   61
 RFO step:  Lambda=-4.65173288D-04.
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=F  En-DIIS coefs:    0.75373    0.00060    0.00170    0.00148    0.24250
 Iteration  1 RMS(Cart)=  0.28800523 RMS(Int)=  0.46524213
 Iteration  2 RMS(Cart)=  0.32426206 RMS(Int)=  0.42531140
 Iteration  3 RMS(Cart)=  0.34936922 RMS(Int)=  0.39503454
 Iteration  4 RMS(Cart)=  0.21952163 RMS(Int)=  0.36819023
 Iteration  5 RMS(Cart)=  0.15479614 RMS(Int)=  0.34419152
 Iteration  6 RMS(Cart)=  0.11402729 RMS(Int)=  0.32244260
 Iteration  7 RMS(Cart)=  0.08152640 RMS(Int)=  0.30209756
 Iteration  8 RMS(Cart)=  0.06890402 RMS(Int)=  0.28307809
 Iteration  9 RMS(Cart)=  0.06097597 RMS(Int)=  0.26442044
 Iteration 10 RMS(Cart)=  0.08386714 RMS(Int)=  0.24519209
 Iteration 11 RMS(Cart)=  0.11703859 RMS(Int)=  0.22515492
 Iteration 12 RMS(Cart)=  0.12935438 RMS(Int)=  0.20541630
 Iteration 13 RMS(Cart)=  0.07571280 RMS(Int)=  0.19515826
 Iteration 14 RMS(Cart)=  0.01709688 RMS(Int)=  0.19319128
 Iteration 15 RMS(Cart)=  0.01506503 RMS(Int)=  0.19145913
 Iteration 16 RMS(Cart)=  0.01420301 RMS(Int)=  0.18981958
 Iteration 17 RMS(Cart)=  0.01370915 RMS(Int)=  0.18822659
 Iteration 18 RMS(Cart)=  0.01337640 RMS(Int)=  0.18665835
 Iteration 19 RMS(Cart)=  0.01312661 RMS(Int)=  0.18510144
 Iteration 20 RMS(Cart)=  0.01292418 RMS(Int)=  0.18354538
 New curvilinear step failed, DQL= 6.90D+00 SP=-5.50D-02.
 ITry= 1 IFail=1 DXMaxC= 4.92D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.30835271 RMS(Int)=  0.45449000
 Iteration  2 RMS(Cart)=  0.35003913 RMS(Int)=  0.42378056
 Iteration  3 RMS(Cart)=  0.26784075 RMS(Int)=  0.38390411
 Iteration  4 RMS(Cart)=  0.09363096 RMS(Int)=  0.34565810
 Iteration  5 RMS(Cart)=  0.13023022 RMS(Int)=  0.31112914
 Iteration  6 RMS(Cart)=  0.14533604 RMS(Int)=  0.27894667
 Iteration  7 RMS(Cart)=  0.14368396 RMS(Int)=  0.24900350
 Iteration  8 RMS(Cart)=  0.13565163 RMS(Int)=  0.22153174
 Iteration  9 RMS(Cart)=  0.12942778 RMS(Int)=  0.19645107
 Iteration 10 RMS(Cart)=  0.13089970 RMS(Int)=  0.17307346
 Iteration 11 RMS(Cart)=  0.13318182 RMS(Int)=  0.15179931
 Iteration 12 RMS(Cart)=  0.13610667 RMS(Int)=  0.13308057
 Iteration 13 RMS(Cart)=  0.13938091 RMS(Int)=  0.11671117
 Iteration 14 RMS(Cart)=  0.14452710 RMS(Int)=  0.10328155
 Iteration 15 RMS(Cart)=  0.15218514 RMS(Int)=  0.09378213
 Iteration 16 RMS(Cart)=  0.04692934 RMS(Int)=  0.08938127
 Iteration 17 RMS(Cart)=  0.02597789 RMS(Int)=  0.08728854
 Iteration 18 RMS(Cart)=  0.01825847 RMS(Int)=  0.08584384
 Iteration 19 RMS(Cart)=  0.01313243 RMS(Int)=  0.08482701
 Iteration 20 RMS(Cart)=  0.00947816 RMS(Int)=  0.08410654
 Iteration 21 RMS(Cart)=  0.00684085 RMS(Int)=  0.08359402
 Iteration 22 RMS(Cart)=  0.00493473 RMS(Int)=  0.08322833
 Iteration 23 RMS(Cart)=  0.00355780 RMS(Int)=  0.08296682
 Iteration 24 RMS(Cart)=  0.00256401 RMS(Int)=  0.08277947
 Iteration 25 RMS(Cart)=  0.00184724 RMS(Int)=  0.08264509
 Iteration 26 RMS(Cart)=  0.00133055 RMS(Int)=  0.08254861
 Iteration 27 RMS(Cart)=  0.00095826 RMS(Int)=  0.08247928
 Iteration 28 RMS(Cart)=  0.00068976 RMS(Int)=  0.08242946
 Iteration 29 RMS(Cart)=  0.00049689 RMS(Int)=  0.08239361
 Iteration 30 RMS(Cart)=  0.00035821 RMS(Int)=  0.08236779
 Iteration 31 RMS(Cart)=  0.00025819 RMS(Int)=  0.08234920
 Iteration 32 RMS(Cart)=  0.00018610 RMS(Int)=  0.08233580
 Iteration 33 RMS(Cart)=  0.00013414 RMS(Int)=  0.08232614
 Iteration 34 RMS(Cart)=  0.00009669 RMS(Int)=  0.08231919
 Iteration 35 RMS(Cart)=  0.00006970 RMS(Int)=  0.08231417
 Iteration 36 RMS(Cart)=  0.00005024 RMS(Int)=  0.08231056
 Iteration 37 RMS(Cart)=  0.00003621 RMS(Int)=  0.08230795
 Iteration 38 RMS(Cart)=  0.00002610 RMS(Int)=  0.08230608
 Iteration 39 RMS(Cart)=  0.00001881 RMS(Int)=  0.08230472
 Iteration 40 RMS(Cart)=  0.00001356 RMS(Int)=  0.08230375
 Iteration 41 RMS(Cart)=  0.00000978 RMS(Int)=  0.08230305
 Iteration 42 RMS(Cart)=  0.00000705 RMS(Int)=  0.08230254
 Iteration 43 RMS(Cart)=  0.00000508 RMS(Int)=  0.08230217
 Iteration 44 RMS(Cart)=  0.00000366 RMS(Int)=  0.08230191
 Iteration 45 RMS(Cart)=  0.00000263 RMS(Int)=  0.08230172
 Iteration 46 RMS(Cart)=  0.00000190 RMS(Int)=  0.08230158
 Iteration 47 RMS(Cart)=  0.00000137 RMS(Int)=  0.08230149
 Iteration 48 RMS(Cart)=  0.00000099 RMS(Int)=  0.08230141
 ITry= 2 IFail=0 DXMaxC= 5.54D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.28072692 RMS(Int)=  0.39557288
 Iteration  2 RMS(Cart)=  0.31476285 RMS(Int)=  0.35671324
 Iteration  3 RMS(Cart)=  0.17224549 RMS(Int)=  0.31827355
 Iteration  4 RMS(Cart)=  0.07874644 RMS(Int)=  0.28154055
 Iteration  5 RMS(Cart)=  0.11782090 RMS(Int)=  0.24798211
 Iteration  6 RMS(Cart)=  0.12194660 RMS(Int)=  0.21694286
 Iteration  7 RMS(Cart)=  0.11463857 RMS(Int)=  0.18859196
 Iteration  8 RMS(Cart)=  0.11172889 RMS(Int)=  0.16273467
 Iteration  9 RMS(Cart)=  0.11478602 RMS(Int)=  0.13893246
 Iteration 10 RMS(Cart)=  0.11702876 RMS(Int)=  0.11783723
 Iteration 11 RMS(Cart)=  0.11867021 RMS(Int)=  0.09960884
 Iteration 12 RMS(Cart)=  0.12207851 RMS(Int)=  0.08425700
 Iteration 13 RMS(Cart)=  0.12683579 RMS(Int)=  0.07343408
 Iteration 14 RMS(Cart)=  0.04169730 RMS(Int)=  0.06861522
 Iteration 15 RMS(Cart)=  0.02875767 RMS(Int)=  0.06600444
 Iteration 16 RMS(Cart)=  0.02060494 RMS(Int)=  0.06428552
 Iteration 17 RMS(Cart)=  0.01485414 RMS(Int)=  0.06312191
 Iteration 18 RMS(Cart)=  0.01073531 RMS(Int)=  0.06232068
 Iteration 19 RMS(Cart)=  0.00777136 RMS(Int)=  0.06176171
 Iteration 20 RMS(Cart)=  0.00563255 RMS(Int)=  0.06136774
 Iteration 21 RMS(Cart)=  0.00408587 RMS(Int)=  0.06108787
 Iteration 22 RMS(Cart)=  0.00296591 RMS(Int)=  0.06088784
 Iteration 23 RMS(Cart)=  0.00215389 RMS(Int)=  0.06074424
 Iteration 24 RMS(Cart)=  0.00156490 RMS(Int)=  0.06064078
 Iteration 25 RMS(Cart)=  0.00113719 RMS(Int)=  0.06056607
 Iteration 26 RMS(Cart)=  0.00082651 RMS(Int)=  0.06051201
 Iteration 27 RMS(Cart)=  0.00060083 RMS(Int)=  0.06047284
 Iteration 28 RMS(Cart)=  0.00043679 RMS(Int)=  0.06044444
 Iteration 29 RMS(Cart)=  0.00031751 RMS(Int)=  0.06042382
 Iteration 30 RMS(Cart)=  0.00023088 RMS(Int)=  0.06040885
 Iteration 31 RMS(Cart)=  0.00016788 RMS(Int)=  0.06039798
 Iteration 32 RMS(Cart)=  0.00012208 RMS(Int)=  0.06039008
 Iteration 33 RMS(Cart)=  0.00008877 RMS(Int)=  0.06038434
 Iteration 34 RMS(Cart)=  0.00006455 RMS(Int)=  0.06038016
 Iteration 35 RMS(Cart)=  0.00004694 RMS(Int)=  0.06037713
 Iteration 36 RMS(Cart)=  0.00003413 RMS(Int)=  0.06037492
 Iteration 37 RMS(Cart)=  0.00002482 RMS(Int)=  0.06037332
 Iteration 38 RMS(Cart)=  0.00001805 RMS(Int)=  0.06037215
 Iteration 39 RMS(Cart)=  0.00001312 RMS(Int)=  0.06037130
 Iteration 40 RMS(Cart)=  0.00000954 RMS(Int)=  0.06037068
 Iteration 41 RMS(Cart)=  0.00000694 RMS(Int)=  0.06037024
 Iteration 42 RMS(Cart)=  0.00000505 RMS(Int)=  0.06036991
 Iteration 43 RMS(Cart)=  0.00000367 RMS(Int)=  0.06036967
 Iteration 44 RMS(Cart)=  0.00000271 RMS(Int)=  0.06036950
 Iteration 45 RMS(Cart)=  0.00000196 RMS(Int)=  0.06036937
 Iteration 46 RMS(Cart)=  0.00000142 RMS(Int)=  0.06036928
 Iteration 47 RMS(Cart)=  0.00000102 RMS(Int)=  0.06036921
 Iteration 48 RMS(Cart)=  0.00000074 RMS(Int)=  0.06036916
 ITry= 3 IFail=0 DXMaxC= 4.21D+00 DCOld= 5.54D+00 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.27501982 RMS(Int)=  0.34028368
 Iteration  2 RMS(Cart)=  0.30014930 RMS(Int)=  0.30308916
 Iteration  3 RMS(Cart)=  0.10173342 RMS(Int)=  0.26445100
 Iteration  4 RMS(Cart)=  0.09483308 RMS(Int)=  0.22876272
 Iteration  5 RMS(Cart)=  0.10805932 RMS(Int)=  0.19628238
 Iteration  6 RMS(Cart)=  0.10313639 RMS(Int)=  0.16685039
 Iteration  7 RMS(Cart)=  0.10275988 RMS(Int)=  0.14005550
 Iteration  8 RMS(Cart)=  0.10755325 RMS(Int)=  0.11566777
 Iteration  9 RMS(Cart)=  0.10686323 RMS(Int)=  0.09442605
 Iteration 10 RMS(Cart)=  0.10696621 RMS(Int)=  0.07576531
 Iteration 11 RMS(Cart)=  0.10880946 RMS(Int)=  0.06063395
 Iteration 12 RMS(Cart)=  0.04473895 RMS(Int)=  0.05225972
 Iteration 13 RMS(Cart)=  0.04386060 RMS(Int)=  0.04856569
 Iteration 14 RMS(Cart)=  0.03210922 RMS(Int)=  0.04622580
 Iteration 15 RMS(Cart)=  0.02396401 RMS(Int)=  0.04473922
 Iteration 16 RMS(Cart)=  0.01789923 RMS(Int)=  0.04378177
 Iteration 17 RMS(Cart)=  0.01338493 RMS(Int)=  0.04315429
 Iteration 18 RMS(Cart)=  0.01002245 RMS(Int)=  0.04273521
 Iteration 19 RMS(Cart)=  0.00751372 RMS(Int)=  0.04245000
 Iteration 20 RMS(Cart)=  0.00563851 RMS(Int)=  0.04225243
 Iteration 21 RMS(Cart)=  0.00423472 RMS(Int)=  0.04211340
 Iteration 22 RMS(Cart)=  0.00318242 RMS(Int)=  0.04201421
 Iteration 23 RMS(Cart)=  0.00239256 RMS(Int)=  0.04194265
 Iteration 24 RMS(Cart)=  0.00179963 RMS(Int)=  0.04189052
 Iteration 25 RMS(Cart)=  0.00135403 RMS(Int)=  0.04185227
 Iteration 26 RMS(Cart)=  0.00101892 RMS(Int)=  0.04182403
 Iteration 27 RMS(Cart)=  0.00076688 RMS(Int)=  0.04180308
 Iteration 28 RMS(Cart)=  0.00057724 RMS(Int)=  0.04178750
 Iteration 29 RMS(Cart)=  0.00043453 RMS(Int)=  0.04177586
 Iteration 30 RMS(Cart)=  0.00032715 RMS(Int)=  0.04176716
 Iteration 31 RMS(Cart)=  0.00024630 RMS(Int)=  0.04176063
 Iteration 32 RMS(Cart)=  0.00018544 RMS(Int)=  0.04175574
 Iteration 33 RMS(Cart)=  0.00013963 RMS(Int)=  0.04175207
 Iteration 34 RMS(Cart)=  0.00010514 RMS(Int)=  0.04174931
 Iteration 35 RMS(Cart)=  0.00007916 RMS(Int)=  0.04174724
 Iteration 36 RMS(Cart)=  0.00005961 RMS(Int)=  0.04174568
 Iteration 37 RMS(Cart)=  0.00004489 RMS(Int)=  0.04174450
 Iteration 38 RMS(Cart)=  0.00003380 RMS(Int)=  0.04174362
 Iteration 39 RMS(Cart)=  0.00002545 RMS(Int)=  0.04174295
 Iteration 40 RMS(Cart)=  0.00001916 RMS(Int)=  0.04174245
 Iteration 41 RMS(Cart)=  0.00001443 RMS(Int)=  0.04174208
 Iteration 42 RMS(Cart)=  0.00001087 RMS(Int)=  0.04174179
 Iteration 43 RMS(Cart)=  0.00000818 RMS(Int)=  0.04174158
 Iteration 44 RMS(Cart)=  0.00000616 RMS(Int)=  0.04174142
 Iteration 45 RMS(Cart)=  0.00000464 RMS(Int)=  0.04174130
 Iteration 46 RMS(Cart)=  0.00000349 RMS(Int)=  0.04174121
 Iteration 47 RMS(Cart)=  0.00000263 RMS(Int)=  0.04174114
 Iteration 48 RMS(Cart)=  0.00000204 RMS(Int)=  0.04174109
 Iteration 49 RMS(Cart)=  0.00000152 RMS(Int)=  0.04174105
 Iteration 50 RMS(Cart)=  0.00000114 RMS(Int)=  0.04174102
 Iteration 51 RMS(Cart)=  0.00000085 RMS(Int)=  0.04174099
 ITry= 4 IFail=0 DXMaxC= 2.68D+00 DCOld= 4.21D+00 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41442  -0.00009   0.00000   0.00000   0.00000  -8.41442
    Y1        1.14104  -0.00004   0.00000   0.00000   0.00000   1.14104
    Z1        1.49738   0.00122  -0.00001   0.00000   0.00000   1.49738
    X7       -2.79383   0.00038   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99105   0.00019   0.00002   0.00000   0.00000   8.99105
    Z7        3.25692  -0.00025   0.00000   0.00000   0.00000   3.25692
   X14       10.67112   0.00022   0.00000   0.00000   0.00000  10.67112
   Y14        1.10937   0.00011   0.00000   0.00000   0.00000   1.10937
   Z14        4.16562  -0.00017   0.00000   0.00000   0.00000   4.16562
   X47       -5.76902   0.00008  -0.00001   0.00000   0.00000  -5.76902
   Y47       -3.52311   0.00012  -0.00002   0.00000   0.00000  -3.52311
   Z47        6.28745  -0.00087   0.00001   0.00000   0.00000   6.28745
    R1        2.92277  -0.00082  -0.00073   0.03386   0.03208   2.95485
    R2        2.07354   0.00037   0.00043   0.03821   0.02623   2.09978
    R3        2.07427  -0.00005   0.00020   0.01907   0.01458   2.08885
    R4        2.07383   0.00017   0.00020  -0.00411  -0.00767   2.06616
    R5        2.94575  -0.00180  -0.00279   0.01853   0.00966   2.95541
    R6        2.07540   0.00014   0.00004   0.02691   0.01888   2.09428
    R7        2.07504   0.00019  -0.00012   0.02072   0.01439   2.08943
    R8        2.87046   0.00014   0.00154   0.03972   0.02430   2.89476
    R9        2.06911   0.00003   0.00016   0.00366   0.00272   2.07183
   R10        2.07097   0.00069   0.00081   0.02446   0.01794   2.08891
   R11        2.54542  -0.00356  -0.00290  -0.08493  -0.03957   2.50585
   R12        2.38673  -0.00144   0.00095   0.00035   0.00731   2.39404
   R13        2.10173  -0.00178   0.00956  -0.21679  -0.13240   1.96932
   R14        6.95807  -0.00139   0.07329  -2.07682  -1.40905   5.54902
   R15        2.92284  -0.00001   0.00029   0.08742   0.03002   2.95286
   R16        2.07261  -0.00023   0.00004  -0.04141  -0.00598   2.06663
   R17        2.07050   0.00005   0.00001   0.01165   0.00188   2.07237
   R18        2.07616   0.00033  -0.00005   0.00520   0.00508   2.08124
   R19        2.83929  -0.00039  -0.00067   0.00548   0.00359   2.84287
   R20        2.06981   0.00003  -0.00014  -0.00969  -0.00690   2.06291
   R21        2.07746   0.00030   0.00017  -0.00551  -0.00367   2.07378
   R22        2.61844  -0.00041  -0.00062  -0.00306   0.00343   2.62187
   R23        2.65131   0.00044   0.00065  -0.01196  -0.00918   2.64214
   R24        2.65533   0.00025   0.00060  -0.00707  -0.00066   2.65467
   R25        2.04047  -0.00012   0.00045  -0.00727  -0.00463   2.03584
   R26        2.58480   0.00046   0.00002   0.01265   0.00745   2.59225
   R27        1.91228   0.00004   0.00000   0.00322   0.00226   1.91454
   R28        2.53832  -0.00012  -0.00032  -0.01055  -0.00715   2.53118
   R29        2.03629  -0.00006  -0.00004  -0.00333  -0.00236   2.03393
   R30        3.93701  -0.00020  -0.00414  -0.17062  -0.11701   3.82000
   R31        2.93822  -0.00034   0.00000   0.01493   0.07605   3.01427
   R32        2.07389   0.00005  -0.00005   0.00309  -0.01724   2.05665
   R33        2.07255   0.00011   0.00011   0.00055   0.02742   2.09997
   R34        2.07084   0.00000   0.00004   0.00257  -0.03687   2.03396
   R35        2.84252  -0.00069   0.00004  -0.01169   0.02674   2.86925
   R36        2.07062   0.00000  -0.00009   0.00009  -0.00002   2.07059
   R37        2.07565   0.00022   0.00007   0.00179   0.00133   2.07699
   R38        2.61787   0.00017   0.00014   0.04090   0.08659   2.70446
   R39        2.65716  -0.00102  -0.00102  -0.03533  -0.04610   2.61106
   R40        2.65552  -0.00016   0.00036  -0.01293   0.02693   2.68246
   R41        2.03801  -0.00007  -0.00002  -0.00048  -0.00035   2.03767
   R42        2.58559   0.00104   0.00083   0.00171  -0.01853   2.56705
   R43        1.91422   0.00003   0.00007   0.00141   0.00106   1.91529
   R44        2.53866   0.00000  -0.00047   0.00507   0.00878   2.54744
   R45        2.03826   0.00000  -0.00014   0.00213   0.00136   2.03962
   R46        3.93252  -0.00037   0.00118  -0.14816  -0.06719   3.86532
   R47        1.83958  -0.00117  -0.00066   0.02546   0.03149   1.87107
   R48        2.57163  -0.00368  -0.02746   0.06465   0.02543   2.59706
   R49        3.63824   0.00022   0.00140   0.06638   0.04607   3.68430
   R50        2.06530   0.00057   0.00031   0.01124   0.00697   2.07227
   R51        2.07682  -0.00020  -0.00026   0.02971  -0.04233   2.03448
   R52        2.07338  -0.00013  -0.00023   0.00711   0.00519   2.07857
   R53        2.91733   0.00002   0.00046   0.04866   0.16177   3.07910
   R54        2.07194   0.00088   0.00047   0.00162   0.00163   2.07357
   R55        2.07688  -0.00021  -0.00010   0.03568   0.02492   2.10181
   R56        2.94907  -0.00057  -0.00041  -0.04815  -0.01877   2.93030
   R57        2.07271  -0.00005   0.00007   0.00839   0.00598   2.07869
   R58        2.07019   0.00030   0.00019   0.03319   0.02359   2.09378
   R59        2.86579  -0.00027   0.00011   0.01584   0.00124   2.86703
   R60        2.43265  -0.00279  -0.00176  -0.01219   0.01620   2.44885
   R61        2.53728  -0.00190  -0.00041  -0.02708  -0.01913   2.51816
   R62        3.73725  -0.00039  -0.00447   0.25428   0.23473   3.97198
   R63        1.96613  -0.00263   0.00004  -0.10868  -0.07591   1.89022
   R64        1.91331   0.00004  -0.00012  -0.00298  -0.00219   1.91112
    A1        1.93644   0.00028   0.00012   0.01058   0.00512   1.94156
    A2        1.93282  -0.00014   0.00036  -0.00423  -0.00606   1.92676
    A3        1.93638   0.00000   0.00044   0.00635   0.00467   1.94105
    A4        1.88621  -0.00018  -0.00125   0.01526   0.00937   1.89557
    A5        1.88687  -0.00004   0.00032  -0.03377  -0.01946   1.86741
    A6        1.88320   0.00008  -0.00005   0.00524   0.00624   1.88944
    A7        1.99545  -0.00078  -0.00190   0.07883   0.04624   2.04169
    A8        1.91156   0.00003  -0.00072  -0.02479  -0.01378   1.89778
    A9        1.91891   0.00027   0.00009   0.01871   0.01385   1.93276
   A10        1.87188   0.00046   0.00255  -0.05212  -0.03204   1.83984
   A11        1.89816   0.00012   0.00002  -0.02606  -0.01727   1.88089
   A12        1.86281  -0.00004   0.00013  -0.00108  -0.00189   1.86092
   A13        1.97208  -0.00062   0.00096   0.01250  -0.00678   1.96529
   A14        1.92046   0.00028   0.00179   0.00834   0.01049   1.93095
   A15        1.89614   0.00023   0.00170  -0.04443  -0.02337   1.87276
   A16        1.88481   0.00008  -0.00067  -0.02094  -0.01098   1.87383
   A17        1.89159   0.00011  -0.00223   0.02634   0.02192   1.91351
   A18        1.89737  -0.00008  -0.00177   0.01951   0.00987   1.90724
   A19        1.99574   0.00029   0.00136  -0.07788  -0.04671   1.94903
   A20        2.13694  -0.00056  -0.00127   0.03472   0.01069   2.14763
   A21        2.15003   0.00028   0.00000   0.04686   0.03457   2.18460
   A22        2.05879   0.00147   0.00379   0.03319   0.02240   2.08119
   A23        1.46543  -0.00141  -0.01332   0.25491   0.10834   1.57377
   A24        1.94270  -0.00023  -0.00032  -0.03594  -0.02753   1.91517
   A25        1.92473  -0.00014  -0.00010   0.04078   0.04251   1.96724
   A26        1.95742   0.00001  -0.00081   0.05190   0.04546   2.00287
   A27        1.88390   0.00018   0.00021   0.00102  -0.00986   1.87403
   A28        1.88587   0.00017   0.00070   0.00627  -0.01079   1.87508
   A29        1.86599   0.00002   0.00039  -0.06737  -0.04388   1.82212
   A30        1.97064   0.00013  -0.00252   0.02871   0.03599   2.00663
   A31        1.91653  -0.00006   0.00021  -0.00335   0.00537   1.92190
   A32        1.91051  -0.00006   0.00032   0.02042  -0.00399   1.90653
   A33        1.88453   0.00005   0.00116  -0.02014  -0.01808   1.86645
   A34        1.92329  -0.00013   0.00033  -0.02125  -0.01962   1.90367
   A35        1.85461   0.00007   0.00070  -0.00715  -0.00243   1.85218
   A36        2.30399   0.00046   0.00191   0.02901   0.03457   2.33856
   A37        2.14488  -0.00043  -0.00230  -0.01528  -0.02185   2.12303
   A38        1.83424  -0.00003   0.00036  -0.01478  -0.01488   1.81936
   A39        1.90867   0.00018  -0.00045   0.01756   0.00818   1.91685
   A40        2.25503  -0.00016   0.00050   0.00043  -0.00315   2.25188
   A41        2.11946  -0.00002  -0.00005  -0.01618  -0.01732   2.10214
   A42        1.90126  -0.00010  -0.00019   0.00871   0.00607   1.90733
   A43        2.18760   0.00001  -0.00020   0.00040  -0.00019   2.18741
   A44        2.19386   0.00009   0.00043  -0.00782  -0.00549   2.18837
   A45        1.91491  -0.00008  -0.00016  -0.00340  -0.00096   1.91395
   A46        2.16680   0.00017   0.00040   0.00741   0.00455   2.17136
   A47        2.20146  -0.00009  -0.00025  -0.00332  -0.00528   2.19618
   A48        1.86568   0.00003   0.00045  -0.00667  -0.01076   1.85491
   A49        2.22068  -0.00142  -0.01328   0.18790   0.13406   2.35473
   A50        2.19326   0.00137   0.01335  -0.17394  -0.12046   2.07280
   A51        1.95134  -0.00024  -0.00068  -0.04137  -0.04020   1.91113
   A52        1.93565  -0.00001  -0.00014  -0.01406  -0.04358   1.89207
   A53        1.92260  -0.00009  -0.00012  -0.01024  -0.00785   1.91474
   A54        1.88778   0.00010   0.00052   0.02604   0.01385   1.90163
   A55        1.87943   0.00018   0.00073   0.01783   0.05403   1.93345
   A56        1.88480   0.00008  -0.00025   0.02547   0.02547   1.91027
   A57        1.96919  -0.00049  -0.00103  -0.03055   0.03378   2.00297
   A58        1.90734   0.00001  -0.00014   0.01452   0.01732   1.92466
   A59        1.91485   0.00009  -0.00053  -0.03197  -0.06561   1.84923
   A60        1.89174   0.00012   0.00140   0.00412  -0.01082   1.88092
   A61        1.92252   0.00025   0.00004   0.03079   0.00705   1.92957
   A62        1.85446   0.00005   0.00037   0.01642   0.01830   1.87276
   A63        2.30614  -0.00079  -0.00063  -0.04872   0.03623   2.34237
   A64        2.14970   0.00054   0.00004   0.02112  -0.05599   2.09370
   A65        1.82607   0.00024   0.00007   0.01875   0.00560   1.83167
   A66        1.91721   0.00013  -0.00008  -0.02641  -0.02587   1.89134
   A67        2.24394  -0.00012  -0.00014   0.01214   0.00620   2.25014
   A68        2.12194  -0.00002   0.00020   0.01772   0.00692   2.12886
   A69        1.90457  -0.00015   0.00021  -0.00772  -0.00143   1.90315
   A70        2.18741   0.00024   0.00020   0.01989   0.00256   2.18997
   A71        2.19105  -0.00008  -0.00045  -0.00773  -0.01487   2.17618
   A72        1.91553  -0.00004  -0.00023   0.00460   0.03612   1.95165
   A73        2.17342  -0.00004  -0.00084  -0.00223  -0.02110   2.15232
   A74        2.19421   0.00008   0.00107  -0.00319  -0.01847   2.17573
   A75        1.86127  -0.00019   0.00003   0.00822  -0.02331   1.83796
   A76        2.19084  -0.00114  -0.01142   0.26205   0.26161   2.45245
   A77        2.12281   0.00161   0.01727  -0.02418  -0.13467   1.98814
   A78        1.99352   0.00037   0.01015  -0.12417  -0.16630   1.82722
   A79        2.26201  -0.00175   0.00316  -0.22788  -0.20314   2.05887
   A80        1.93319   0.00117  -0.00174  -0.15656  -0.35467   1.57851
   A81        1.08154  -0.00023  -0.01792   0.89243   0.63696   1.71850
   A82        3.02351   0.00079  -0.00633  -0.05958  -0.06429   2.95922
   A83        1.88797  -0.00011   0.00028  -0.06894  -0.00634   1.88163
   A84        1.88026   0.00007  -0.00020   0.01647   0.01396   1.89421
   A85        1.95544  -0.00007  -0.00043   0.05364  -0.00319   1.95225
   A86        1.87279   0.00005   0.00068  -0.00165   0.04312   1.91592
   A87        1.93891   0.00008  -0.00057   0.06917   0.04041   1.97933
   A88        1.92547  -0.00002   0.00030  -0.07228  -0.08657   1.83890
   A89        1.91512   0.00005   0.00000  -0.02260  -0.02908   1.88604
   A90        1.91713   0.00000  -0.00031   0.02597   0.05520   1.97233
   A91        1.98748  -0.00019  -0.00120   0.11750   0.04402   2.03149
   A92        1.86830  -0.00005  -0.00045  -0.00608  -0.01024   1.85806
   A93        1.87566   0.00016   0.00141  -0.03089  -0.01038   1.86527
   A94        1.89605   0.00002   0.00062  -0.09235  -0.05527   1.84078
   A95        1.91528   0.00028   0.00004  -0.00573  -0.04477   1.87051
   A96        1.91253  -0.00008   0.00120  -0.04963   0.02685   1.93938
   A97        1.92480  -0.00014  -0.00048   0.02973  -0.01488   1.90992
   A98        1.88970  -0.00016  -0.00099   0.00791   0.00133   1.89102
   A99        1.92819  -0.00012  -0.00103   0.07632   0.08024   2.00843
   A100       1.89282   0.00023   0.00129  -0.06061  -0.04737   1.84545
   A101       2.09559  -0.00112   0.00302  -0.03987   0.02137   2.11696
   A102       2.08230   0.00023  -0.00036   0.01983  -0.03472   2.04758
   A103       2.10279   0.00091  -0.00249   0.00720  -0.00491   2.09788
   A104       2.86357  -0.01026   0.04154  -0.61155  -0.36929   2.49428
   A105       2.09614   0.00001  -0.00247  -0.03120  -0.06904   2.02709
   A106       2.09769   0.00002   0.00172  -0.09638  -0.11140   1.98629
   A107       2.06882  -0.00008   0.00179  -0.04061  -0.09055   1.97827
   A108       1.72607  -0.00048   0.00049  -0.16589  -0.19691   1.52916
   A109       1.83723   0.00050   0.00101   0.18056   0.14265   1.97987
   A110       1.87241   0.00057   0.00878  -0.05375   0.04104   1.91345
   A111       2.05066   0.00020   0.01379  -0.03294  -0.03190   2.01876
   A112       1.91537  -0.00095   0.00900  -0.23856  -0.03555   1.87982
   A113       2.02574   0.00023  -0.02894   0.26686   0.04292   2.06866
    D1       -0.92490  -0.00028  -0.00767  -0.20711  -0.15556  -1.08046
    D2        1.17604  -0.00019  -0.00619  -0.23914  -0.17634   0.99970
    D3       -3.06554  -0.00007  -0.00640  -0.24412  -0.17879   3.03886
    D4       -3.01950  -0.00014  -0.00642  -0.23047  -0.16670   3.09698
    D5       -0.91857  -0.00006  -0.00494  -0.26250  -0.18748  -1.10604
    D6        1.12304   0.00006  -0.00515  -0.26747  -0.18992   0.93312
    D7        1.17290  -0.00014  -0.00689  -0.23842  -0.17360   0.99930
    D8       -3.00935  -0.00006  -0.00541  -0.27045  -0.19437   3.07946
    D9       -0.96774   0.00006  -0.00562  -0.27543  -0.19682  -1.16456
   D10       -1.04048  -0.00001  -0.00689   0.22155   0.15202  -0.88846
   D11        1.06767  -0.00013  -0.00581   0.20915   0.14079   1.20845
   D12       -3.14022   0.00008  -0.00587   0.21097   0.14469  -2.99553
   D13        3.11982   0.00012  -0.00658   0.24003   0.16400  -2.99937
   D14       -1.05522   0.00001  -0.00550   0.22762   0.15276  -0.90246
   D15        1.02008   0.00021  -0.00556   0.22945   0.15667   1.17675
   D16        1.11139  -0.00013  -0.00808   0.28147   0.19016   1.30154
   D17       -3.06365  -0.00024  -0.00700   0.26907   0.17892  -2.88473
   D18       -0.98835  -0.00004  -0.00706   0.27089   0.18282  -0.80552
   D19       -1.18623  -0.00008   0.02889  -0.68521  -0.45557  -1.64180
   D20        1.92320   0.00024   0.03292  -0.55909  -0.35989   1.56331
   D21        2.96865  -0.00010   0.02647  -0.68914  -0.45681   2.51184
   D22       -0.20511   0.00023   0.03050  -0.56303  -0.36113  -0.56624
   D23        0.91611  -0.00011   0.03009  -0.71507  -0.47436   0.44175
   D24       -2.25766   0.00022   0.03412  -0.58895  -0.37868  -2.63633
   D25        3.13206   0.00023   0.01121  -0.02640  -0.01441   3.11765
   D26        0.02291  -0.00008   0.00716  -0.15331  -0.11198  -0.08907
   D27        2.97047  -0.00055  -0.00308  -0.08186  -0.04047   2.92999
   D28       -0.20615  -0.00020   0.00132   0.05314   0.06677  -0.13938
   D29       -1.10026  -0.00001  -0.20785   2.09755   1.30679   0.20653
   D30        1.07505  -0.00004  -0.00162  -0.80159  -0.44170   0.63335
   D31       -1.00410  -0.00008   0.01293  -0.58707  -0.40147  -1.40557
   D32        1.09994   0.00003   0.01287  -0.59592  -0.39619   0.70376
   D33        3.12965   0.00004   0.01402  -0.59471  -0.39836   2.73129
   D34       -3.09456  -0.00007   0.01294  -0.59197  -0.39855   2.79007
   D35       -0.99051   0.00004   0.01288  -0.60083  -0.39327  -1.38378
   D36        1.03920   0.00005   0.01403  -0.59961  -0.39545   0.64375
   D37        1.11113  -0.00001   0.01304  -0.56813  -0.40384   0.70729
   D38       -3.06801   0.00010   0.01298  -0.57698  -0.39856   2.81662
   D39       -1.03830   0.00011   0.01414  -0.57577  -0.40074  -1.43904
   D40        2.26998   0.00015  -0.01451  -0.22602  -0.14755   2.12243
   D41       -0.85605  -0.00003  -0.01164  -0.12042  -0.07904  -0.93509
   D42        0.14776   0.00010  -0.01396  -0.22618  -0.16473  -0.01697
   D43       -2.97827  -0.00007  -0.01109  -0.12058  -0.09622  -3.07450
   D44       -1.87088   0.00007  -0.01564  -0.19489  -0.14202  -2.01290
   D45        1.28627  -0.00011  -0.01277  -0.08928  -0.07351   1.21276
   D46       -3.13112  -0.00029   0.00411   0.32814   0.20588  -2.92524
   D47        0.01758  -0.00028   0.00459   0.03255   0.02841   0.04600
   D48       -0.00306  -0.00014   0.00157   0.23622   0.14559   0.14253
   D49       -3.13754  -0.00013   0.00206  -0.05937  -0.03187   3.11377
   D50        3.12835   0.00034  -0.00268  -0.22027  -0.13572   2.99263
   D51        0.01809   0.00004  -0.00429  -0.26324  -0.17942  -0.16134
   D52       -0.00127   0.00021  -0.00050  -0.13936  -0.08533  -0.08660
   D53       -3.11153  -0.00010  -0.00211  -0.18233  -0.12903   3.04262
   D54        0.00632   0.00003  -0.00209  -0.24936  -0.15393  -0.14761
   D55       -3.04809   0.00016  -0.01025  -0.32683  -0.19753   3.03757
   D56        3.14146   0.00002  -0.00253   0.01916   0.00590  -3.13583
   D57        0.08705   0.00015  -0.01069  -0.05831  -0.03771   0.04934
   D58        0.00535  -0.00020  -0.00080  -0.01262  -0.00767  -0.00232
   D59        3.14097  -0.00027  -0.00167   0.10778   0.05785  -3.08437
   D60        3.11547   0.00011   0.00080   0.03073   0.03618  -3.13153
   D61       -0.03210   0.00004  -0.00006   0.15113   0.10170   0.06960
   D62       -0.00710   0.00010   0.00176   0.15847   0.09706   0.08996
   D63        3.04906  -0.00020   0.00867   0.25729   0.14729  -3.08683
   D64        3.14061   0.00018   0.00264   0.03505   0.03035  -3.11222
   D65       -0.08641  -0.00012   0.00955   0.13387   0.08058  -0.00583
   D66        2.46354   0.00018   0.05777  -0.42509  -0.31889   2.14465
   D67        0.33757  -0.00002   0.04198  -0.38346  -0.23545   0.10212
   D68       -1.82994  -0.00088   0.07085  -0.77035  -0.42438  -2.25432
   D69       -0.57533   0.00043   0.04880  -0.52913  -0.37389  -0.94922
   D70       -2.70130   0.00023   0.03301  -0.48749  -0.29045  -2.99175
   D71        1.41438  -0.00063   0.06188  -0.87438  -0.47938   0.93500
   D72       -1.03507  -0.00009  -0.00008   0.24946   0.21227  -0.82280
   D73       -3.14090   0.00007  -0.00108   0.25416   0.19027  -2.95063
   D74        1.11554  -0.00005  -0.00114   0.24419   0.19581   1.31135
   D75        1.07344  -0.00014   0.00002   0.24466   0.17639   1.24983
   D76       -1.03239   0.00003  -0.00098   0.24936   0.15439  -0.87800
   D77       -3.05913  -0.00009  -0.00104   0.23939   0.15992  -2.89921
   D78       -3.12410  -0.00010  -0.00047   0.26080   0.17591  -2.94819
   D79        1.05326   0.00006  -0.00147   0.26551   0.15391   1.20717
   D80       -0.97349  -0.00006  -0.00153   0.25553   0.15944  -0.81404
   D81       -1.76906   0.00036   0.04314   0.26209   0.18358  -1.58549
   D82        1.30927   0.00018   0.03332   0.04497   0.02742   1.33669
   D83        0.34565   0.00014   0.04326   0.26361   0.22028   0.56593
   D84       -2.85920  -0.00004   0.03344   0.04649   0.06412  -2.79508
   D85        2.36778   0.00041   0.04452   0.30247   0.23986   2.60765
   D86       -0.83707   0.00023   0.03470   0.08535   0.08370  -0.75337
   D87        3.07266  -0.00024  -0.00821  -0.34826  -0.25573   2.81693
   D88       -0.08348  -0.00041  -0.00943  -0.07394  -0.06953  -0.15301
   D89       -0.01422  -0.00010   0.00028  -0.16101  -0.11401  -0.12822
   D90        3.11282  -0.00027  -0.00094   0.11330   0.07220  -3.09816
   D91       -3.08396   0.00026   0.00715   0.29071   0.20792  -2.87604
   D92        0.07541   0.00019   0.00951   0.02764   0.01809   0.09350
   D93        0.00916   0.00008  -0.00042   0.12206   0.09420   0.10335
   D94       -3.11465   0.00001   0.00195  -0.14101  -0.09564   3.07289
   D95        0.01423   0.00007  -0.00004   0.14255   0.09072   0.10494
   D96       -2.64510  -0.00104  -0.01805  -0.34418  -0.27399  -2.91910
   D97       -3.11401   0.00023   0.00108  -0.10918  -0.07995   3.08923
   D98        0.50984  -0.00088  -0.01693  -0.59591  -0.44466   0.06519
   D99       -0.00061  -0.00004   0.00041  -0.03785  -0.04051  -0.04112
   D100       3.13393  -0.00018   0.00051  -0.15927  -0.11936   3.01457
   D101       3.12315   0.00003  -0.00194   0.22626   0.14770  -3.01233
   D102      -0.02550  -0.00011  -0.00185   0.10484   0.06885   0.04335
   D103      -0.00817  -0.00002  -0.00023  -0.06270  -0.03279  -0.04096
   D104       2.67415   0.00014   0.00852   0.49701   0.34482   3.01897
   D105       3.14058   0.00013  -0.00032   0.06051   0.04733  -3.09527
   D106      -0.46028   0.00028   0.00843   0.62022   0.42493  -0.03535
   D107       1.19018   0.00046  -0.01603   0.25222   0.18079   1.37096
   D108      -3.13037   0.00084  -0.00880   0.35046   0.22423  -2.90614
   D109      -0.76570   0.00034  -0.02915   0.46153   0.21927  -0.54643
   D110      -1.40237  -0.00020  -0.03102  -0.32723  -0.24420  -1.64657
   D111       0.56027   0.00018  -0.02379  -0.22898  -0.20075   0.35951
   D112       2.92494  -0.00032  -0.04414  -0.11791  -0.20571   2.71922
   D113      -0.80624   0.00078   0.01174   0.22577   0.29560  -0.51064
   D114       1.83356   0.00068   0.04623  -1.07954  -0.62461   1.20895
   D115       2.51416  -0.00008   0.21170  -3.34452  -2.05627   0.45789
   D116      -0.21991   0.00082   0.18322  -2.26167  -1.40144  -1.62135
   D117       2.78574  -0.00062  -0.06759   1.59075   0.94962  -2.54783
   D118       0.88630  -0.00046  -0.07568   1.69236   1.11960   2.00590
   D119      -1.43021   0.00058  -0.07179   1.80409   1.16399  -0.26623
   D120      -0.84415  -0.00087  -0.03214   0.32876   0.16267  -0.68148
   D121      -2.74359  -0.00071  -0.04024   0.43036   0.33264  -2.41095
   D122       1.22308   0.00033  -0.03634   0.54209   0.37704   1.60011
   D123       3.08170   0.00005   0.00468   0.15429   0.09952  -3.10196
   D124       1.03237   0.00007   0.00541   0.15971   0.09755   1.12991
   D125      -1.09848   0.00017   0.00568   0.17770   0.09401  -1.00447
   D126      -1.08762  -0.00008   0.00434   0.15190   0.11827  -0.96935
   D127      -3.13696  -0.00006   0.00508   0.15732   0.11629  -3.02067
   D128       1.01538   0.00004   0.00535   0.17531   0.11276   1.12814
   D129       0.98700   0.00002   0.00501   0.14721   0.13946   1.12646
   D130      -1.06234   0.00004   0.00575   0.15263   0.13749  -0.92485
   D131       3.09000   0.00014   0.00602   0.17062   0.13395  -3.05924
   D132      -1.08902   0.00000   0.01218  -0.49600  -0.29025  -1.37927
   D133       3.12140   0.00007   0.01264  -0.47221  -0.28046   2.84094
   D134       1.03901  -0.00007   0.01060  -0.38495  -0.22952   0.80948
   D135       1.03597   0.00006   0.01241  -0.47112  -0.30665   0.72932
   D136      -1.03679   0.00014   0.01287  -0.44732  -0.29687  -1.33366
   D137      -3.11918   0.00000   0.01084  -0.36006  -0.24593   2.91807
   D138       3.05173   0.00010   0.01294  -0.54146  -0.34975   2.70198
   D139       0.97897   0.00018   0.01341  -0.51766  -0.33996   0.63900
   D140      -1.10343   0.00004   0.01137  -0.43040  -0.28903  -1.39246
   D141       1.27544   0.00001   0.00577  -0.82300  -0.48893   0.78651
   D142      -1.79066  -0.00043   0.00317  -0.62938  -0.34723  -2.13789
   D143      -2.88736   0.00018   0.00482  -0.75992  -0.50251   2.89331
   D144       0.32972  -0.00025   0.00221  -0.56629  -0.36081  -0.03109
   D145      -0.81888   0.00006   0.00380  -0.74258  -0.48477  -1.30364
   D146       2.39821  -0.00038   0.00119  -0.54896  -0.34307   2.05514
   D147      -2.81683  -0.00222  -0.05770  -3.18552  -1.95908   1.50728
   D148       0.24838  -0.00180  -0.05498  -3.38092  -2.10607  -1.85769
   D149       2.85410  -0.00001   0.00787  -0.42808  -0.27347   2.58063
   D150      -0.06796   0.00028   0.00191   0.46322   0.30371   0.23575
   D151      -0.21169  -0.00036   0.00504  -0.23156  -0.13457  -0.34626
   D152      -3.13374  -0.00007  -0.00092   0.65974   0.44260  -2.69114
   D153       1.66772  -0.00037   0.06079   3.52826   2.60306  -2.01240
   D154      -2.75698  -0.00105   0.06998   3.21029   2.38292  -0.37406
   D155      -0.38010  -0.00155   0.07067   3.17698   2.33972   1.95962
         Item               Value     Threshold  Converged?
 Maximum Force            0.010211     0.000450     NO 
 RMS     Force            0.000812     0.000300     NO 
 Maximum Displacement     2.678903     0.001800     NO 
 RMS     Displacement     0.679614     0.001200     NO 
 Predicted change in Energy=-6.654672D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.248940   -0.041074    1.124234
      2          6           0       -4.478223    1.078132    0.056631
      3          6           0       -4.486758    0.636562   -1.443647
      4          6           0       -3.262638   -0.205481   -1.816513
      5          8           0       -2.290316    0.541080   -2.322101
      6          8           0       -3.235297   -1.467923   -1.714262
      7          6           0       -2.008031    4.535368    2.126201
      8          6           0       -1.115930    4.512602    0.843501
      9          6           0       -0.465297    3.189262    0.545809
     10          6           0       -0.498928    2.320520   -0.535456
     11          7           0        0.309067    2.521644    1.499483
     12          6           0        0.616680    1.267736    1.036007
     13          7           0        0.074153    1.089455   -0.175598
     14          6           0        5.744194    1.968804    0.817322
     15          6           0        5.767400    0.430701    0.395426
     16          6           0        4.498607   -0.063725   -0.276194
     17          6           0        3.286263   -0.659349    0.196675
     18          7           0        4.247014    0.256431   -1.596549
     19          6           0        2.940325    0.007190   -1.871799
     20          7           0        2.296140   -0.518449   -0.810683
     21          1           0       -5.058068   -0.801871    1.090090
     22          1           0       -4.217787    0.395392    2.139306
     23          1           0       -3.307147   -0.568088    0.948938
     24          1           0       -5.469698    1.540742    0.233195
     25          1           0       -3.729091    1.883837    0.166944
     26          1           0       -5.376789    0.035656   -1.664492
     27          1           0       -4.505873    1.556075   -2.056870
     28          1           0       -2.988642    4.106482    1.901585
     29          1           0       -2.174042    5.549694    2.508602
     30          1           0       -1.595180    3.983068    2.984967
     31          1           0       -1.710763    4.778748   -0.032301
     32          1           0       -0.339015    5.282831    0.929725
     33          1           0       -1.007480    2.430945   -1.478747
     34          1           0        0.605839    2.907892    2.387836
     35          1           0        1.161477    0.528490    1.597393
     36          1           0        5.373999    2.567624   -0.012639
     37          1           0        5.055659    2.085209    1.681767
     38          1           0        6.733688    2.281883    1.102562
     39          1           0        5.949560   -0.200786    1.272138
     40          1           0        6.629845    0.314580   -0.275925
     41          1           0        3.047748   -1.016398    1.185782
     42          1           0        4.883070    0.747492   -2.214227
     43          1           0        2.467864    0.281009   -2.802784
     44          8           0       -0.332822   -0.720472   -2.929001
     45          1           0       -0.749464   -1.549271   -3.275206
     46          1           0       -1.392085    0.089582   -2.596597
     47          6           0       -1.939185   -2.400783    3.014613
     48          1           0       -2.300520   -2.345431    1.980735
     49          1           0       -2.254987   -3.345243    3.423678
     50          1           0       -2.390899   -1.577500    3.587338
     51          6           0       -0.330408   -2.160149    3.108606
     52          1           0       -0.030908   -2.268954    4.158607
     53          1           0       -0.025105   -1.136662    2.798262
     54          6           0        0.560322   -3.125271    2.284199
     55          1           0        0.632476   -4.064985    2.851401
     56          1           0        1.581789   -2.715320    2.157057
     57          6           0       -0.005628   -3.261727    0.883172
     58          8           0       -0.398040   -2.225094    0.211832
     59          7           0       -0.320657   -4.488012    0.467634
     60          1           0       -1.093058   -4.554337   -0.164443
     61          1           0       -0.349180   -5.175436    1.208851
     62         30           0        0.277053   -0.708369   -1.077234
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1665170      0.1172346      0.0976735
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2989.0368336453 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19888 LenP2D=   74949.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.78D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.996955   -0.039753   -0.016722   -0.064961 Ang=  -8.94 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.39974550     A.U. after   15 cycles
            NFock= 15  Conv=0.83D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19888 LenP2D=   74949.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.007298068    0.002386688    0.001685898
      3        6           0.001167296   -0.002966132    0.005061601
      4        6          -0.032000189   -0.005369200   -0.006349387
      5        8           0.007777972    0.027710970    0.002006428
      6        8           0.009840791    0.009878841    0.002005600
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.007094120    0.003243322    0.001439240
      9        6           0.004426544   -0.001015776    0.000407709
     10        6          -0.021578970   -0.001178532   -0.002983326
     11        7           0.000985598   -0.006727801    0.008657084
     12        6          -0.006989748    0.006340239    0.006502521
     13        7           0.010260789    0.015760719    0.001423365
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.001137160    0.002129050    0.003079565
     16        6          -0.016462261   -0.003639403    0.023071412
     17        6           0.024104052    0.021365827   -0.012366537
     18        7          -0.004566876    0.011595587   -0.004298648
     19        6          -0.011777927    0.003172256   -0.013973449
     20        7           0.031239579   -0.021451612    0.003133329
     21        1           0.006935083    0.005590644    0.000427472
     22        1          -0.001089876   -0.001679493   -0.004322449
     23        1           0.001743258   -0.000659448   -0.000386324
     24        1           0.005139586   -0.001484082    0.002869077
     25        1          -0.002215201   -0.003783000    0.002392285
     26        1          -0.000496463    0.000686586    0.001934695
     27        1          -0.001428579   -0.007337858    0.002164586
     28        1          -0.001974527   -0.001467717    0.001086750
     29        1           0.002496498    0.001177200   -0.006344919
     30        1           0.003098474   -0.003346426   -0.003829139
     31        1          -0.002090406    0.003146716   -0.000980391
     32        1           0.001257336    0.001936491    0.000556825
     33        1          -0.002376585    0.000538909    0.000406229
     34        1          -0.002495478   -0.000411502    0.000060020
     35        1           0.000967001    0.001919076    0.000628359
     36        1           0.002068838    0.005289362   -0.003125493
     37        1           0.007901968    0.000612942   -0.006270788
     38        1           0.010836602    0.002335957    0.004313605
     39        1           0.003218116    0.002130836    0.001324712
     40        1          -0.002201519   -0.004656043   -0.000581886
     41        1           0.002224489   -0.002143006    0.000312872
     42        1           0.000248856   -0.002451463    0.000074768
     43        1          -0.001121635   -0.004392030   -0.001622348
     44        8           0.002381138   -0.013861582    0.013443141
     45        1           0.008458353    0.007858544    0.000529414
     46        1           0.002725203   -0.016401373   -0.014632206
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.002593065    0.002531355    0.001410248
     49        1          -0.003379011   -0.010341462    0.010332157
     50        1          -0.003633897   -0.004268307   -0.001655659
     51        6          -0.015676230    0.007914120   -0.004791670
     52        1          -0.000882720    0.001379523    0.000767458
     53        1          -0.016316687   -0.001616078    0.001171271
     54        6           0.009613807    0.001486581   -0.000856963
     55        1           0.003067932   -0.004897785   -0.010144830
     56        1          -0.005574457   -0.000095676    0.007236926
     57        6          -0.012059500    0.035297893   -0.001676436
     58        8           0.024295980   -0.010820897    0.004897114
     59        7          -0.020414580   -0.010383919    0.015614266
     60        1          -0.001264408   -0.005815228   -0.023988790
     61        1           0.005926320   -0.013760139   -0.000674558
     62       30          -0.010280146   -0.011535630   -0.001297675
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.035297893 RMS     0.008759757

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.035847256 RMS     0.007083050
 Search for a local minimum.
 Step number  66 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   66   65
 DE=  8.46D-02 DEPred=-6.65D-02 R=-1.27D+00
 Trust test=-1.27D+00 RLast= 7.06D+00 DXMaxT set to 1.50D+00
 ITU= -1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.96987.
 Iteration  1 RMS(Cart)=  0.29562244 RMS(Int)=  0.29851003
 Iteration  2 RMS(Cart)=  0.20371709 RMS(Int)=  0.24398852
 Iteration  3 RMS(Cart)=  0.09167453 RMS(Int)=  0.20101941
 Iteration  4 RMS(Cart)=  0.04702559 RMS(Int)=  0.16474427
 Iteration  5 RMS(Cart)=  0.04291366 RMS(Int)=  0.13278339
 Iteration  6 RMS(Cart)=  0.03466132 RMS(Int)=  0.10310118
 Iteration  7 RMS(Cart)=  0.03146437 RMS(Int)=  0.07646062
 Iteration  8 RMS(Cart)=  0.03267433 RMS(Int)=  0.05320010
 Iteration  9 RMS(Cart)=  0.03416206 RMS(Int)=  0.03136296
 Iteration 10 RMS(Cart)=  0.04378091 RMS(Int)=  0.01060612
 Iteration 11 RMS(Cart)=  0.06618424 RMS(Int)=  0.00191673
 Iteration 12 RMS(Cart)=  0.00256485 RMS(Int)=  0.00099474
 New curvilinear step failed, DQL= 1.66D-04 SP=-5.40D-02.
 ITry= 1 IFail=1 DXMaxC= 2.64D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.29562244 RMS(Int)=  0.29851003
 Iteration  2 RMS(Cart)=  0.20371709 RMS(Int)=  0.24398852
 Iteration  3 RMS(Cart)=  0.09167453 RMS(Int)=  0.20101941
 Iteration  4 RMS(Cart)=  0.04702559 RMS(Int)=  0.16474427
 Iteration  5 RMS(Cart)=  0.04291366 RMS(Int)=  0.13278339
 Iteration  6 RMS(Cart)=  0.03466132 RMS(Int)=  0.10310118
 Iteration  7 RMS(Cart)=  0.03146437 RMS(Int)=  0.07646062
 Iteration  8 RMS(Cart)=  0.03267433 RMS(Int)=  0.05320010
 Iteration  9 RMS(Cart)=  0.03416206 RMS(Int)=  0.03136296
 Iteration 10 RMS(Cart)=  0.04378091 RMS(Int)=  0.01060612
 Iteration 11 RMS(Cart)=  0.06618424 RMS(Int)=  0.00191673
 Iteration 12 RMS(Cart)=  0.00256485 RMS(Int)=  0.00099474
 New curvilinear step failed, DQL= 1.66D-04 SP=-5.40D-02.
 ITry= 2 IFail=1 DXMaxC= 2.64D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.29562244 RMS(Int)=  0.29851003
 Iteration  2 RMS(Cart)=  0.20371709 RMS(Int)=  0.24398852
 Iteration  3 RMS(Cart)=  0.09167453 RMS(Int)=  0.20101941
 Iteration  4 RMS(Cart)=  0.04702559 RMS(Int)=  0.16474427
 Iteration  5 RMS(Cart)=  0.04291366 RMS(Int)=  0.13278339
 Iteration  6 RMS(Cart)=  0.03466132 RMS(Int)=  0.10310118
 Iteration  7 RMS(Cart)=  0.03146437 RMS(Int)=  0.07646062
 Iteration  8 RMS(Cart)=  0.03267433 RMS(Int)=  0.05320010
 Iteration  9 RMS(Cart)=  0.03416206 RMS(Int)=  0.03136296
 Iteration 10 RMS(Cart)=  0.04378091 RMS(Int)=  0.01060612
 Iteration 11 RMS(Cart)=  0.06618424 RMS(Int)=  0.00191673
 Iteration 12 RMS(Cart)=  0.00256485 RMS(Int)=  0.00099474
 New curvilinear step failed, DQL= 1.66D-04 SP=-5.40D-02.
 ITry= 3 IFail=1 DXMaxC= 2.64D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.29562244 RMS(Int)=  0.29851003
 Iteration  2 RMS(Cart)=  0.20371709 RMS(Int)=  0.24398852
 Iteration  3 RMS(Cart)=  0.09167453 RMS(Int)=  0.20101941
 Iteration  4 RMS(Cart)=  0.04702559 RMS(Int)=  0.16474427
 Iteration  5 RMS(Cart)=  0.04291366 RMS(Int)=  0.13278339
 Iteration  6 RMS(Cart)=  0.03466132 RMS(Int)=  0.10310118
 Iteration  7 RMS(Cart)=  0.03146437 RMS(Int)=  0.07646062
 Iteration  8 RMS(Cart)=  0.03267433 RMS(Int)=  0.05320010
 Iteration  9 RMS(Cart)=  0.03416206 RMS(Int)=  0.03136296
 Iteration 10 RMS(Cart)=  0.04378091 RMS(Int)=  0.01060612
 Iteration 11 RMS(Cart)=  0.06618424 RMS(Int)=  0.00191673
 Iteration 12 RMS(Cart)=  0.00256485 RMS(Int)=  0.00099474
 New curvilinear step failed, DQL= 1.66D-04 SP=-5.40D-02.
 ITry= 4 IFail=1 DXMaxC= 2.64D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.29562244 RMS(Int)=  0.29851003
 Iteration  2 RMS(Cart)=  0.20371709 RMS(Int)=  0.24398852
 Iteration  3 RMS(Cart)=  0.09167453 RMS(Int)=  0.20101941
 Iteration  4 RMS(Cart)=  0.04702559 RMS(Int)=  0.16474427
 Iteration  5 RMS(Cart)=  0.04291366 RMS(Int)=  0.13278339
 Iteration  6 RMS(Cart)=  0.03466132 RMS(Int)=  0.10310118
 Iteration  7 RMS(Cart)=  0.03146437 RMS(Int)=  0.07646062
 Iteration  8 RMS(Cart)=  0.03267433 RMS(Int)=  0.05320010
 Iteration  9 RMS(Cart)=  0.03416206 RMS(Int)=  0.03136296
 Iteration 10 RMS(Cart)=  0.04378091 RMS(Int)=  0.01060612
 Iteration 11 RMS(Cart)=  0.06618424 RMS(Int)=  0.00191673
 Iteration 12 RMS(Cart)=  0.00256485 RMS(Int)=  0.00099474
 New curvilinear step failed, DQL= 1.66D-04 SP=-5.40D-02.
 ITry= 5 IFail=1 DXMaxC= 2.64D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.29562244 RMS(Int)=  0.29851003
 Iteration  2 RMS(Cart)=  0.20371709 RMS(Int)=  0.24398852
 Iteration  3 RMS(Cart)=  0.09167453 RMS(Int)=  0.20101941
 Iteration  4 RMS(Cart)=  0.04702559 RMS(Int)=  0.16474427
 Iteration  5 RMS(Cart)=  0.04291366 RMS(Int)=  0.13278339
 Iteration  6 RMS(Cart)=  0.03466132 RMS(Int)=  0.10310118
 Iteration  7 RMS(Cart)=  0.03146437 RMS(Int)=  0.07646062
 Iteration  8 RMS(Cart)=  0.03267433 RMS(Int)=  0.05320010
 Iteration  9 RMS(Cart)=  0.03416206 RMS(Int)=  0.03136296
 Iteration 10 RMS(Cart)=  0.04378091 RMS(Int)=  0.01060612
 Iteration 11 RMS(Cart)=  0.06618424 RMS(Int)=  0.00191673
 Iteration 12 RMS(Cart)=  0.00256485 RMS(Int)=  0.00099474
 New curvilinear step failed, DQL= 1.66D-04 SP=-5.40D-02.
 ITry= 6 IFail=1 DXMaxC= 2.64D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.29562244 RMS(Int)=  0.29851003
 Iteration  2 RMS(Cart)=  0.20371709 RMS(Int)=  0.24398852
 Iteration  3 RMS(Cart)=  0.09167453 RMS(Int)=  0.20101941
 Iteration  4 RMS(Cart)=  0.04702559 RMS(Int)=  0.16474427
 Iteration  5 RMS(Cart)=  0.04291366 RMS(Int)=  0.13278339
 Iteration  6 RMS(Cart)=  0.03466132 RMS(Int)=  0.10310118
 Iteration  7 RMS(Cart)=  0.03146437 RMS(Int)=  0.07646062
 Iteration  8 RMS(Cart)=  0.03267433 RMS(Int)=  0.05320010
 Iteration  9 RMS(Cart)=  0.03416206 RMS(Int)=  0.03136296
 Iteration 10 RMS(Cart)=  0.04378091 RMS(Int)=  0.01060612
 Iteration 11 RMS(Cart)=  0.06618424 RMS(Int)=  0.00191673
 Iteration 12 RMS(Cart)=  0.00256485 RMS(Int)=  0.00099474
 New curvilinear step failed, DQL= 1.66D-04 SP=-5.40D-02.
 ITry= 7 IFail=1 DXMaxC= 2.64D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.29562244 RMS(Int)=  0.29851003
 Iteration  2 RMS(Cart)=  0.20371709 RMS(Int)=  0.24398852
 Iteration  3 RMS(Cart)=  0.09167453 RMS(Int)=  0.20101941
 Iteration  4 RMS(Cart)=  0.04702559 RMS(Int)=  0.16474427
 Iteration  5 RMS(Cart)=  0.04291366 RMS(Int)=  0.13278339
 Iteration  6 RMS(Cart)=  0.03466132 RMS(Int)=  0.10310118
 Iteration  7 RMS(Cart)=  0.03146437 RMS(Int)=  0.07646062
 Iteration  8 RMS(Cart)=  0.03267433 RMS(Int)=  0.05320010
 Iteration  9 RMS(Cart)=  0.03416206 RMS(Int)=  0.03136296
 Iteration 10 RMS(Cart)=  0.04378091 RMS(Int)=  0.01060612
 Iteration 11 RMS(Cart)=  0.06618424 RMS(Int)=  0.00191673
 Iteration 12 RMS(Cart)=  0.00256485 RMS(Int)=  0.00099474
 New curvilinear step failed, DQL= 1.66D-04 SP=-5.40D-02.
 ITry= 8 IFail=1 DXMaxC= 2.64D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.29562244 RMS(Int)=  0.29851003
 Iteration  2 RMS(Cart)=  0.20371709 RMS(Int)=  0.24398852
 Iteration  3 RMS(Cart)=  0.09167453 RMS(Int)=  0.20101941
 Iteration  4 RMS(Cart)=  0.04702559 RMS(Int)=  0.16474427
 Iteration  5 RMS(Cart)=  0.04291366 RMS(Int)=  0.13278339
 Iteration  6 RMS(Cart)=  0.03466132 RMS(Int)=  0.10310118
 Iteration  7 RMS(Cart)=  0.03146437 RMS(Int)=  0.07646062
 Iteration  8 RMS(Cart)=  0.03267433 RMS(Int)=  0.05320010
 Iteration  9 RMS(Cart)=  0.03416206 RMS(Int)=  0.03136296
 Iteration 10 RMS(Cart)=  0.04378091 RMS(Int)=  0.01060612
 Iteration 11 RMS(Cart)=  0.06618424 RMS(Int)=  0.00191673
 Iteration 12 RMS(Cart)=  0.00256485 RMS(Int)=  0.00099474
 New curvilinear step failed, DQL= 1.66D-04 SP=-5.40D-02.
 ITry= 9 IFail=1 DXMaxC= 2.64D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.29562244 RMS(Int)=  0.29851003
 Iteration  2 RMS(Cart)=  0.20371709 RMS(Int)=  0.24398852
 Iteration  3 RMS(Cart)=  0.09167453 RMS(Int)=  0.20101941
 Iteration  4 RMS(Cart)=  0.04702559 RMS(Int)=  0.16474427
 Iteration  5 RMS(Cart)=  0.04291366 RMS(Int)=  0.13278339
 Iteration  6 RMS(Cart)=  0.03466132 RMS(Int)=  0.10310118
 Iteration  7 RMS(Cart)=  0.03146437 RMS(Int)=  0.07646062
 Iteration  8 RMS(Cart)=  0.03267433 RMS(Int)=  0.05320010
 Iteration  9 RMS(Cart)=  0.03416206 RMS(Int)=  0.03136296
 Iteration 10 RMS(Cart)=  0.04378091 RMS(Int)=  0.01060612
 Iteration 11 RMS(Cart)=  0.06618424 RMS(Int)=  0.00191673
 Iteration 12 RMS(Cart)=  0.00256485 RMS(Int)=  0.00099474
 New curvilinear step failed, DQL= 1.66D-04 SP=-5.40D-02.
 ITry=10 IFail=1 DXMaxC= 2.64D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.22754373 RMS(Int)=  0.29168887 XScale=  4.63067694
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.22613119 RMS(Int)=  0.22747096 XScale=  2.35446979
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.23915459 RMS(Int)=  0.19387633 XScale=  1.60697425
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.29911154 RMS(Int)=  0.20908792 XScale=  1.16959309
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.56519476 RMS(Int)=  0.34975324 XScale=  0.77181210
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.11303895 RMS(Int)=  0.22232520 XScale=  1.07357338
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.14328211 RMS(Int)=  0.24652784 XScale=  0.97373534
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.11462569 RMS(Int)=  0.24064329 XScale=  0.99296525
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.02292514 RMS(Int)=  0.22528125 XScale=  1.05696171
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.02397718 RMS(Int)=  0.22858992 XScale=  1.04018238
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.02514404 RMS(Int)=  0.23228857 XScale=  1.02319541
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.02644405 RMS(Int)=  0.23642091 XScale=  1.00595566
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.02789954 RMS(Int)=  0.24103842 XScale=  0.98841179
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.02343562 RMS(Int)=  0.24026708 XScale=  0.99120404
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00468712 RMS(Int)=  0.23716253 XScale=  1.00299295
 RedQX1 iteration     6 Try  2 RMS(Cart)=  0.00473101 RMS(Int)=  0.23791858 XScale=  1.00002093
 RedQX1 iteration     6 Try  3 RMS(Cart)=  0.00477580 RMS(Int)=  0.23868937 XScale=  0.99703930
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00469938 RMS(Int)=  0.23867693 XScale=  0.99708696
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00093988 RMS(Int)=  0.23806914 XScale=  0.99943366
 RedQX1 iteration     8 Try  2 RMS(Cart)=  0.00094163 RMS(Int)=  0.23822028 XScale=  0.99884602
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00094013 RMS(Int)=  0.23822004 XScale=  0.99884696
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00018803 RMS(Int)=  0.23809928 XScale=  0.99931630
 RedQX1 iteration    10 Try  2 RMS(Cart)=  0.00018810 RMS(Int)=  0.23812943 XScale=  0.99919893
 RedQX1 iteration    10 Try  3 RMS(Cart)=  0.00018817 RMS(Int)=  0.23815961 XScale=  0.99908154
 RedQX1 iteration    10 Try  4 RMS(Cart)=  0.00018824 RMS(Int)=  0.23818982 XScale=  0.99896414
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00018806 RMS(Int)=  0.23818979 XScale=  0.99896425
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00003761 RMS(Int)=  0.23816565 XScale=  0.99905808
 RedQX1 iteration    12 Try  2 RMS(Cart)=  0.00003761 RMS(Int)=  0.23817168 XScale=  0.99903462
 RedQX1 iteration    12 Try  3 RMS(Cart)=  0.00003762 RMS(Int)=  0.23817772 XScale=  0.99901116
 RedQX1 iteration    12 Try  4 RMS(Cart)=  0.00003762 RMS(Int)=  0.23818375 XScale=  0.99898770
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00003761 RMS(Int)=  0.23818375 XScale=  0.99898770
 RedQX1 iteration    14 Try  1 RMS(Cart)=  0.00000752 RMS(Int)=  0.23817892 XScale=  0.99900647
 RedQX1 iteration    14 Try  2 RMS(Cart)=  0.00000752 RMS(Int)=  0.23818013 XScale=  0.99900178
 RedQX1 iteration    14 Try  3 RMS(Cart)=  0.00000752 RMS(Int)=  0.23818134 XScale=  0.99899709
 RedQX1 iteration    15 Try  1 RMS(Cart)=  0.00000752 RMS(Int)=  0.23818134 XScale=  0.99899709
 RedQX1 iteration    16 Try  1 RMS(Cart)=  0.00000150 RMS(Int)=  0.23818037 XScale=  0.99900084
 RedQX1 iteration    16 Try  2 RMS(Cart)=  0.00000150 RMS(Int)=  0.23818061 XScale=  0.99899990
 RedQX1 iteration    17 Try  1 RMS(Cart)=  0.00000150 RMS(Int)=  0.23818061 XScale=  0.99899990
 RedQX1 iteration    18 Try  1 RMS(Cart)=  0.00000030 RMS(Int)=  0.23818042 XScale=  0.99900065
 RedQX1 iteration    18 Try  2 RMS(Cart)=  0.00000030 RMS(Int)=  0.23818047 XScale=  0.99900046
 RedQX1 iteration    18 Try  3 RMS(Cart)=  0.00000030 RMS(Int)=  0.23818052 XScale=  0.99900028
 RedQX1 iteration    18 Try  4 RMS(Cart)=  0.00000030 RMS(Int)=  0.23818056 XScale=  0.99900009
 RedQX1 iteration    18 Try  5 RMS(Cart)=  0.00000030 RMS(Int)=  0.23818061 XScale=  0.99899990
 RedQX1 iteration    19 Try  1 RMS(Cart)=  0.00000030 RMS(Int)=  0.23818061 XScale=  0.99899990
 RedQX1 iteration    20 Try  1 RMS(Cart)=  0.00000006 RMS(Int)=  0.23818057 XScale=  0.99900005
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00421777 RMS(Int)=  0.00508696 XScale=  4.59407479
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00408667 RMS(Int)=  0.00402032 XScale=  2.31520111
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00404441 RMS(Int)=  0.00313828 XScale=  1.55475906
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00436016 RMS(Int)=  0.00260679 XScale=  1.17389747
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00647468 RMS(Int)=  0.00261910 XScale=  0.94490796
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00129494 RMS(Int)=  0.00252985 XScale=  1.12216862
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00149996 RMS(Int)=  0.00245894 XScale=  1.07601878
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00183023 RMS(Int)=  0.00238123 XScale=  1.03539566
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00245545 RMS(Int)=  0.00227275 XScale=  1.00060496
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00421337 RMS(Int)=  0.00214740 XScale=  0.96930874
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00084267 RMS(Int)=  0.00220887 XScale=  0.99631193
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00016853 RMS(Int)=  0.00225856 XScale=  0.99983170
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00017310 RMS(Int)=  0.00224382 XScale=  0.99908401
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00017801 RMS(Int)=  0.00222849 XScale=  0.99836255
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00016377 RMS(Int)=  0.00222969 XScale=  0.99842217
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00003275 RMS(Int)=  0.00224094 XScale=  0.99895516
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00000655 RMS(Int)=  0.00224324 XScale=  0.99905838
 RedQX1 iteration     7 Try  2 RMS(Cart)=  0.00000656 RMS(Int)=  0.00224266 XScale=  0.99903279
 RedQX1 iteration     7 Try  3 RMS(Cart)=  0.00000656 RMS(Int)=  0.00224208 XScale=  0.99900724
 RedQX1 iteration     7 Try  4 RMS(Cart)=  0.00000657 RMS(Int)=  0.00224150 XScale=  0.99898172
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00000654 RMS(Int)=  0.00224150 XScale=  0.99898184
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000131 RMS(Int)=  0.00224196 XScale=  0.99900216
 RedQX1 iteration     9 Try  2 RMS(Cart)=  0.00000131 RMS(Int)=  0.00224185 XScale=  0.99899709
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00000131 RMS(Int)=  0.00224185 XScale=  0.99899709
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00000026 RMS(Int)=  0.00224194 XScale=  0.99900115
 RedQX1 iteration    11 Try  2 RMS(Cart)=  0.00000026 RMS(Int)=  0.00224192 XScale=  0.99900014
 RedQX1 iteration    11 Try  3 RMS(Cart)=  0.00000026 RMS(Int)=  0.00224190 XScale=  0.99899912
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00000026 RMS(Int)=  0.00224190 XScale=  0.99899912
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00000005 RMS(Int)=  0.00224191 XScale=  0.99899993
 RedQX1 iteration    14 Try  1 RMS(Cart)=  0.00000001 RMS(Int)=  0.00224192 XScale=  0.99900010
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41442   0.00321   0.00000   0.00000   0.00101  -8.41341
    Y1        1.14104  -0.00315   0.00000   0.00000   0.00022   1.14127
    Z1        1.49738   0.00619   0.00000   0.00000  -0.00069   1.49669
    X7       -2.79383  -0.00056   0.00000   0.00000   0.00154  -2.79229
    Y7        8.99105   0.00495   0.00000   0.00000   0.00187   8.99292
    Z7        3.25692  -0.00053   0.00000   0.00000  -0.00024   3.25668
   X14       10.67112   0.03078   0.00000   0.00000   0.00215  10.67328
   Y14        1.10937   0.01906   0.00000   0.00000   0.00176   1.11113
   Z14        4.16562  -0.00188   0.00000   0.00000  -0.00092   4.16469
   X47       -5.76902  -0.03585   0.00000   0.00000  -0.00470  -5.77372
   Y47       -3.52311  -0.01540   0.00000   0.00000  -0.00385  -3.52697
   Z47        6.28745   0.00149   0.00000   0.00000   0.00185   6.28930
    R1        2.95485  -0.01262  -0.03112   0.00000   0.17042   3.12527
    R2        2.09978  -0.00884  -0.02544   0.00000   0.10710   2.20688
    R3        2.08885  -0.00453  -0.01414   0.00000   0.05368   2.14252
    R4        2.06616   0.00172   0.00744   0.00000   0.07471   2.14087
    R5        2.95541  -0.00176  -0.00937   0.00000   0.13514   3.09055
    R6        2.09428  -0.00516  -0.01831   0.00000   0.00394   2.09821
    R7        2.08943  -0.00363  -0.01395   0.00000   0.11536   2.20479
    R8        2.89476  -0.00373  -0.02356   0.00000   0.04675   2.94151
    R9        2.07183  -0.00042  -0.00264   0.00000   0.20594   2.27777
   R10        2.08891  -0.00710  -0.01740   0.00000   0.21170   2.30060
   R11        2.50585   0.02035   0.03837   0.00000   0.08503   2.59089
   R12        2.39404  -0.00837  -0.00709   0.00000   0.07113   2.46517
   R13        1.96932   0.02420   0.12842   0.00000   0.14272   2.11204
   R14        5.54902   0.00307   1.36660   0.00000   1.29313   6.84215
   R15        2.95286  -0.01082  -0.02912   0.00000   0.20297   3.15584
   R16        2.06663   0.00179   0.00580   0.00000   0.50268   2.56931
   R17        2.07237  -0.00022  -0.00182   0.00000   0.16100   2.23338
   R18        2.08124  -0.00151  -0.00493   0.00000   0.50082   2.58206
   R19        2.84287  -0.00310  -0.00348   0.00000   0.00610   2.84897
   R20        2.06291   0.00232   0.00669   0.00000   0.25288   2.31579
   R21        2.07378   0.00218   0.00356   0.00000   0.23185   2.30564
   R22        2.62187  -0.00137  -0.00333   0.00000   0.04966   2.67154
   R23        2.64214   0.00584   0.00890   0.00000   0.22840   2.87054
   R24        2.65467  -0.00013   0.00064   0.00000   0.18411   2.83878
   R25        2.03584   0.00033   0.00449   0.00000   0.17098   2.20682
   R26        2.59225  -0.00543  -0.00722   0.00000   0.00418   2.59642
   R27        1.91454  -0.00067  -0.00219   0.00000   0.06574   1.98028
   R28        2.53118   0.00723   0.00693   0.00000   0.16218   2.69336
   R29        2.03393  -0.00066   0.00228   0.00000   0.17337   2.20730
   R30        3.82000   0.01647   0.11349   0.00000   0.09651   3.91651
   R31        3.01427  -0.01256  -0.07376   0.00000  -0.09491   2.91936
   R32        2.05665   0.00514   0.01672   0.00000   0.08506   2.14171
   R33        2.09997  -0.00930  -0.02659   0.00000   0.03836   2.13834
   R34        2.03396   0.01187   0.03576   0.00000   0.09915   2.13312
   R35        2.86925  -0.00836  -0.02593   0.00000  -0.01404   2.85521
   R36        2.07059  -0.00018   0.00002   0.00000   0.02404   2.09463
   R37        2.07699   0.00000  -0.00129   0.00000   0.02186   2.09885
   R38        2.70446  -0.03129  -0.08398   0.00000  -0.11593   2.58852
   R39        2.61106   0.01487   0.04471   0.00000   0.06433   2.67539
   R40        2.68246  -0.00518  -0.02612   0.00000  -0.03652   2.64594
   R41        2.03767  -0.00038   0.00034   0.00000   0.00720   2.04487
   R42        2.56705   0.00414   0.01798   0.00000   0.05513   2.62218
   R43        1.91529  -0.00048  -0.00103   0.00000   0.00399   1.91927
   R44        2.54744  -0.00427  -0.00852   0.00000  -0.00828   2.53917
   R45        2.03962   0.00088  -0.00132   0.00000   0.00857   2.04819
   R46        3.86532   0.01443   0.06517   0.00000   0.08363   3.94895
   R47        1.87107  -0.01201  -0.03054   0.00000   0.24614   2.11721
   R48        2.59706   0.01098  -0.02467   0.00000   0.10733   2.70439
   R49        3.68430  -0.00267  -0.04468   0.00000   0.02606   3.71036
   R50        2.07227  -0.00183  -0.00676   0.00000   0.70824   2.78052
   R51        2.03448   0.01367   0.04106   0.00000   0.66065   2.69513
   R52        2.07857  -0.00317  -0.00503   0.00000   0.60569   2.68427
   R53        3.07910  -0.03241  -0.15689   0.00000   0.79921   3.87830
   R54        2.07357   0.00067  -0.00158   0.00000   0.54504   2.61861
   R55        2.10181  -0.00996  -0.02417   0.00000   0.57403   2.67583
   R56        2.93030   0.01140   0.01820   0.00000   0.67372   3.60401
   R57        2.07869  -0.00300  -0.00580   0.00000   1.02936   3.10805
   R58        2.09378  -0.00532  -0.02288   0.00000   0.61682   2.71059
   R59        2.86703   0.00428  -0.00120   0.00000   1.04513   3.91217
   R60        2.44885  -0.01616  -0.01571   0.00000   1.61985   4.06870
   R61        2.51816   0.03491   0.01855   0.00000   1.62385   4.14200
   R62        3.97198  -0.00468  -0.22766   0.00000  -0.19166   3.78031
   R63        1.89022   0.01904   0.07363   0.00000   1.20089   3.09111
   R64        1.91112   0.00530   0.00212   0.00000   0.91113   2.82225
    A1        1.94156  -0.00119  -0.00496   0.00000  -0.01309   1.92847
    A2        1.92676  -0.00058   0.00587   0.00000  -0.01202   1.91474
    A3        1.94105  -0.00049  -0.00453   0.00000   0.05091   1.99196
    A4        1.89557   0.00023  -0.00909   0.00000   0.04237   1.93794
    A5        1.86741   0.00114   0.01887   0.00000  -0.00837   1.85904
    A6        1.88944   0.00101  -0.00605   0.00000  -0.06016   1.82928
    A7        2.04169  -0.00597  -0.04484   0.00000  -0.03290   2.00879
    A8        1.89778   0.00111   0.01336   0.00000   0.02749   1.92526
    A9        1.93276  -0.00096  -0.01344   0.00000  -0.00626   1.92650
   A10        1.83984   0.00373   0.03107   0.00000  -0.03035   1.80949
   A11        1.88089   0.00355   0.01675   0.00000   0.04930   1.93019
   A12        1.86092  -0.00092   0.00183   0.00000  -0.00659   1.85433
   A13        1.96529  -0.00025   0.00658   0.00000  -0.07211   1.89318
   A14        1.93095  -0.00063  -0.01017   0.00000   0.03425   1.96520
   A15        1.87276   0.00157   0.02267   0.00000   0.03286   1.90563
   A16        1.87383   0.00139   0.01065   0.00000   0.00118   1.87500
   A17        1.91351  -0.00196  -0.02126   0.00000   0.01401   1.92751
   A18        1.90724  -0.00017  -0.00958   0.00000  -0.00991   1.89733
   A19        1.94903   0.01056   0.04530   0.00000   0.04396   1.99299
   A20        2.14763  -0.00099  -0.01037   0.00000  -0.02599   2.12164
   A21        2.18460  -0.00931  -0.03353   0.00000  -0.01609   2.16851
   A22        2.08119  -0.01197  -0.02173   0.00000  -0.01893   2.06225
   A23        1.57377   0.01339  -0.10507   0.00000  -0.01939   1.55438
   A24        1.91517   0.00403   0.02670   0.00000   0.07148   1.98665
   A25        1.96724  -0.00738  -0.04123   0.00000  -0.23936   1.72788
   A26        2.00287  -0.00645  -0.04409   0.00000  -0.01209   1.99078
   A27        1.87403   0.00185   0.00957   0.00000   0.07392   1.94796
   A28        1.87508   0.00091   0.01047   0.00000   0.00953   1.88461
   A29        1.82212   0.00782   0.04255   0.00000   0.10084   1.92295
   A30        2.00663  -0.01139  -0.03491   0.00000  -0.17722   1.82942
   A31        1.92190   0.00108  -0.00521   0.00000   0.01451   1.93641
   A32        1.90653   0.00253   0.00387   0.00000   0.10053   2.00706
   A33        1.86645   0.00527   0.01753   0.00000   0.05338   1.91983
   A34        1.90367   0.00466   0.01903   0.00000   0.02021   1.92389
   A35        1.85218  -0.00141   0.00236   0.00000  -0.00427   1.84791
   A36        2.33856  -0.00418  -0.03353   0.00000  -0.07498   2.26358
   A37        2.12303   0.00017   0.02119   0.00000  -0.00184   2.12119
   A38        1.81936   0.00395   0.01443   0.00000   0.07852   1.89788
   A39        1.91685  -0.00223  -0.00794   0.00000  -0.11596   1.80089
   A40        2.25188   0.00092   0.00306   0.00000   0.02948   2.28136
   A41        2.10214   0.00242   0.01680   0.00000   0.09554   2.19768
   A42        1.90733  -0.00226  -0.00588   0.00000  -0.00103   1.90630
   A43        2.18741   0.00094   0.00018   0.00000   0.03974   2.22715
   A44        2.18837   0.00129   0.00532   0.00000  -0.03946   2.14891
   A45        1.91395   0.00086   0.00093   0.00000  -0.05104   1.86291
   A46        2.17136  -0.00212  -0.00442   0.00000  -0.01314   2.15822
   A47        2.19618   0.00146   0.00512   0.00000   0.06536   2.26153
   A48        1.85491   0.00121   0.01044   0.00000   0.09912   1.95403
   A49        2.35473  -0.00746  -0.13002   0.00000  -0.10546   2.24927
   A50        2.07280   0.00630   0.11683   0.00000   0.00433   2.07713
   A51        1.91113   0.00410   0.03899   0.00000   0.01267   1.92380
   A52        1.89207   0.00559   0.04227   0.00000   0.02499   1.91706
   A53        1.91474  -0.00123   0.00761   0.00000   0.00576   1.92050
   A54        1.90163  -0.00339  -0.01343   0.00000   0.00371   1.90535
   A55        1.93345  -0.00277  -0.05240   0.00000  -0.03871   1.89474
   A56        1.91027  -0.00213  -0.02470   0.00000  -0.00822   1.90205
   A57        2.00297  -0.01107  -0.03276   0.00000  -0.05888   1.94408
   A58        1.92466  -0.00004  -0.01680   0.00000  -0.02872   1.89594
   A59        1.84923   0.00750   0.06363   0.00000   0.07201   1.92124
   A60        1.88092   0.00661   0.01049   0.00000   0.02358   1.90450
   A61        1.92957  -0.00025  -0.00683   0.00000   0.00947   1.93904
   A62        1.87276  -0.00249  -0.01775   0.00000  -0.01636   1.85640
   A63        2.34237  -0.00397  -0.03514   0.00000  -0.09641   2.24595
   A64        2.09370   0.00654   0.05431   0.00000   0.11539   2.20910
   A65        1.83167  -0.00258  -0.00544   0.00000  -0.00619   1.82548
   A66        1.89134   0.00704   0.02509   0.00000   0.03865   1.92999
   A67        2.25014  -0.00561  -0.00601   0.00000  -0.01073   2.23941
   A68        2.12886  -0.00078  -0.00671   0.00000  -0.01512   2.11374
   A69        1.90315   0.00187   0.00139   0.00000  -0.00330   1.89984
   A70        2.18997  -0.00090  -0.00248   0.00000   0.00353   2.19350
   A71        2.17618  -0.00023   0.01442   0.00000   0.01365   2.18983
   A72        1.95165  -0.01290  -0.03503   0.00000  -0.05430   1.89735
   A73        2.15232   0.00783   0.02046   0.00000   0.03656   2.18888
   A74        2.17573   0.00519   0.01792   0.00000   0.02104   2.19678
   A75        1.83796   0.00718   0.02261   0.00000   0.03379   1.87175
   A76        2.45245   0.00033  -0.25373   0.00000  -0.32259   2.12986
   A77        1.98814  -0.00764   0.13062   0.00000   0.21991   2.20805
   A78        1.82722  -0.00416   0.16129   0.00000   0.18832   2.01555
   A79        2.05887  -0.00539   0.19702   0.00000   0.02837   2.08725
   A80        1.57851   0.01363   0.34399   0.00000   0.44641   2.02492
   A81        1.71850  -0.00008  -0.61777   0.00000  -0.54470   1.17380
   A82        2.95922   0.00765   0.06235   0.00000  -0.06772   2.89151
   A83        1.88163   0.00576   0.00615   0.00000  -0.12528   1.75635
   A84        1.89421  -0.00201  -0.01354   0.00000  -0.13684   1.75738
   A85        1.95225  -0.00216   0.00309   0.00000   0.37012   2.32237
   A86        1.91592  -0.00140  -0.04182   0.00000   0.30512   2.22103
   A87        1.97933  -0.00832  -0.03920   0.00000  -0.22222   1.75710
   A88        1.83890   0.00814   0.08396   0.00000  -0.11544   1.72346
   A89        1.88604   0.00050   0.02820   0.00000   0.36948   2.25552
   A90        1.97233  -0.00669  -0.05353   0.00000  -0.21785   1.75447
   A91        2.03149  -0.00595  -0.04269   0.00000  -0.08386   1.94763
   A92        1.85806   0.00014   0.00993   0.00000  -0.11608   1.74198
   A93        1.86527   0.00164   0.01007   0.00000  -0.21744   1.64783
   A94        1.84078   0.01120   0.05361   0.00000   0.31268   2.15346
   A95        1.87051   0.00264   0.04342   0.00000   0.44896   2.31947
   A96        1.93938  -0.00235  -0.02604   0.00000  -0.35447   1.58491
   A97        1.90992   0.00716   0.01443   0.00000  -0.20407   1.70585
   A98        1.89102  -0.00076  -0.00129   0.00000  -0.07567   1.81535
   A99        2.00843  -0.00920  -0.07782   0.00000  -0.12924   1.87919
   A100       1.84545   0.00229   0.04595   0.00000   0.36043   2.20588
   A101       2.11696   0.00268  -0.02072   0.00000  -0.18995   1.92701
   A102       2.04758   0.00555   0.03368   0.00000   0.08221   2.12979
   A103       2.09788  -0.00693   0.00476   0.00000   0.12165   2.21953
   A104       2.49428   0.02041   0.35817   0.00000  -0.53011   1.96417
   A105       2.02709   0.00630   0.06696   0.00000   0.03080   2.05789
   A106       1.98629   0.01612   0.10804   0.00000   0.14517   2.13145
   A107       1.97827  -0.00110   0.08782   0.00000   0.10908   2.08735
   A108       1.52916   0.00717   0.19098   0.00000   0.25814   1.78730
   A109       1.97987   0.00006  -0.13835   0.00000  -0.12774   1.85214
   A110       1.91345   0.00306  -0.03980   0.00000  -0.19324   1.72020
   A111       2.01876  -0.01027   0.03094   0.00000   0.03084   2.04960
   A112       1.87982   0.01139   0.03448   0.00000  -0.07236   1.80746
   A113       2.06866  -0.00693  -0.04163   0.00000   0.11247   2.18113
    D1       -1.08046  -0.00102   0.15088   0.00000   0.18849  -0.89197
    D2        0.99970   0.00070   0.17103   0.00000   0.14781   1.14751
    D3        3.03886  -0.00030   0.17340   0.00000   0.15262  -3.09171
    D4        3.09698  -0.00014   0.16168   0.00000   0.15191  -3.03430
    D5       -1.10604   0.00159   0.18183   0.00000   0.11123  -0.99481
    D6        0.93312   0.00059   0.18420   0.00000   0.11603   1.04915
    D7        0.99930  -0.00070   0.16837   0.00000   0.20308   1.20238
    D8        3.07946   0.00102   0.18852   0.00000   0.16240  -3.04132
    D9       -1.16456   0.00002   0.19089   0.00000   0.16721  -0.99736
   D10       -0.88846   0.00009  -0.14744   0.00000  -0.13654  -1.02500
   D11        1.20845   0.00125  -0.13655   0.00000  -0.16075   1.04770
   D12       -2.99553   0.00163  -0.14033   0.00000  -0.13085  -3.12638
   D13       -2.99937  -0.00043  -0.15906   0.00000  -0.12977  -3.12914
   D14       -0.90246   0.00073  -0.14816   0.00000  -0.15398  -1.05644
   D15        1.17675   0.00112  -0.15195   0.00000  -0.12408   1.05266
   D16        1.30154  -0.00270  -0.18443   0.00000  -0.12871   1.17284
   D17       -2.88473  -0.00154  -0.17353   0.00000  -0.15292  -3.03764
   D18       -0.80552  -0.00115  -0.17732   0.00000  -0.12302  -0.92854
   D19       -1.64180   0.00364   0.44185   0.00000   0.37743  -1.26436
   D20        1.56331  -0.00025   0.34905   0.00000   0.30456   1.86786
   D21        2.51184   0.00364   0.44305   0.00000   0.37817   2.89001
   D22       -0.56624  -0.00025   0.35025   0.00000   0.30530  -0.26094
   D23        0.44175   0.00412   0.46007   0.00000   0.38162   0.82337
   D24       -2.63633   0.00023   0.36727   0.00000   0.30874  -2.32759
   D25        3.11765  -0.00236   0.01398   0.00000   0.04578  -3.11976
   D26       -0.08907   0.00201   0.10860   0.00000   0.12055   0.03149
   D27        2.92999   0.00379   0.03925   0.00000   0.04760   2.97760
   D28       -0.13938  -0.00141  -0.06475   0.00000  -0.03495  -0.17433
   D29        0.20653   0.00395  -1.26742   0.00000  -1.16706  -0.96053
   D30        0.63335   0.01067   0.42839   0.00000   0.22257   0.85592
   D31       -1.40557   0.00086   0.38937   0.00000   0.29085  -1.11472
   D32        0.70376   0.00056   0.38425   0.00000   0.25305   0.95680
   D33        2.73129   0.00093   0.38636   0.00000   0.32187   3.05316
   D34        2.79007   0.00056   0.38655   0.00000   0.30972   3.09979
   D35       -1.38378   0.00026   0.38142   0.00000   0.27191  -1.11187
   D36        0.64375   0.00063   0.38353   0.00000   0.34074   0.98449
   D37        0.70729   0.00060   0.39168   0.00000   0.35136   1.05865
   D38        2.81662   0.00029   0.38655   0.00000   0.31356   3.13018
   D39       -1.43904   0.00067   0.38866   0.00000   0.38239  -1.05665
   D40        2.12243  -0.00045   0.14310   0.00000   0.07540   2.19783
   D41       -0.93509   0.00048   0.07666   0.00000   0.03059  -0.90451
   D42       -0.01697   0.00173   0.15977   0.00000   0.13211   0.11515
   D43       -3.07450   0.00266   0.09332   0.00000   0.08730  -2.98719
   D44       -2.01290  -0.00164   0.13774   0.00000   0.09675  -1.91616
   D45        1.21276  -0.00071   0.07130   0.00000   0.05193   1.26469
   D46       -2.92524  -0.00789  -0.19967   0.00000  -0.11467  -3.03992
   D47        0.04600  -0.00013  -0.02756   0.00000  -0.02887   0.01713
   D48        0.14253  -0.00877  -0.14120   0.00000  -0.07618   0.06635
   D49        3.11377  -0.00102   0.03091   0.00000   0.00962   3.12339
   D50        2.99263   0.00430   0.13163   0.00000   0.06919   3.06182
   D51       -0.16134   0.00197   0.17402   0.00000   0.12443  -0.03691
   D52       -0.08660   0.00530   0.08276   0.00000   0.03872  -0.04788
   D53        3.04262   0.00298   0.12514   0.00000   0.09395   3.13657
   D54       -0.14761   0.00923   0.14929   0.00000   0.07991  -0.06770
   D55        3.03757   0.00757   0.19158   0.00000   0.11798  -3.12764
   D56       -3.13583   0.00236  -0.00572   0.00000   0.00566  -3.13017
   D57        0.04934   0.00070   0.03657   0.00000   0.04373   0.09307
   D58       -0.00232   0.00000   0.00744   0.00000   0.00612   0.00380
   D59       -3.08437  -0.00349  -0.05610   0.00000  -0.02164  -3.10602
   D60       -3.13153   0.00232  -0.03509   0.00000  -0.04681   3.10485
   D61        0.06960  -0.00116  -0.09863   0.00000  -0.07457  -0.00497
   D62        0.08996  -0.00537  -0.09414   0.00000  -0.05024   0.03972
   D63       -3.08683  -0.00441  -0.14286   0.00000  -0.08771   3.10864
   D64       -3.11222  -0.00197  -0.02943   0.00000  -0.02397  -3.13619
   D65       -0.00583  -0.00101  -0.07815   0.00000  -0.06144  -0.06727
   D66        2.14465  -0.00601   0.30928   0.00000   0.32555   2.47020
   D67        0.10212   0.00198   0.22836   0.00000   0.20940   0.31152
   D68       -2.25432   0.00892   0.41160   0.00000   0.29163  -1.96269
   D69       -0.94922  -0.00768   0.36263   0.00000   0.36443  -0.58479
   D70       -2.99175   0.00030   0.28170   0.00000   0.24828  -2.74347
   D71        0.93500   0.00725   0.46494   0.00000   0.33051   1.26551
   D72       -0.82280  -0.00057  -0.20588   0.00000  -0.18624  -1.00904
   D73       -2.95063  -0.00124  -0.18454   0.00000  -0.15656  -3.10719
   D74        1.31135  -0.00241  -0.18991   0.00000  -0.16149   1.14986
   D75        1.24983   0.00098  -0.17108   0.00000  -0.15877   1.09106
   D76       -0.87800   0.00031  -0.14974   0.00000  -0.12909  -1.00709
   D77       -2.89921  -0.00086  -0.15511   0.00000  -0.13402  -3.03323
   D78       -2.94819   0.00103  -0.17061   0.00000  -0.15000  -3.09819
   D79        1.20717   0.00036  -0.14927   0.00000  -0.12032   1.08685
   D80       -0.81404  -0.00081  -0.15464   0.00000  -0.12525  -0.93929
   D81       -1.58549   0.00089  -0.17805   0.00000  -0.12126  -1.70675
   D82        1.33669   0.00069  -0.02659   0.00000   0.00759   1.34427
   D83        0.56593  -0.00173  -0.21365   0.00000  -0.17958   0.38635
   D84       -2.79508  -0.00192  -0.06219   0.00000  -0.05073  -2.84582
   D85        2.60765  -0.00100  -0.23264   0.00000  -0.17996   2.42768
   D86       -0.75337  -0.00119  -0.08118   0.00000  -0.05111  -0.80448
   D87        2.81693   0.00507   0.24803   0.00000   0.22508   3.04201
   D88       -0.15301   0.00059   0.06743   0.00000   0.06308  -0.08993
   D89       -0.12822   0.00435   0.11057   0.00000   0.10377  -0.02445
   D90       -3.09816  -0.00013  -0.07002   0.00000  -0.05823   3.12680
   D91       -2.87604  -0.00327  -0.20166   0.00000  -0.17810  -3.05414
   D92        0.09350   0.00128  -0.01754   0.00000  -0.00956   0.08394
   D93        0.10335  -0.00394  -0.09136   0.00000  -0.08893   0.01443
   D94        3.07289   0.00062   0.09276   0.00000   0.07961  -3.13068
   D95        0.10494  -0.00200  -0.08798   0.00000  -0.07902   0.02592
   D96       -2.91910   0.00009   0.26574   0.00000   0.18235  -2.73675
   D97        3.08923   0.00146   0.07754   0.00000   0.06943  -3.12452
   D98        0.06519   0.00355   0.43126   0.00000   0.33080   0.39599
   D99       -0.04112   0.00266   0.03929   0.00000   0.04213   0.00101
   D100       3.01457   0.00424   0.11576   0.00000   0.10859   3.12316
   D101      -3.01233  -0.00177  -0.14325   0.00000  -0.12474  -3.13708
   D102       0.04335  -0.00019  -0.06677   0.00000  -0.05828  -0.01493
   D103      -0.04096   0.00073   0.03180   0.00000   0.02507  -0.01589
   D104       3.01897  -0.00041  -0.33443   0.00000  -0.29409   2.72488
   D105      -3.09527  -0.00101  -0.04591   0.00000  -0.04265  -3.13792
   D106      -0.03535  -0.00215  -0.41213   0.00000  -0.36181  -0.39716
   D107       1.37096  -0.00104  -0.17534   0.00000  -0.14557   1.22540
   D108      -2.90614   0.00086  -0.21747   0.00000  -0.13140  -3.03754
   D109      -0.54643  -0.00739  -0.21266   0.00000  -0.01037  -0.55680
   D110      -1.64657   0.00050   0.23684   0.00000   0.18549  -1.46108
   D111       0.35951   0.00240   0.19470   0.00000   0.19966   0.55917
   D112       2.71922  -0.00585   0.19952   0.00000   0.32069   3.03991
   D113      -0.51064  -0.00357  -0.28670   0.00000  -0.29249  -0.80313
   D114       1.20895   0.00831   0.60580   0.00000   0.53689   1.74584
   D115       0.45789   0.00195   1.99433   0.00000   1.67944   2.13733
   D116      -1.62135   0.00408   1.35922   0.00000   1.18809  -0.43326
   D117      -2.54783   0.00172  -0.92101   0.00000  -0.77353   2.96183
   D118       2.00590  -0.00178  -1.08587   0.00000  -1.02853   0.97737
   D119      -0.26623  -0.00070  -1.12892   0.00000  -1.08238  -1.34861
   D120      -0.68148   0.00364  -0.15777   0.00000  -0.09396  -0.77545
   D121      -2.41095   0.00014  -0.32262   0.00000  -0.34896  -2.75990
   D122       1.60011   0.00121  -0.36568   0.00000  -0.40281   1.19730
   D123      -3.10196  -0.00033  -0.09652   0.00000  -0.08395   3.09728
   D124       1.12991   0.00313  -0.09461   0.00000   0.01178   1.14169
   D125      -1.00447  -0.00178  -0.09118   0.00000  -0.16616  -1.17063
   D126      -0.96935  -0.00058  -0.11471   0.00000  -0.19781  -1.16717
   D127      -3.02067   0.00287  -0.11279   0.00000  -0.10209  -3.12275
   D128       1.12814  -0.00203  -0.10936   0.00000  -0.28003   0.84811
   D129       1.12646  -0.00166  -0.13526   0.00000  -0.01223   1.11423
   D130      -0.92485   0.00180  -0.13334   0.00000   0.08349  -0.84136
   D131      -3.05924  -0.00310  -0.12991   0.00000  -0.09445   3.12950
   D132      -1.37927   0.00287   0.28150   0.00000  -0.01004  -1.38931
   D133       2.84094   0.00351   0.27201   0.00000   0.13133   2.97227
   D134       0.80948  -0.00225   0.22261   0.00000  -0.05235   0.75713
   D135       0.72932   0.00089   0.29742   0.00000   0.24559   0.97491
   D136      -1.33366   0.00153   0.28792   0.00000   0.38696  -0.94669
   D137       2.91807  -0.00422   0.23852   0.00000   0.20328   3.12135
   D138       2.70198   0.00676   0.33921   0.00000   0.10207   2.80405
   D139       0.63900   0.00740   0.32972   0.00000   0.24345   0.88245
   D140      -1.39246   0.00165   0.28032   0.00000   0.05977  -1.33269
   D141       0.78651   0.00759   0.47420   0.00000  -0.00725   0.77927
   D142      -2.13789   0.00175   0.33677   0.00000  -0.10721  -2.24510
   D143       2.89331   0.01009   0.48737   0.00000   0.32658  -3.06329
   D144      -0.03109   0.00425   0.34994   0.00000   0.22662   0.19553
   D145      -1.30364   0.00531   0.47016   0.00000   0.39402  -0.90963
   D146       2.05514  -0.00053   0.33273   0.00000   0.29405   2.34919
   D147       1.50728   0.00976   1.90006   0.00000   1.17345   2.68073
   D148      -1.85769   0.01734   2.04262   0.00000   1.27207  -0.58562
   D149       2.58063   0.01684   0.26523   0.00000   0.32562   2.90625
   D150       0.23575  -0.00636  -0.29456   0.00000  -0.34835  -0.11260
   D151      -0.34626   0.00983   0.13052   0.00000   0.24892  -0.09734
   D152      -2.69114  -0.01338  -0.42927   0.00000  -0.42505  -3.11619
   D153      -2.01240  -0.00248  -2.52464   0.00000  -2.09273   2.17805
   D154      -0.37406   0.01089  -2.31113   0.00000  -1.89749  -2.27155
   D155       1.95962   0.00098  -2.26924   0.00000  -1.81680   0.14282
         Item               Value     Threshold  Converged?
 Maximum Force            0.034911     0.000450     NO 
 RMS     Force            0.006546     0.000300     NO 
 Maximum Displacement     6.459505     0.001800     NO 
 RMS     Displacement     1.171579     0.001200     NO 
 Predicted change in Energy=-3.690066D+00
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.926553    1.075482    1.339350
      2          6           0       -4.504151    1.734190   -0.063366
      3          6           0       -4.841618    0.657919   -1.247613
      4          6           0       -3.542241   -0.131382   -1.581624
      5          8           0       -2.601918    0.597169   -2.263352
      6          8           0       -3.386999   -1.375224   -1.220368
      7          6           0       -0.644782    5.031222    2.088250
      8          6           0       -0.468480    4.861048    0.436328
      9          6           0        0.106287    3.479787    0.250175
     10          6           0       -0.358478    2.408226   -0.546280
     11          7           0        1.343379    3.025586    1.005648
     12          6           0        1.584205    1.702265    0.725267
     13          7           0        0.565339    1.282183   -0.178513
     14          6           0        6.257939    0.567819    1.175764
     15          6           0        5.936185   -0.889030    0.774946
     16          6           0        4.758494   -0.953403   -0.169384
     17          6           0        3.444975   -1.216219    0.116826
     18          7           0        4.768321   -0.649238   -1.552045
     19          6           0        3.469970   -0.721481   -2.036291
     20          7           0        2.650549   -1.054223   -1.024718
     21          1           0       -4.623839    0.212174    1.703109
     22          1           0       -3.831659    1.882513    2.130009
     23          1           0       -2.887077    0.633923    1.250034
     24          1           0       -5.476963    2.237346    0.119114
     25          1           0       -3.777923    2.559649   -0.453819
     26          1           0       -5.677687   -0.145619   -0.918722
     27          1           0       -5.240095    1.256126   -2.230208
     28          1           0       -1.534284    4.162297    2.638089
     29          1           0       -1.046566    6.142288    2.117826
     30          1           0        0.525806    4.934630    2.786358
     31          1           0       -1.551654    4.944180   -0.130761
     32          1           0        0.250473    5.692155   -0.093755
     33          1           0       -1.280585    2.332896   -1.258879
     34          1           0        1.925390    3.584373    1.674345
     35          1           0        2.456536    1.088117    1.200877
     36          1           0        6.470574    1.190273    0.252829
     37          1           0        5.380264    1.015863    1.731975
     38          1           0        7.167542    0.593270    1.843715
     39          1           0        5.698043   -1.464222    1.692041
     40          1           0        6.833085   -1.368711    0.328798
     41          1           0        3.009446   -1.503136    1.064944
     42          1           0        5.589702   -0.413258   -2.100826
     43          1           0        3.168791   -0.522210   -3.058211
     44          8           0       -0.415957   -0.634529   -2.581297
     45          1           0       -0.395431   -1.530169   -3.254094
     46          1           0       -1.650810    0.088344   -2.555966
     47          6           0       -2.286824   -1.632154    3.452579
     48          1           0       -2.260146   -0.415603    2.625374
     49          1           0       -3.613008   -2.092488    3.200828
     50          1           0       -1.768566   -1.130222    4.676163
     51          6           0       -1.249475   -3.401367    3.376646
     52          1           0       -1.306097   -4.488032    4.234637
     53          1           0        0.061993   -2.944260    3.652558
     54          6           0       -1.703053   -4.414862    1.826045
     55          1           0       -2.976243   -5.388889    1.458182
     56          1           0       -0.629239   -5.329885    2.085113
     57          6           0       -1.687892   -2.858214    0.461324
     58          8           0        0.039853   -1.609959    0.765344
     59          7           0       -3.367714   -2.486536   -0.896717
     60          1           0       -3.409236   -1.056446   -1.689674
     61          1           0       -4.530372   -3.418702   -0.995426
     62         30           0        0.602129   -0.659390   -0.902614
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1605719      0.1020019      0.0839663
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2852.8319241049 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19356 LenP2D=   71561.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.43D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Lowest energy guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997906   -0.041032    0.000057    0.049990 Ang=  -7.42 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.993021   -0.003398    0.009274    0.117528 Ang= -13.55 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did     8 forward-backward iterations
 EnCoef did     2 forward-backward iterations
 EnCoef did    11 forward-backward iterations
 EnCoef did     4 forward-backward iterations
 Restarting incremental Fock formation.
 SCF Done:  E(RB3LYP) =  -1344.29461911     A.U. after   26 cycles
            NFock= 26  Conv=0.47D-08     -V/T= 1.9712
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19356 LenP2D=   71561.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.011717632   -0.002819760    0.007850719
      3        6          -0.015219786   -0.011691601   -0.009857811
      4        6          -0.129365758    0.506962981   -0.021483530
      5        8           0.000488224   -0.032278625    0.022670639
      6        8          -0.149029241   -0.782189532    1.730670482
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.006052820    0.011401438   -0.002883037
      9        6           0.021415183   -0.015386018   -0.001373619
     10        6           0.036740476   -0.009060429    0.047758796
     11        7          -0.025246155    0.014579996   -0.018083195
     12        6          -0.036976031   -0.011791505   -0.035970097
     13        7           0.020663460    0.015655009    0.005310495
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.004429061   -0.007857913   -0.002341804
     16        6           0.010307476   -0.001062494   -0.003614642
     17        6          -0.017173258   -0.002734593    0.005149559
     18        7          -0.001335620    0.000474958   -0.000734016
     19        6           0.007594246    0.000773821    0.011857315
     20        7           0.000622341    0.002555516   -0.009306340
     21        1           0.020426059    0.031692996   -0.008958357
     22        1          -0.005319300   -0.017272613   -0.014790410
     23        1          -0.018181539    0.007365995   -0.010877804
     24        1           0.007214573   -0.002098604    0.005426310
     25        1          -0.021035254   -0.030898106    0.008852943
     26        1           0.031969426    0.039389484   -0.008162115
     27        1           0.014593592   -0.026099115    0.049848188
     28        1           0.060600403    0.055135614   -0.032403677
     29        1           0.012013690   -0.039834718    0.023441753
     30        1          -0.067099409    0.000572006   -0.055847675
     31        1           0.046621995    0.000558539    0.038080150
     32        1          -0.036807542   -0.031914944    0.029279344
     33        1           0.037063643    0.002446480    0.036634330
     34        1          -0.017447277   -0.010996932   -0.021417546
     35        1          -0.037224542    0.018261142   -0.031958327
     36        1          -0.006123328   -0.007251421    0.019325419
     37        1           0.019026060   -0.005210079   -0.006846628
     38        1          -0.014545341    0.000444676   -0.013753047
     39        1           0.001232795    0.001605289   -0.008522194
     40        1          -0.006674474    0.003331433    0.001248719
     41        1          -0.000059543   -0.000999260   -0.002798677
     42        1          -0.001953988   -0.001286970    0.000982673
     43        1           0.002231054   -0.000025479    0.003921111
     44        8          -0.010951527   -0.063027031   -0.050806452
     45        1          -0.012050994    0.073659465    0.044208749
     46        1           0.023700397   -0.010244089    0.007297369
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.011330987   -0.081447691    0.049721438
     49        1           0.071371477    0.037426993    0.039933696
     50        1          -0.034306828   -0.040141281   -0.072450636
     51        6           0.017816653   -0.006709379    0.014589759
     52        1          -0.009753421    0.071383269   -0.043869463
     53        1          -0.068705838   -0.038237639   -0.044006330
     54        6           0.043695272   -0.010404321    0.012638720
     55        1           0.054143836    0.061475771    0.033180969
     56        1          -0.057055724    0.045100113   -0.043708769
     57        6           0.041765394    0.004429193    0.056640976
     58        8          -0.048395779   -0.050113032   -0.022170216
     59        7          -0.004336066   -0.394645955    0.121578586
     60        1           0.233580541    0.647607766   -1.880961288
     61        1           0.038962781    0.068980034    0.016520597
     62       30          -0.009305661   -0.007936149    0.013800314
 -------------------------------------------------------------------
 Cartesian Forces:  Max     1.880961288 RMS     0.210366416

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     4.464920535 RMS     0.552143027
 Search for a local minimum.
 Step number  67 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   67   65
 ITU=  0 -1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Maximum step size (   1.500) exceeded in Quadratic search.
    -- Step size scaled by   0.379
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.07366437 RMS(Int)=  0.00094259
 Iteration  2 RMS(Cart)=  0.00314222 RMS(Int)=  0.00004388
 Iteration  3 RMS(Cart)=  0.00000210 RMS(Int)=  0.00004387
 Iteration  4 RMS(Cart)=  0.00000196 RMS(Int)=  0.00004387
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004387
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41341   0.15086   0.00000   0.00000   0.00000  -8.41341
    Y1        1.14127   0.17331   0.00000   0.00000   0.00000   1.14127
    Z1        1.49669   0.89518   0.00000   0.00000   0.00000   1.49669
    X7       -2.79229   0.27530   0.00000   0.00000   0.00000  -2.79229
    Y7        8.99292  -0.48706   0.00000   0.00000   0.00000   8.99292
    Z7        3.25668  -0.39990   0.00000   0.00000   0.00000   3.25668
   X14       10.67328   0.39561   0.00000   0.00000   0.00000  10.67328
   Y14        1.11113   0.45370   0.00000   0.00000   0.00000   1.11113
   Z14        4.16469   0.06627   0.00000   0.00000   0.00000   4.16469
   X47       -5.77372  -0.78616   0.00000   0.00000   0.00000  -5.77372
   Y47       -3.52697  -0.17035   0.00000   0.00000   0.00000  -3.52697
   Z47        6.28930  -0.58309   0.00000   0.00000   0.00000   6.28930
    R1        3.12527  -0.84117   0.00000  -0.00981  -0.00976   3.11551
    R2        2.20688  -0.03848   0.00000  -0.00044  -0.00041   2.20647
    R3        2.14252  -0.02243   0.00000  -0.00026  -0.00032   2.14220
    R4        2.14087  -0.02051   0.00000  -0.00024  -0.00023   2.14064
    R5        3.09055  -0.77522   0.00000  -0.00921  -0.00914   3.08140
    R6        2.09821  -0.00745   0.00000  -0.00009  -0.00009   2.09813
    R7        2.20479  -0.03802   0.00000  -0.00044  -0.00044   2.20435
    R8        2.94151  -0.02095   0.00000  -0.00049  -0.00047   2.94103
    R9        2.27777  -0.05094   0.00000  -0.00059  -0.00059   2.27719
   R10        2.30060  -0.05805   0.00000  -0.00067  -0.00067   2.29994
   R11        2.59089   0.34351   0.00000   0.00398   0.00392   2.59481
   R12        2.46517   1.08224   0.00000   0.01245   0.01245   2.47762
   R13        2.11204  -0.10620   0.00000  -0.00131  -0.00134   2.11071
   R14        6.84215   0.59200   0.00000   0.00659   0.00665   6.84880
   R15        3.15584   0.47201   0.00000   0.00565   0.00559   3.16143
   R16        2.56931  -0.08808   0.00000  -0.00101  -0.00108   2.56823
   R17        2.23338  -0.04352   0.00000  -0.00050  -0.00043   2.23295
   R18        2.58206  -0.08729   0.00000  -0.00100  -0.00097   2.58109
   R19        2.84897   0.54823   0.00000   0.00669   0.00661   2.85559
   R20        2.31579  -0.06013   0.00000  -0.00069  -0.00069   2.31510
   R21        2.30564  -0.05600   0.00000  -0.00064  -0.00064   2.30499
   R22        2.67154   0.36312   0.00000   0.00439   0.00431   2.67584
   R23        2.87054  -0.07654   0.00000  -0.00084  -0.00083   2.86971
   R24        2.83878   0.21790   0.00000   0.00267   0.00263   2.84141
   R25        2.20682  -0.05189   0.00000  -0.00060  -0.00060   2.20622
   R26        2.59642   0.13822   0.00000   0.00174   0.00174   2.59816
   R27        1.98028  -0.02852   0.00000  -0.00033  -0.00033   1.97995
   R28        2.69336   0.01549   0.00000   0.00024   0.00022   2.69358
   R29        2.20730  -0.05194   0.00000  -0.00060  -0.00060   2.20670
   R30        3.91651   0.59707   0.00000   0.00726   0.00717   3.92369
   R31        2.91936  -0.51688   0.00000  -0.00618  -0.00615   2.91321
   R32        2.14171  -0.02117   0.00000  -0.00024  -0.00025   2.14147
   R33        2.13834  -0.02064   0.00000  -0.00024  -0.00024   2.13810
   R34        2.13312  -0.01986   0.00000  -0.00023  -0.00024   2.13287
   R35        2.85521  -0.38212   0.00000  -0.00461  -0.00460   2.85062
   R36        2.09463  -0.00816   0.00000  -0.00009  -0.00009   2.09454
   R37        2.09885  -0.00754   0.00000  -0.00009  -0.00009   2.09876
   R38        2.58852  -0.55823   0.00000  -0.00669  -0.00668   2.58185
   R39        2.67539   0.08439   0.00000   0.00100   0.00101   2.67640
   R40        2.64594  -0.36181   0.00000  -0.00435  -0.00434   2.64160
   R41        2.04487  -0.00205   0.00000  -0.00002  -0.00002   2.04484
   R42        2.62218   0.12413   0.00000   0.00146   0.00147   2.62365
   R43        1.91927  -0.00243   0.00000  -0.00003  -0.00003   1.91924
   R44        2.53917  -0.00889   0.00000  -0.00011  -0.00011   2.53906
   R45        2.04819  -0.00417   0.00000  -0.00005  -0.00005   2.04814
   R46        3.94895  -0.33132   0.00000  -0.00400  -0.00399   3.94496
   R47        2.11721  -0.50590   0.00000  -0.00568  -0.00571   2.11150
   R48        2.70439  -0.17823   0.00000  -0.00212  -0.00214   2.70225
   R49        3.71036  -0.60099   0.00000  -0.00672  -0.00677   3.70359
   R50        2.78052  -0.09371   0.00000  -0.00108  -0.00111   2.77940
   R51        2.69513  -0.08848   0.00000  -0.00102  -0.00102   2.69411
   R52        2.68427  -0.08815   0.00000  -0.00101  -0.00100   2.68327
   R53        3.87830  -0.43974   0.00000  -0.00515  -0.00511   3.87320
   R54        2.61861  -0.08094   0.00000  -0.00093  -0.00093   2.61768
   R55        2.67583  -0.08800   0.00000  -0.00101  -0.00101   2.67482
   R56        3.60401   0.55647   0.00000   0.00658   0.00656   3.61058
   R57        3.10805  -0.08756   0.00000  -0.00101  -0.00101   3.10704
   R58        2.71059  -0.08325   0.00000  -0.00096  -0.00096   2.70964
   R59        3.91217   0.16135   0.00000   0.00195   0.00192   3.91408
   R60        4.06870  -0.92753   0.00000  -0.01085  -0.01086   4.05784
   R61        4.14200   1.13738   0.00000   0.01308   0.01308   4.15508
   R62        3.78031  -1.58746   0.00000  -0.01818  -0.01821   3.76210
   R63        3.09111   1.57649   0.00000   0.01812   0.01812   3.10923
   R64        2.82225  -0.07671   0.00000  -0.00088  -0.00088   2.82137
    A1        1.92847   0.00154   0.00000   0.00002  -0.00001   1.92845
    A2        1.91474  -0.00080   0.00000  -0.00001   0.00001   1.91475
    A3        1.99196  -0.01197   0.00000  -0.00014  -0.00016   1.99180
    A4        1.93794  -0.00235   0.00000  -0.00003  -0.00001   1.93794
    A5        1.85904   0.00590   0.00000   0.00007   0.00004   1.85909
    A6        1.82928   0.00798   0.00000   0.00009   0.00013   1.82941
    A7        2.00879  -0.97210   0.00000  -0.01175  -0.01159   1.99719
    A8        1.92526   0.24713   0.00000   0.00306   0.00303   1.92829
    A9        1.92650   0.29965   0.00000   0.00355   0.00350   1.93000
   A10        1.80949   0.29539   0.00000   0.00357   0.00353   1.81302
   A11        1.93019   0.32481   0.00000   0.00393   0.00389   1.93408
   A12        1.85433  -0.14041   0.00000  -0.00170  -0.00169   1.85263
   A13        1.89318   0.01945   0.00000  -0.00059  -0.00054   1.89265
   A14        1.96520   0.03524   0.00000   0.00060   0.00062   1.96582
   A15        1.90563  -0.04754   0.00000  -0.00032  -0.00037   1.90526
   A16        1.87500  -0.01330   0.00000   0.00003   0.00001   1.87501
   A17        1.92751   0.00311   0.00000   0.00036   0.00035   1.92786
   A18        1.89733   0.00380   0.00000  -0.00007  -0.00006   1.89727
   A19        1.99299  -0.37168   0.00000  -0.00431  -0.00433   1.98866
   A20        2.12164   0.22045   0.00000   0.00238   0.00245   2.12409
   A21        2.16851   0.15309   0.00000   0.00195   0.00190   2.17040
   A22        2.06225  -0.19351   0.00000  -0.00228  -0.00232   2.05994
   A23        1.55438  -0.58773   0.00000  -0.00689  -0.00689   1.54749
   A24        1.98665  -0.00810   0.00000  -0.00009  -0.00004   1.98661
   A25        1.72788   0.03251   0.00000   0.00037   0.00036   1.72824
   A26        1.99078  -0.00299   0.00000  -0.00003  -0.00003   1.99075
   A27        1.94796  -0.01066   0.00000  -0.00012  -0.00013   1.94783
   A28        1.88461   0.00183   0.00000   0.00002   0.00004   1.88465
   A29        1.92295  -0.01207   0.00000  -0.00014  -0.00020   1.92275
   A30        1.82942   0.95331   0.00000   0.01168   0.01152   1.84094
   A31        1.93641  -0.22628   0.00000  -0.00275  -0.00275   1.93366
   A32        2.00706  -0.28436   0.00000  -0.00350  -0.00340   2.00366
   A33        1.91983  -0.29426   0.00000  -0.00361  -0.00356   1.91627
   A34        1.92389  -0.32472   0.00000  -0.00398  -0.00393   1.91995
   A35        1.84791   0.14320   0.00000   0.00175   0.00172   1.84963
   A36        2.26358   0.07743   0.00000   0.00085   0.00080   2.26438
   A37        2.12119   0.13724   0.00000   0.00177   0.00179   2.12299
   A38        1.89788  -0.21312   0.00000  -0.00260  -0.00258   1.89530
   A39        1.80089   0.22339   0.00000   0.00274   0.00272   1.80361
   A40        2.28136  -0.11435   0.00000  -0.00140  -0.00139   2.27996
   A41        2.19768  -0.11421   0.00000  -0.00139  -0.00139   2.19629
   A42        1.90630   0.07823   0.00000   0.00096   0.00095   1.90725
   A43        2.22715  -0.04859   0.00000  -0.00059  -0.00059   2.22657
   A44        2.14891  -0.03058   0.00000  -0.00038  -0.00038   2.14854
   A45        1.86291   0.19617   0.00000   0.00234   0.00231   1.86522
   A46        2.15822  -0.09400   0.00000  -0.00112  -0.00111   2.15711
   A47        2.26153  -0.10370   0.00000  -0.00124  -0.00122   2.26031
   A48        1.95403  -0.28866   0.00000  -0.00348  -0.00345   1.95059
   A49        2.24927   0.45633   0.00000   0.00532   0.00520   2.25446
   A50        2.07713  -0.15700   0.00000  -0.00172  -0.00163   2.07550
   A51        1.92380   0.00469   0.00000   0.00005   0.00004   1.92385
   A52        1.91706   0.00317   0.00000   0.00004   0.00003   1.91708
   A53        1.92050   0.00218   0.00000   0.00003   0.00002   1.92052
   A54        1.90535  -0.00390   0.00000  -0.00004  -0.00004   1.90530
   A55        1.89474  -0.00330   0.00000  -0.00004  -0.00003   1.89472
   A56        1.90205  -0.00304   0.00000  -0.00003  -0.00002   1.90202
   A57        1.94408  -0.39863   0.00000  -0.00486  -0.00484   1.93925
   A58        1.89594  -0.01559   0.00000  -0.00016  -0.00017   1.89577
   A59        1.92124   0.24156   0.00000   0.00292   0.00291   1.92415
   A60        1.90450   0.11689   0.00000   0.00143   0.00142   1.90592
   A61        1.93904   0.12133   0.00000   0.00148   0.00148   1.94052
   A62        1.85640  -0.05182   0.00000  -0.00063  -0.00063   1.85576
   A63        2.24595  -0.60862   0.00000  -0.00728  -0.00727   2.23868
   A64        2.20910   0.55081   0.00000   0.00656   0.00656   2.21566
   A65        1.82548   0.05913   0.00000   0.00073   0.00072   1.82620
   A66        1.92999   0.12664   0.00000   0.00149   0.00149   1.93148
   A67        2.23941  -0.05995   0.00000  -0.00070  -0.00071   2.23870
   A68        2.11374  -0.06492   0.00000  -0.00076  -0.00076   2.11298
   A69        1.89984  -0.10385   0.00000  -0.00125  -0.00125   1.89860
   A70        2.19350   0.05198   0.00000   0.00063   0.00062   2.19413
   A71        2.18983   0.05224   0.00000   0.00063   0.00063   2.19046
   A72        1.89735  -0.18855   0.00000  -0.00226  -0.00226   1.89509
   A73        2.18888   0.09330   0.00000   0.00112   0.00112   2.19000
   A74        2.19678   0.09507   0.00000   0.00114   0.00114   2.19792
   A75        1.87175   0.10961   0.00000   0.00133   0.00133   1.87308
   A76        2.12986  -0.55242   0.00000  -0.00661  -0.00662   2.12324
   A77        2.20805   0.52860   0.00000   0.00629   0.00630   2.21435
   A78        2.01555  -0.06797   0.00000  -0.00095  -0.00092   2.01463
   A79        2.08725  -1.39526   0.00000  -0.01620  -0.01615   2.07110
   A80        2.02492   0.85375   0.00000   0.01022   0.01004   2.03496
   A81        1.17380  -0.31318   0.00000  -0.00338  -0.00355   1.17025
   A82        2.89151   0.34502   0.00000   0.00398   0.00391   2.89542
   A83        1.75635   0.01261   0.00000   0.00015   0.00016   1.75651
   A84        1.75738   0.01010   0.00000   0.00012   0.00012   1.75750
   A85        2.32237  -0.04955   0.00000  -0.00057  -0.00056   2.32181
   A86        2.22103  -0.02013   0.00000  -0.00023  -0.00024   2.22079
   A87        1.75710   0.01663   0.00000   0.00019   0.00018   1.75729
   A88        1.72346   0.01631   0.00000   0.00019   0.00017   1.72363
   A89        2.25552  -0.20272   0.00000  -0.00241  -0.00238   2.25314
   A90        1.75447  -0.85710   0.00000  -0.01007  -0.01004   1.74443
   A91        1.94763   1.81981   0.00000   0.02144   0.02140   1.96903
   A92        1.74198   0.41203   0.00000   0.00485   0.00479   1.74677
   A93        1.64783  -0.82586   0.00000  -0.00973  -0.00973   1.63810
   A94        2.15346  -0.57733   0.00000  -0.00680  -0.00675   2.14671
   A95        2.31947   0.70323   0.00000   0.00819   0.00825   2.32773
   A96        1.58491  -1.29337   0.00000  -0.01523  -0.01515   1.56975
   A97        1.70585   0.97603   0.00000   0.01162   0.01147   1.71732
   A98        1.81535   0.46142   0.00000   0.00545   0.00546   1.82081
   A99        1.87919  -0.86237   0.00000  -0.01018  -0.01019   1.86900
   A100       2.20588   0.14446   0.00000   0.00166   0.00172   2.20760
   A101       1.92701  -0.40820   0.00000  -0.00487  -0.00491   1.92210
   A102       2.12979   1.52080   0.00000   0.01761   0.01763   2.14742
   A103       2.21953  -1.08738   0.00000  -0.01246  -0.01244   2.20709
   A104       1.96417  -4.46492   0.00000  -0.05000  -0.05006   1.91411
   A105       2.05789   1.33627   0.00000   0.01536   0.01532   2.07321
   A106       2.13145  -0.57031   0.00000  -0.00656  -0.00660   2.12485
   A107       2.08735  -0.60382   0.00000  -0.00694  -0.00699   2.08036
   A108       1.78730   0.12643   0.00000   0.00180   0.00181   1.78911
   A109       1.85214   1.07901   0.00000   0.01243   0.01232   1.86445
   A110       1.72020  -0.28013   0.00000  -0.00342  -0.00344   1.71676
   A111       2.04960   0.53781   0.00000   0.00582   0.00582   2.05541
   A112       1.80746   0.54795   0.00000   0.00579   0.00581   1.81327
   A113       2.18113  -1.79283   0.00000  -0.01987  -0.01989   2.16124
    D1       -0.89197  -0.00147   0.00000  -0.00005  -0.00002  -0.89200
    D2        1.14751  -0.08041   0.00000  -0.00096  -0.00091   1.14660
    D3       -3.09171   0.07887   0.00000   0.00097   0.00098  -3.09073
    D4       -3.03430   0.00100   0.00000  -0.00002  -0.00002  -3.03431
    D5       -0.99481  -0.07794   0.00000  -0.00093  -0.00090  -0.99571
    D6        1.04915   0.08134   0.00000   0.00100   0.00099   1.05015
    D7        1.20238  -0.00096   0.00000  -0.00004  -0.00009   1.20229
    D8       -3.04132  -0.07991   0.00000  -0.00095  -0.00097  -3.04229
    D9       -0.99736   0.07937   0.00000   0.00098   0.00092  -0.99644
   D10       -1.02500   0.01884   0.00000   0.00043   0.00042  -1.02458
   D11        1.04770   0.03659   0.00000   0.00044   0.00046   1.04816
   D12       -3.12638   0.03152   0.00000   0.00053   0.00053  -3.12585
   D13       -3.12914   0.05337   0.00000   0.00076   0.00074  -3.12840
   D14       -1.05644   0.07112   0.00000   0.00077   0.00078  -1.05566
   D15        1.05266   0.06605   0.00000   0.00086   0.00086   1.05352
   D16        1.17284  -0.07661   0.00000  -0.00081  -0.00082   1.17202
   D17       -3.03764  -0.05886   0.00000  -0.00080  -0.00078  -3.03843
   D18       -0.92854  -0.06393   0.00000  -0.00071  -0.00070  -0.92925
   D19       -1.26436  -0.03119   0.00000  -0.00033  -0.00027  -1.26463
   D20        1.86786   0.18016   0.00000   0.00197   0.00202   1.86988
   D21        2.89001  -0.07699   0.00000  -0.00073  -0.00071   2.88931
   D22       -0.26094   0.13437   0.00000   0.00157   0.00158  -0.25937
   D23        0.82337  -0.07541   0.00000  -0.00087  -0.00084   0.82253
   D24       -2.32759   0.13594   0.00000   0.00143   0.00145  -2.32615
   D25       -3.11976   0.88402   0.00000   0.01001   0.01000  -3.10976
   D26        0.03149   0.66586   0.00000   0.00764   0.00765   0.03913
   D27        2.97760  -1.10825   0.00000  -0.01260  -0.01254   2.96505
   D28       -0.17433  -0.87782   0.00000  -0.01010  -0.01005  -0.18438
   D29       -0.96053   1.29578   0.00000   0.01476   0.01488  -0.94564
   D30        0.85592   1.31120   0.00000   0.01501   0.01502   0.87094
   D31       -1.11472   0.00668   0.00000   0.00007   0.00007  -1.11466
   D32        0.95680   0.09593   0.00000   0.00118   0.00113   0.95793
   D33        3.05316  -0.09088   0.00000  -0.00111  -0.00112   3.05205
   D34        3.09979   0.00343   0.00000   0.00003   0.00002   3.09981
   D35       -1.11187   0.09269   0.00000   0.00114   0.00108  -1.11079
   D36        0.98449  -0.09413   0.00000  -0.00115  -0.00116   0.98333
   D37        1.05865  -0.00016   0.00000  -0.00001   0.00006   1.05871
   D38        3.13018   0.08909   0.00000   0.00110   0.00112   3.13129
   D39       -1.05665  -0.09773   0.00000  -0.00119  -0.00113  -1.05777
   D40        2.19783   0.05824   0.00000   0.00077   0.00068   2.19852
   D41       -0.90451   0.00540   0.00000   0.00008   0.00002  -0.90449
   D42        0.11515  -0.06512   0.00000  -0.00077  -0.00078   0.11437
   D43       -2.98719  -0.11796   0.00000  -0.00146  -0.00144  -2.98863
   D44       -1.91616   0.12597   0.00000   0.00158   0.00153  -1.91463
   D45        1.26469   0.07313   0.00000   0.00089   0.00087   1.26556
   D46       -3.03992  -0.00042   0.00000  -0.00016  -0.00008  -3.04000
   D47        0.01713  -0.06897   0.00000  -0.00084  -0.00084   0.01629
   D48        0.06635   0.05266   0.00000   0.00053   0.00058   0.06693
   D49        3.12339  -0.01589   0.00000  -0.00015  -0.00017   3.12322
   D50        3.06182   0.01013   0.00000   0.00024   0.00019   3.06201
   D51       -0.03691   0.03499   0.00000   0.00047   0.00044  -0.03647
   D52       -0.04788  -0.03715   0.00000  -0.00038  -0.00040  -0.04828
   D53        3.13657  -0.01229   0.00000  -0.00015  -0.00015   3.13643
   D54       -0.06770  -0.04340   0.00000  -0.00042  -0.00048  -0.06818
   D55       -3.12764  -0.18774   0.00000  -0.00206  -0.00217  -3.12981
   D56       -3.13017   0.02198   0.00000   0.00023   0.00025  -3.12993
   D57        0.09307  -0.12236   0.00000  -0.00141  -0.00145   0.09163
   D58        0.00380   0.01266   0.00000   0.00015   0.00014   0.00393
   D59       -3.10602   0.06071   0.00000   0.00066   0.00068  -3.10533
   D60        3.10485  -0.01157   0.00000  -0.00008  -0.00011   3.10474
   D61       -0.00497   0.03649   0.00000   0.00043   0.00043  -0.00453
   D62        0.03972   0.01695   0.00000   0.00014   0.00018   0.03990
   D63        3.10864   0.17847   0.00000   0.00198   0.00205   3.11069
   D64       -3.13619  -0.03416   0.00000  -0.00040  -0.00040  -3.13659
   D65       -0.06727   0.12737   0.00000   0.00144   0.00147  -0.06580
   D66        2.47020   0.33745   0.00000   0.00395   0.00401   2.47421
   D67        0.31152  -0.82944   0.00000  -0.00923  -0.00930   0.30222
   D68       -1.96269   0.86285   0.00000   0.00948   0.00955  -1.95314
   D69       -0.58479   0.18686   0.00000   0.00225   0.00226  -0.58253
   D70       -2.74347  -0.98003   0.00000  -0.01093  -0.01105  -2.75452
   D71        1.26551   0.71226   0.00000   0.00778   0.00780   1.27331
   D72       -1.00904  -0.05362   0.00000  -0.00064  -0.00063  -1.00967
   D73       -3.10719   0.05808   0.00000   0.00070   0.00070  -3.10648
   D74        1.14986  -0.00470   0.00000  -0.00006  -0.00006   1.14980
   D75        1.09106  -0.05347   0.00000  -0.00064  -0.00064   1.09042
   D76       -1.00709   0.05823   0.00000   0.00070   0.00070  -1.00639
   D77       -3.03323  -0.00455   0.00000  -0.00006  -0.00007  -3.03329
   D78       -3.09819  -0.05386   0.00000  -0.00064  -0.00064  -3.09883
   D79        1.08685   0.05783   0.00000   0.00070   0.00070   1.08754
   D80       -0.93929  -0.00495   0.00000  -0.00007  -0.00007  -0.93936
   D81       -1.70675   0.21148   0.00000   0.00254   0.00254  -1.70421
   D82        1.34427   0.23815   0.00000   0.00284   0.00284   1.34711
   D83        0.38635   0.01895   0.00000   0.00023   0.00023   0.38657
   D84       -2.84582   0.04561   0.00000   0.00053   0.00052  -2.84529
   D85        2.42768   0.09788   0.00000   0.00119   0.00119   2.42887
   D86       -0.80448   0.12455   0.00000   0.00149   0.00149  -0.80300
   D87        3.04201   0.18202   0.00000   0.00213   0.00213   3.04413
   D88       -0.08993  -0.03024   0.00000  -0.00037  -0.00036  -0.09029
   D89       -0.02445   0.13032   0.00000   0.00153   0.00153  -0.02293
   D90        3.12680  -0.08195   0.00000  -0.00097  -0.00096   3.12583
   D91       -3.05414  -0.12312   0.00000  -0.00144  -0.00143  -3.05558
   D92        0.08394  -0.01186   0.00000  -0.00013  -0.00013   0.08381
   D93        0.01443  -0.13841   0.00000  -0.00163  -0.00163   0.01280
   D94       -3.13068  -0.02716   0.00000  -0.00033  -0.00032  -3.13100
   D95        0.02592  -0.07534   0.00000  -0.00088  -0.00087   0.02505
   D96       -2.73675  -0.43313   0.00000  -0.00513  -0.00511  -2.74186
   D97       -3.12452   0.11913   0.00000   0.00141   0.00141  -3.12311
   D98        0.39599  -0.23867   0.00000  -0.00284  -0.00282   0.39317
   D99        0.00101   0.09533   0.00000   0.00113   0.00113   0.00214
   D100       3.12316   0.08649   0.00000   0.00102   0.00101   3.12417
   D101      -3.13708  -0.01563   0.00000  -0.00017  -0.00017  -3.13725
   D102      -0.01493  -0.02447   0.00000  -0.00029  -0.00029  -0.01522
   D103      -0.01589  -0.01146   0.00000  -0.00015  -0.00015  -0.01604
   D104       2.72488   0.05705   0.00000   0.00065   0.00065   2.72553
   D105      -3.13792  -0.00252   0.00000  -0.00003  -0.00003  -3.13795
   D106      -0.39716   0.06599   0.00000   0.00077   0.00077  -0.39639
   D107       1.22540  -0.11170   0.00000  -0.00121  -0.00123   1.22416
   D108      -3.03754   1.56828   0.00000   0.01819   0.01818  -3.01935
   D109      -0.55680  -0.00207   0.00000   0.00030   0.00029  -0.55652
   D110      -1.46108  -0.37661   0.00000  -0.00436  -0.00436  -1.46544
   D111       0.55917   1.30338   0.00000   0.01505   0.01506   0.57423
   D112       3.03991  -0.26698   0.00000  -0.00285  -0.00284   3.03707
   D113      -0.80313  -0.67239   0.00000  -0.00764  -0.00773  -0.81085
   D114       1.74584  -1.40695   0.00000  -0.01583  -0.01590   1.72994
   D115       2.13733  -0.32200   0.00000  -0.00378  -0.00374   2.13359
   D116      -0.43326   1.15545   0.00000   0.01315   0.01327  -0.41999
   D117       2.96183   0.77551   0.00000   0.00876   0.00900   2.97082
   D118       0.97737  -0.42353   0.00000  -0.00528  -0.00521   0.97217
   D119      -1.34861   0.24969   0.00000   0.00292   0.00289  -1.34572
   D120      -0.77545  -0.26835   0.00000  -0.00317  -0.00297  -0.77842
   D121      -2.75990  -1.46739   0.00000  -0.01721  -0.01717  -2.77708
   D122       1.19730  -0.79417   0.00000  -0.00901  -0.00907   1.18823
   D123       3.09728  -0.30307   0.00000  -0.00356  -0.00356   3.09371
   D124       1.14169   0.04894   0.00000   0.00058   0.00056   1.14225
   D125      -1.17063   0.25175   0.00000   0.00295   0.00296  -1.16768
   D126      -1.16717  -0.29777   0.00000  -0.00350  -0.00348  -1.17065
   D127      -3.12275   0.05424   0.00000   0.00065   0.00064  -3.12211
   D128       0.84811   0.25705   0.00000   0.00301   0.00304   0.85114
   D129       1.11423  -0.30724   0.00000  -0.00361  -0.00361   1.11061
   D130      -0.84136   0.04476   0.00000   0.00054   0.00051  -0.84085
   D131       3.12950   0.24758   0.00000   0.00290   0.00291   3.13241
   D132      -1.38931  -0.46558   0.00000  -0.00546  -0.00549  -1.39480
   D133       2.97227  -0.07974   0.00000  -0.00090  -0.00093   2.97134
   D134       0.75713  -0.10988   0.00000  -0.00122  -0.00124   0.75590
   D135       0.97491  -0.30570   0.00000  -0.00361  -0.00363   0.97128
   D136      -0.94669   0.08014   0.00000   0.00096   0.00093  -0.94576
   D137       3.12135   0.05000   0.00000   0.00063   0.00062   3.12197
   D138       2.80405  -0.52767   0.00000  -0.00623  -0.00622   2.79784
   D139       0.88245  -0.14182   0.00000  -0.00167  -0.00166   0.88079
   D140      -1.33269  -0.17196   0.00000  -0.00199  -0.00196  -1.33465
   D141       0.77927  -1.48872   0.00000  -0.01748  -0.01746   0.76180
   D142      -2.24510  -1.60817   0.00000  -0.01882  -0.01879  -2.26389
   D143      -3.06329  -0.51064   0.00000  -0.00600  -0.00604  -3.06933
   D144       0.19553  -0.63010   0.00000  -0.00733  -0.00737   0.18816
   D145      -0.90963  -0.62855   0.00000  -0.00744  -0.00741  -0.91704
   D146       2.34919  -0.74801   0.00000  -0.00877  -0.00874   2.34045
   D147       2.68073   1.44384   0.00000   0.01614   0.01626   2.69699
   D148      -0.58562   1.79375   0.00000   0.02013   0.02019  -0.56542
   D149       2.90625   1.60370   0.00000   0.01841   0.01839   2.92463
   D150      -0.11260   0.11361   0.00000   0.00128   0.00125  -0.11135
   D151      -0.09734   1.36942   0.00000   0.01577   0.01580  -0.08155
   D152      -3.11619  -0.12068   0.00000  -0.00136  -0.00134  -3.11753
   D153       2.17805  -0.12028   0.00000  -0.00164  -0.00167   2.17638
   D154      -2.27155   0.05239   0.00000   0.00054   0.00051  -2.27105
   D155       0.14282  -0.38074   0.00000  -0.00488  -0.00481   0.13801
         Item               Value     Threshold  Converged?
 Maximum Force            4.349204     0.000450     NO 
 RMS     Force            0.554582     0.000300     NO 
 Maximum Displacement     0.417664     0.001800     NO 
 RMS     Displacement     0.076045     0.001200     NO 
 Predicted change in Energy=-8.825002D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -3.929689    1.178801    1.297805
      2          6           0       -4.532763    1.728398   -0.134786
      3          6           0       -4.857370    0.558354   -1.223136
      4          6           0       -3.544313   -0.227086   -1.507955
      5          8           0       -2.629154    0.470411   -2.257235
      6          8           0       -3.355406   -1.441781   -1.052090
      7          6           0       -0.613056    5.120469    1.962597
      8          6           0       -0.443137    4.883699    0.315222
      9          6           0        0.128792    3.493142    0.164540
     10          6           0       -0.343933    2.397616   -0.597952
     11          7           0        1.370560    3.056199    0.921634
     12          6           0        1.605988    1.723886    0.677019
     13          7           0        0.579900    1.277867   -0.206114
     14          6           0        6.249989    0.574150    1.167770
     15          6           0        5.927101   -0.891700    0.816243
     16          6           0        4.759061   -0.977814   -0.134432
     17          6           0        3.446390   -1.219196    0.157594
     18          7           0        4.774745   -0.723307   -1.527577
     19          6           0        3.476010   -0.804918   -2.011534
     20          7           0        2.655147   -1.094612   -0.988035
     21          1           0       -4.607223    0.330798    1.728108
     22          1           0       -3.840356    2.039368    2.030267
     23          1           0       -2.883704    0.749958    1.225722
     24          1           0       -5.512897    2.226000    0.021599
     25          1           0       -3.827915    2.536940   -0.593212
     26          1           0       -5.672371   -0.233984   -0.823031
     27          1           0       -5.277963    1.068659   -2.244880
     28          1           0       -1.502249    4.276814    2.549626
     29          1           0       -1.011874    6.232683    1.949761
     30          1           0        0.559506    5.048725    2.659379
     31          1           0       -1.529264    4.948821   -0.247769
     32          1           0        0.275344    5.693552   -0.246661
     33          1           0       -1.271811    2.304190   -1.300325
     34          1           0        1.959499    3.631838    1.569371
     35          1           0        2.480533    1.122315    1.163729
     36          1           0        6.473891    1.162824    0.225693
     37          1           0        5.368875    1.044662    1.699182
     38          1           0        7.153114    0.619964    1.843166
     39          1           0        5.677243   -1.432925    1.750672
     40          1           0        6.824634   -1.392736    0.395686
     41          1           0        3.007743   -1.469223    1.114664
     42          1           0        5.598945   -0.513402   -2.082660
     43          1           0        3.176676   -0.641746   -3.040348
     44          8           0       -0.429596   -0.745591   -2.528715
     45          1           0       -0.405922   -1.677349   -3.144952
     46          1           0       -1.673953   -0.041050   -2.528437
     47          6           0       -2.319069   -1.494414    3.476236
     48          1           0       -2.222697   -0.277118    2.656390
     49          1           0       -3.656657   -1.897827    3.192282
     50          1           0       -1.808927   -1.019963    4.713506
     51          6           0       -1.355576   -3.302374    3.414163
     52          1           0       -1.476043   -4.386192    4.268364
     53          1           0       -0.038008   -2.888073    3.723800
     54          6           0       -1.787370   -4.318922    1.855088
     55          1           0       -3.067520   -5.264654    1.442633
     56          1           0       -0.746507   -5.251269    2.176555
     57          6           0       -1.684873   -2.791327    0.460100
     58          8           0        0.046257   -1.573867    0.823343
     59          7           0       -3.279397   -2.392723   -1.000451
     60          1           0       -3.242880   -0.983187   -1.848393
     61          1           0       -4.456728   -3.299374   -1.145130
     62         30           0        0.610696   -0.689666   -0.868683
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1620782      0.1023217      0.0839785
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2862.6845950461 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19363 LenP2D=   71667.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.68D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999908    0.013253    0.001862    0.002318 Ang=   1.56 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Restarting incremental Fock formation.
 SCF Done:  E(RB3LYP) =  -1344.57232772     A.U. after   22 cycles
            NFock= 22  Conv=0.53D-08     -V/T= 1.9712
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19363 LenP2D=   71667.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.012449166   -0.004159642    0.005662566
      3        6          -0.019920901   -0.012119662   -0.006978092
      4        6          -0.166424127    0.379540632   -0.010410070
      5        8           0.041583487    0.042786958    0.024164831
      6        8          -0.203311227    0.894347482    0.212230497
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.005804026    0.010545423   -0.002948364
      9        6           0.020645912   -0.015967699   -0.001045040
     10        6           0.036825437   -0.007706388    0.047661995
     11        7          -0.025629609    0.013912846   -0.017858616
     12        6          -0.037043868   -0.011974285   -0.035152670
     13        7           0.020400625    0.017992502    0.004872192
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.005326033   -0.008581611   -0.002257028
     16        6           0.012153189   -0.001235461   -0.004509100
     17        6          -0.019929768   -0.003718578    0.006464962
     18        7          -0.001214193    0.000342910   -0.000687268
     19        6           0.008077238    0.001075782    0.012587942
     20        7          -0.000513520    0.002557766   -0.011251643
     21        1           0.019440771    0.031569118   -0.010420854
     22        1          -0.004943937   -0.018442917   -0.013581273
     23        1          -0.018171730    0.006725531   -0.010414596
     24        1           0.007671495   -0.002005885    0.005477851
     25        1          -0.020264698   -0.030953055    0.010976742
     26        1           0.030578481    0.039380439   -0.011241090
     27        1           0.016867426   -0.024178564    0.051348446
     28        1           0.060149710    0.054703255   -0.033661983
     29        1           0.012359208   -0.039389143    0.023746235
     30        1          -0.067184762   -0.000853123   -0.055506109
     31        1           0.046885717    0.001430745    0.037498015
     32        1          -0.036529861   -0.031564473    0.029751161
     33        1           0.037118715    0.002313367    0.035675010
     34        1          -0.017534880   -0.011154184   -0.020962212
     35        1          -0.037519982    0.017799129   -0.031616612
     36        1          -0.006201439   -0.006895253    0.019363412
     37        1           0.019054606   -0.005146718   -0.006585400
     38        1          -0.014381625    0.000417610   -0.013788428
     39        1           0.001168004    0.001361637   -0.008642575
     40        1          -0.006578962    0.003486768    0.001190882
     41        1          -0.000141856   -0.001058003   -0.002790008
     42        1          -0.001943301   -0.001289717    0.000985355
     43        1           0.002312864    0.000041296    0.003930751
     44        8          -0.011926410   -0.066813034   -0.047998929
     45        1          -0.011520154    0.074096006    0.040211261
     46        1           0.019824403   -0.006205659    0.004837428
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.008090898   -0.082731549    0.047063808
     49        1           0.070853081    0.034185025    0.042637706
     50        1          -0.033879560   -0.036680987   -0.074461226
     51        6           0.018379989   -0.007964088    0.015901504
     52        1          -0.007077481    0.073394117   -0.041338222
     53        1          -0.068267027   -0.036104230   -0.046414097
     54        6           0.047470905   -0.008500914    0.009613443
     55        1           0.053157404    0.059972705    0.036774910
     56        1          -0.055380184    0.045390031   -0.045121151
     57        6           0.049193859   -0.000135037    0.080544854
     58        8          -0.049438569   -0.052573828   -0.025127924
     59        7           0.137609690   -1.214189886    0.125299846
     60        1           0.149057708   -0.128994779   -0.403577006
     61        1           0.024890114    0.046426969    0.022490702
     62       30          -0.007767209   -0.006232346    0.015252001
 -------------------------------------------------------------------
 Cartesian Forces:  Max     1.214189886 RMS     0.125246464

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     3.363174690 RMS     0.474383562
 Search for a local minimum.
 Step number  68 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   68   65
 ITU=  0  0 -1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0 -1  1  1  1  0  1  0  1  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.99983.
 Iteration  1 RMS(Cart)=  0.27599065 RMS(Int)=  0.18872892
 Iteration  2 RMS(Cart)=  0.19293080 RMS(Int)=  0.14860243
 Iteration  3 RMS(Cart)=  0.36438037 RMS(Int)=  0.13900855
 Iteration  4 RMS(Cart)=  0.13010905 RMS(Int)=  0.10877539
 Iteration  5 RMS(Cart)=  0.09211743 RMS(Int)=  0.08123052
 Iteration  6 RMS(Cart)=  0.08763508 RMS(Int)=  0.05902907
 Iteration  7 RMS(Cart)=  0.04579776 RMS(Int)=  0.04208076
 Iteration  8 RMS(Cart)=  0.04020684 RMS(Int)=  0.02687350
 Iteration  9 RMS(Cart)=  0.03937790 RMS(Int)=  0.01285533
 Iteration 10 RMS(Cart)=  0.02119030 RMS(Int)=  0.00208444
 Iteration 11 RMS(Cart)=  0.00322809 RMS(Int)=  0.00093970
 New curvilinear step failed, DQL= 3.92D-06 SP=-1.31D-02.
 ITry= 1 IFail=1 DXMaxC= 4.42D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.27599065 RMS(Int)=  0.18872892
 Iteration  2 RMS(Cart)=  0.19293080 RMS(Int)=  0.14860243
 Iteration  3 RMS(Cart)=  0.36438037 RMS(Int)=  0.13900855
 Iteration  4 RMS(Cart)=  0.13010905 RMS(Int)=  0.10877539
 Iteration  5 RMS(Cart)=  0.09211743 RMS(Int)=  0.08123052
 Iteration  6 RMS(Cart)=  0.08763508 RMS(Int)=  0.05902907
 Iteration  7 RMS(Cart)=  0.04579776 RMS(Int)=  0.04208076
 Iteration  8 RMS(Cart)=  0.04020684 RMS(Int)=  0.02687350
 Iteration  9 RMS(Cart)=  0.03937790 RMS(Int)=  0.01285533
 Iteration 10 RMS(Cart)=  0.02119030 RMS(Int)=  0.00208444
 Iteration 11 RMS(Cart)=  0.00322809 RMS(Int)=  0.00093970
 New curvilinear step failed, DQL= 3.92D-06 SP=-1.31D-02.
 ITry= 2 IFail=1 DXMaxC= 4.42D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.27599065 RMS(Int)=  0.18872892
 Iteration  2 RMS(Cart)=  0.19293080 RMS(Int)=  0.14860243
 Iteration  3 RMS(Cart)=  0.36438037 RMS(Int)=  0.13900855
 Iteration  4 RMS(Cart)=  0.13010905 RMS(Int)=  0.10877539
 Iteration  5 RMS(Cart)=  0.09211743 RMS(Int)=  0.08123052
 Iteration  6 RMS(Cart)=  0.08763508 RMS(Int)=  0.05902907
 Iteration  7 RMS(Cart)=  0.04579776 RMS(Int)=  0.04208076
 Iteration  8 RMS(Cart)=  0.04020684 RMS(Int)=  0.02687350
 Iteration  9 RMS(Cart)=  0.03937790 RMS(Int)=  0.01285533
 Iteration 10 RMS(Cart)=  0.02119030 RMS(Int)=  0.00208444
 Iteration 11 RMS(Cart)=  0.00322809 RMS(Int)=  0.00093970
 New curvilinear step failed, DQL= 3.92D-06 SP=-1.31D-02.
 ITry= 3 IFail=1 DXMaxC= 4.42D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.27599065 RMS(Int)=  0.18872892
 Iteration  2 RMS(Cart)=  0.19293080 RMS(Int)=  0.14860243
 Iteration  3 RMS(Cart)=  0.36438037 RMS(Int)=  0.13900855
 Iteration  4 RMS(Cart)=  0.13010905 RMS(Int)=  0.10877539
 Iteration  5 RMS(Cart)=  0.09211743 RMS(Int)=  0.08123052
 Iteration  6 RMS(Cart)=  0.08763508 RMS(Int)=  0.05902907
 Iteration  7 RMS(Cart)=  0.04579776 RMS(Int)=  0.04208076
 Iteration  8 RMS(Cart)=  0.04020684 RMS(Int)=  0.02687350
 Iteration  9 RMS(Cart)=  0.03937790 RMS(Int)=  0.01285533
 Iteration 10 RMS(Cart)=  0.02119030 RMS(Int)=  0.00208444
 Iteration 11 RMS(Cart)=  0.00322809 RMS(Int)=  0.00093970
 New curvilinear step failed, DQL= 3.92D-06 SP=-1.31D-02.
 ITry= 4 IFail=1 DXMaxC= 4.42D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.27599065 RMS(Int)=  0.18872892
 Iteration  2 RMS(Cart)=  0.19293080 RMS(Int)=  0.14860243
 Iteration  3 RMS(Cart)=  0.36438037 RMS(Int)=  0.13900855
 Iteration  4 RMS(Cart)=  0.13010905 RMS(Int)=  0.10877539
 Iteration  5 RMS(Cart)=  0.09211743 RMS(Int)=  0.08123052
 Iteration  6 RMS(Cart)=  0.08763508 RMS(Int)=  0.05902907
 Iteration  7 RMS(Cart)=  0.04579776 RMS(Int)=  0.04208076
 Iteration  8 RMS(Cart)=  0.04020684 RMS(Int)=  0.02687350
 Iteration  9 RMS(Cart)=  0.03937790 RMS(Int)=  0.01285533
 Iteration 10 RMS(Cart)=  0.02119030 RMS(Int)=  0.00208444
 Iteration 11 RMS(Cart)=  0.00322809 RMS(Int)=  0.00093970
 New curvilinear step failed, DQL= 3.92D-06 SP=-1.31D-02.
 ITry= 5 IFail=1 DXMaxC= 4.42D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.27599065 RMS(Int)=  0.18872892
 Iteration  2 RMS(Cart)=  0.19293080 RMS(Int)=  0.14860243
 Iteration  3 RMS(Cart)=  0.36438037 RMS(Int)=  0.13900855
 Iteration  4 RMS(Cart)=  0.13010905 RMS(Int)=  0.10877539
 Iteration  5 RMS(Cart)=  0.09211743 RMS(Int)=  0.08123052
 Iteration  6 RMS(Cart)=  0.08763508 RMS(Int)=  0.05902907
 Iteration  7 RMS(Cart)=  0.04579776 RMS(Int)=  0.04208076
 Iteration  8 RMS(Cart)=  0.04020684 RMS(Int)=  0.02687350
 Iteration  9 RMS(Cart)=  0.03937790 RMS(Int)=  0.01285533
 Iteration 10 RMS(Cart)=  0.02119030 RMS(Int)=  0.00208444
 Iteration 11 RMS(Cart)=  0.00322809 RMS(Int)=  0.00093970
 New curvilinear step failed, DQL= 3.92D-06 SP=-1.31D-02.
 ITry= 6 IFail=1 DXMaxC= 4.42D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.27599065 RMS(Int)=  0.18872892
 Iteration  2 RMS(Cart)=  0.19293080 RMS(Int)=  0.14860243
 Iteration  3 RMS(Cart)=  0.36438037 RMS(Int)=  0.13900855
 Iteration  4 RMS(Cart)=  0.13010905 RMS(Int)=  0.10877539
 Iteration  5 RMS(Cart)=  0.09211743 RMS(Int)=  0.08123052
 Iteration  6 RMS(Cart)=  0.08763508 RMS(Int)=  0.05902907
 Iteration  7 RMS(Cart)=  0.04579776 RMS(Int)=  0.04208076
 Iteration  8 RMS(Cart)=  0.04020684 RMS(Int)=  0.02687350
 Iteration  9 RMS(Cart)=  0.03937790 RMS(Int)=  0.01285533
 Iteration 10 RMS(Cart)=  0.02119030 RMS(Int)=  0.00208444
 Iteration 11 RMS(Cart)=  0.00322809 RMS(Int)=  0.00093970
 New curvilinear step failed, DQL= 3.92D-06 SP=-1.31D-02.
 ITry= 7 IFail=1 DXMaxC= 4.42D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.27599065 RMS(Int)=  0.18872892
 Iteration  2 RMS(Cart)=  0.19293080 RMS(Int)=  0.14860243
 Iteration  3 RMS(Cart)=  0.36438037 RMS(Int)=  0.13900855
 Iteration  4 RMS(Cart)=  0.13010905 RMS(Int)=  0.10877539
 Iteration  5 RMS(Cart)=  0.09211743 RMS(Int)=  0.08123052
 Iteration  6 RMS(Cart)=  0.08763508 RMS(Int)=  0.05902907
 Iteration  7 RMS(Cart)=  0.04579776 RMS(Int)=  0.04208076
 Iteration  8 RMS(Cart)=  0.04020684 RMS(Int)=  0.02687350
 Iteration  9 RMS(Cart)=  0.03937790 RMS(Int)=  0.01285533
 Iteration 10 RMS(Cart)=  0.02119030 RMS(Int)=  0.00208444
 Iteration 11 RMS(Cart)=  0.00322809 RMS(Int)=  0.00093970
 New curvilinear step failed, DQL= 3.92D-06 SP=-1.31D-02.
 ITry= 8 IFail=1 DXMaxC= 4.42D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.27599065 RMS(Int)=  0.18872892
 Iteration  2 RMS(Cart)=  0.19293080 RMS(Int)=  0.14860243
 Iteration  3 RMS(Cart)=  0.36438037 RMS(Int)=  0.13900855
 Iteration  4 RMS(Cart)=  0.13010905 RMS(Int)=  0.10877539
 Iteration  5 RMS(Cart)=  0.09211743 RMS(Int)=  0.08123052
 Iteration  6 RMS(Cart)=  0.08763508 RMS(Int)=  0.05902907
 Iteration  7 RMS(Cart)=  0.04579776 RMS(Int)=  0.04208076
 Iteration  8 RMS(Cart)=  0.04020684 RMS(Int)=  0.02687350
 Iteration  9 RMS(Cart)=  0.03937790 RMS(Int)=  0.01285533
 Iteration 10 RMS(Cart)=  0.02119030 RMS(Int)=  0.00208444
 Iteration 11 RMS(Cart)=  0.00322809 RMS(Int)=  0.00093970
 New curvilinear step failed, DQL= 3.92D-06 SP=-1.31D-02.
 ITry= 9 IFail=1 DXMaxC= 4.42D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.27599065 RMS(Int)=  0.18872892
 Iteration  2 RMS(Cart)=  0.19293080 RMS(Int)=  0.14860243
 Iteration  3 RMS(Cart)=  0.36438037 RMS(Int)=  0.13900855
 Iteration  4 RMS(Cart)=  0.13010905 RMS(Int)=  0.10877539
 Iteration  5 RMS(Cart)=  0.09211743 RMS(Int)=  0.08123052
 Iteration  6 RMS(Cart)=  0.08763508 RMS(Int)=  0.05902907
 Iteration  7 RMS(Cart)=  0.04579776 RMS(Int)=  0.04208076
 Iteration  8 RMS(Cart)=  0.04020684 RMS(Int)=  0.02687350
 Iteration  9 RMS(Cart)=  0.03937790 RMS(Int)=  0.01285533
 Iteration 10 RMS(Cart)=  0.02119030 RMS(Int)=  0.00208444
 Iteration 11 RMS(Cart)=  0.00322809 RMS(Int)=  0.00093970
 New curvilinear step failed, DQL= 3.92D-06 SP=-1.31D-02.
 ITry=10 IFail=1 DXMaxC= 4.42D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.12315264 RMS(Int)=  0.19640466 XScale=  5.06432628
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.12211799 RMS(Int)=  0.15074818 XScale=  2.52380152
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.12453132 RMS(Int)=  0.11088377 XScale=  1.66278400
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.17331608 RMS(Int)=  0.09044574 XScale=  1.24414787
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.46736074 RMS(Int)=  0.37771819 XScale=  0.78618058
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.09347215 RMS(Int)=  0.09070294 XScale=  1.22115946
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.11296901 RMS(Int)=  0.09319408 XScale=  1.24698284
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.12507765 RMS(Int)=  0.09680754 XScale=  1.43231738
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.12854192 RMS(Int)=  0.06677352 XScale=  0.98799409
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.05141677 RMS(Int)=  0.07303632 XScale=  1.20293255
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.05088153 RMS(Int)=  0.07511520 XScale=  1.28688785
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.10705297 RMS(Int)=  0.04934576 XScale=  0.96955353
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.06423178 RMS(Int)=  0.04663884 XScale=  1.06216675
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.04579666 RMS(Int)=  0.05663333 XScale=  1.16936628
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.11760484 RMS(Int)=  0.04092479 XScale=  0.91331806
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.07056290 RMS(Int)=  0.02594728 XScale=  0.99067932
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.01411258 RMS(Int)=  0.04309925 XScale=  1.12780219
 RedQX1 iteration     6 Try  2 RMS(Cart)=  0.01003714 RMS(Int)=  0.03589534 XScale=  1.10095336
 RedQX1 iteration     6 Try  3 RMS(Cart)=  0.00806619 RMS(Int)=  0.03123272 XScale=  1.08202593
 RedQX1 iteration     6 Try  4 RMS(Cart)=  0.00707009 RMS(Int)=  0.02772332 XScale=  1.06749906
 RedQX1 iteration     6 Try  5 RMS(Cart)=  0.00657666 RMS(Int)=  0.02479803 XScale=  1.05553246
 RedQX1 iteration     6 Try  6 RMS(Cart)=  0.00636425 RMS(Int)=  0.02220544 XScale=  1.04511065
 RedQX1 iteration     6 Try  7 RMS(Cart)=  0.00632026 RMS(Int)=  0.01983480 XScale=  1.03565116
 RedQX1 iteration     6 Try  8 RMS(Cart)=  0.00638411 RMS(Int)=  0.01764834 XScale=  1.02681499
 RedQX1 iteration     6 Try  9 RMS(Cart)=  0.00652145 RMS(Int)=  0.01565509 XScale=  1.01840816
 RedQX1 iteration     6 Try 10 RMS(Cart)=  0.00671189 RMS(Int)=  0.01390210 XScale=  1.01032739
 RedQX1 iteration     6 Try 11 RMS(Cart)=  0.00694275 RMS(Int)=  0.01247071 XScale=  1.00252923
 RedQX1 iteration     6 Try 12 RMS(Cart)=  0.00720563 RMS(Int)=  0.01146555 XScale=  0.99501246
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00403515 RMS(Int)=  0.01183908 XScale=  0.99830619
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00080703 RMS(Int)=  0.01233137 XScale=  1.00168185
 RedQX1 iteration     8 Try  2 RMS(Cart)=  0.00081031 RMS(Int)=  0.01219746 XScale=  1.00083820
 RedQX1 iteration     8 Try  3 RMS(Cart)=  0.00081361 RMS(Int)=  0.01206911 XScale=  0.99999836
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00030322 RMS(Int)=  0.00040910 XScale=  3.85057341
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00034858 RMS(Int)=  0.00034056 XScale=  2.01808468
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00035799 RMS(Int)=  0.00029466 XScale=  1.39725672
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00042430 RMS(Int)=  0.00026232 XScale=  1.10366262
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00053470 RMS(Int)=  0.00017242 XScale=  0.98036675
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00010694 RMS(Int)=  0.00023665 XScale=  1.08809612
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00010970 RMS(Int)=  0.00020897 XScale=  1.07216965
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00011516 RMS(Int)=  0.00017135 XScale=  1.06153954
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00012556 RMS(Int)=  0.00013099 XScale=  1.04605594
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00022728 RMS(Int)=  0.00013906 XScale=  0.99935722
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00022678 RMS(Int)=  0.00015324 XScale=  0.98964100
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00004536 RMS(Int)=  0.00012999 XScale=  1.00403749
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00004540 RMS(Int)=  0.00013041 XScale=  1.00328398
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00004732 RMS(Int)=  0.00012382 XScale=  1.00630950
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00005135 RMS(Int)=  0.00011934 XScale=  1.00815591
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00014796 RMS(Int)=  0.00012567 XScale=  1.00546271
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00026422 RMS(Int)=  0.00024639 XScale=  0.92396058
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00005284 RMS(Int)=  0.00012151 XScale=  1.00759236
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00003746 RMS(Int)=  0.00012199 XScale=  1.00775970
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00002875 RMS(Int)=  0.00012166 XScale=  1.00821336
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00003790 RMS(Int)=  0.00011993 XScale=  1.00956137
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00013723 RMS(Int)=  0.00014238 XScale=  0.99720490
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00002745 RMS(Int)=  0.00011793 XScale=  1.01049666
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00000961 RMS(Int)=  0.00011626 XScale=  1.01135306
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41341   0.07769  -0.00101   0.00000  -0.00089  -8.41429
    Y1        1.14127   0.29532  -0.00022   0.00000  -0.00025   1.14102
    Z1        1.49669   0.13581   0.00069   0.00000   0.00057   1.49726
    X7       -2.79229  -0.06436  -0.00154   0.00000  -0.00155  -2.79384
    Y7        8.99292  -0.29038  -0.00187   0.00000  -0.00161   8.99131
    Z7        3.25668  -0.12833   0.00024   0.00000   0.00025   3.25693
   X14       10.67328  -0.07613  -0.00215   0.00000  -0.00205  10.67123
   Y14        1.11113   0.02507  -0.00176   0.00000  -0.00176   1.10937
   Z14        4.16469   0.03968   0.00092   0.00000   0.00085   4.16554
   X47       -5.77372   0.09596   0.00470   0.00000   0.00448  -5.76924
   Y47       -3.52697  -0.05974   0.00385   0.00000   0.00361  -3.52335
   Z47        6.28930  -0.06929  -0.00185   0.00000  -0.00168   6.28763
    R1        3.11551  -0.10394  -0.19271   0.00000  -0.19034   2.92517
    R2        2.20647  -0.03820  -0.13290   0.00000  -0.13308   2.07339
    R3        2.14220  -0.02257  -0.06792   0.00000  -0.07093   2.07127
    R4        2.14064  -0.02027  -0.06680   0.00000  -0.06548   2.07516
    R5        3.08140  -0.33804  -0.13563   0.00000  -0.13981   2.94159
    R6        2.09813  -0.00792  -0.02272   0.00000  -0.02125   2.07688
    R7        2.20435  -0.03819  -0.12929   0.00000  -0.12884   2.07551
    R8        2.94103  -0.09859  -0.07056   0.00000  -0.06984   2.87119
    R9        2.27719  -0.05066  -0.20804   0.00000  -0.20660   2.07059
   R10        2.29994  -0.05903  -0.22893   0.00000  -0.22925   2.07069
   R11        2.59481  -0.54942  -0.04938   0.00000  -0.04855   2.54626
   R12        2.47762  -0.55716  -0.09087   0.00000  -0.09778   2.37984
   R13        2.11071   0.15163  -0.00898   0.00000  -0.00774   2.10297
   R14        6.84880   0.61531   0.10925   0.00000   0.09586   6.94465
   R15        3.16143   0.09712  -0.23855   0.00000  -0.22763   2.93379
   R16        2.56823  -0.08797  -0.49554   0.00000  -0.48686   2.08138
   R17        2.23295  -0.04353  -0.16243   0.00000  -0.16082   2.07213
   R18        2.58109  -0.08715  -0.50485   0.00000  -0.49619   2.08489
   R19        2.85559   0.22346  -0.01630   0.00000  -0.01805   2.83754
   R20        2.31510  -0.05999  -0.24525   0.00000  -0.24132   2.07378
   R21        2.30499  -0.05588  -0.22750   0.00000  -0.22352   2.08147
   R22        2.67584   0.26482  -0.05739   0.00000  -0.05873   2.61711
   R23        2.86971  -0.13171  -0.21836   0.00000  -0.21490   2.65481
   R24        2.84141   0.10653  -0.18605   0.00000  -0.18607   2.65534
   R25        2.20622  -0.05120  -0.16572   0.00000  -0.16308   2.04314
   R26        2.59816  -0.03032  -0.01336   0.00000  -0.01591   2.58225
   R27        1.97995  -0.02832  -0.06767   0.00000  -0.06716   1.91280
   R28        2.69358  -0.03313  -0.15523   0.00000  -0.15355   2.54003
   R29        2.20670  -0.05179  -0.17039   0.00000  -0.16810   2.03860
   R30        3.92369   0.29902   0.01332   0.00000   0.00250   3.92619
   R31        2.91321  -0.03467   0.02501   0.00000   0.01241   2.92562
   R32        2.14147  -0.02109  -0.06757   0.00000  -0.07365   2.06782
   R33        2.13810  -0.02056  -0.06554   0.00000  -0.06565   2.07245
   R34        2.13287  -0.01974  -0.06203   0.00000  -0.06086   2.07202
   R35        2.85062   0.00737  -0.00810   0.00000  -0.00679   2.84383
   R36        2.09454  -0.00814  -0.02392   0.00000  -0.02821   2.06633
   R37        2.09876  -0.00751  -0.02311   0.00000  -0.02284   2.07592
   R38        2.58185   0.11453   0.03602   0.00000   0.02979   2.61163
   R39        2.67640  -0.06044  -0.01923   0.00000  -0.02479   2.65160
   R40        2.64160   0.06224   0.01392   0.00000   0.00810   2.64970
   R41        2.04484  -0.00201  -0.00683   0.00000  -0.01312   2.03172
   R42        2.62365  -0.07085  -0.03806   0.00000  -0.03440   2.58925
   R43        1.91924  -0.00242  -0.00502   0.00000  -0.00845   1.91079
   R44        2.53906   0.01079  -0.00039   0.00000  -0.00773   2.53133
   R45        2.04814  -0.00419  -0.00987   0.00000  -0.01469   2.03345
   R46        3.94496   0.07379  -0.01244   0.00000  -0.01539   3.92957
   R47        2.11150  -0.47324  -0.27187   0.00000  -0.28229   1.82921
   R48        2.70225   0.17983  -0.13059   0.00000  -0.13186   2.57039
   R49        3.70359  -0.04609  -0.06534   0.00000  -0.07362   3.62997
   R50        2.77940  -0.09317  -0.71398   0.00000  -0.69415   2.08525
   R51        2.69411  -0.08796  -0.61719   0.00000  -0.56385   2.13026
   R52        2.68327  -0.08814  -0.60979   0.00000  -0.58838   2.09489
   R53        3.87320  -0.00307  -0.95571   0.00000  -0.88975   2.98345
   R54        2.61768  -0.08095  -0.54565   0.00000  -0.50460   2.11308
   R55        2.67482  -0.08801  -0.59784   0.00000  -0.53459   2.14023
   R56        3.61058   0.00462  -0.66140   0.00000  -0.62655   2.98402
   R57        3.10704  -0.08731  -1.03416   0.00000  -1.03038   2.07666
   R58        2.70964  -0.08312  -0.63934   0.00000  -0.61867   2.09097
   R59        3.91408  -0.05437  -1.04812   0.00000  -1.01765   2.89644
   R60        4.05784   0.56198  -1.62492   0.00000  -1.69440   2.36344
   R61        4.15508  -0.13639  -1.61753   0.00000  -1.61916   2.53592
   R62        3.76210   0.27513  -0.02485   0.00000  -0.04928   3.71282
   R63        3.10923   0.12413  -1.14291   0.00000  -1.14305   1.96619
   R64        2.82137  -0.05274  -0.90791   0.00000  -0.91397   1.90740
    A1        1.92845   0.00164   0.00798   0.00000   0.00744   1.93589
    A2        1.91475  -0.00035   0.01806   0.00000   0.01742   1.93217
    A3        1.99180  -0.01137  -0.05542   0.00000  -0.05352   1.93828
    A4        1.93794  -0.00275  -0.05172   0.00000  -0.05151   1.88643
    A5        1.85909   0.00574   0.02778   0.00000   0.02821   1.88730
    A6        1.82941   0.00733   0.05378   0.00000   0.05238   1.88180
    A7        1.99719  -0.66152  -0.00174   0.00000  -0.00131   1.99588
    A8        1.92829   0.13205  -0.01673   0.00000  -0.01668   1.91161
    A9        1.93000   0.23742  -0.01109   0.00000  -0.01070   1.91930
   A10        1.81302   0.20367   0.05884   0.00000   0.05696   1.86998
   A11        1.93408   0.21814  -0.03591   0.00000  -0.03626   1.89782
   A12        1.85263  -0.09613   0.01017   0.00000   0.01157   1.86421
   A13        1.89265  -0.22862   0.07942   0.00000   0.08245   1.97510
   A14        1.96582  -0.15425  -0.04535   0.00000  -0.04914   1.91668
   A15        1.90526   0.26947  -0.00912   0.00000  -0.00779   1.89747
   A16        1.87501   0.11686   0.00980   0.00000   0.01288   1.88789
   A17        1.92786   0.02918  -0.03627   0.00000  -0.03923   1.88863
   A18        1.89727  -0.03502   0.00010   0.00000  -0.00073   1.89654
   A19        1.98866   0.59463   0.00708   0.00000   0.01197   2.00064
   A20        2.12409  -0.06004   0.01284   0.00000   0.00980   2.13389
   A21        2.17040  -0.53420  -0.02037   0.00000  -0.02218   2.14823
   A22        2.05994   0.11199  -0.00115   0.00000   0.00031   2.06025
   A23        1.54749   0.34558  -0.08204   0.00000  -0.08049   1.46700
   A24        1.98661  -0.00797  -0.04390   0.00000  -0.04196   1.94464
   A25        1.72824   0.03202   0.19646   0.00000   0.19458   1.92282
   A26        1.99075  -0.00328  -0.03332   0.00000  -0.03186   1.95888
   A27        1.94783  -0.01046  -0.06392   0.00000  -0.06447   1.88337
   A28        1.88465   0.00192   0.00123   0.00000   0.00055   1.88520
   A29        1.92275  -0.01173  -0.05675   0.00000  -0.05719   1.86556
   A30        1.84094   0.45087   0.12968   0.00000   0.12296   1.96390
   A31        1.93366  -0.00505  -0.01713   0.00000  -0.01661   1.91705
   A32        2.00366  -0.23993  -0.09313   0.00000  -0.08857   1.91509
   A33        1.91627  -0.14145  -0.03173   0.00000  -0.02910   1.88717
   A34        1.91995  -0.14389   0.00334   0.00000   0.00392   1.92387
   A35        1.84963   0.06624   0.00498   0.00000   0.00368   1.85331
   A36        2.26438   0.23716   0.03960   0.00000   0.03869   2.30307
   A37        2.12299  -0.14704   0.02189   0.00000   0.02093   2.14392
   A38        1.89530  -0.08776  -0.06106   0.00000  -0.05921   1.83610
   A39        1.80361   0.07052   0.10504   0.00000   0.10192   1.90554
   A40        2.27996  -0.01552  -0.02493   0.00000  -0.02423   2.25573
   A41        2.19629  -0.03942  -0.07682   0.00000  -0.07438   2.12191
   A42        1.90725   0.03625  -0.00599   0.00000  -0.00617   1.90108
   A43        2.22657  -0.02757  -0.03896   0.00000  -0.03794   2.18862
   A44        2.14854  -0.00640   0.04531   0.00000   0.04444   2.19298
   A45        1.86522   0.15315   0.04968   0.00000   0.04777   1.91299
   A46        2.15711  -0.06548   0.00969   0.00000   0.00973   2.16683
   A47        2.26031  -0.08386  -0.05885   0.00000  -0.05696   2.20335
   A48        1.95059  -0.16098  -0.08490   0.00000  -0.08153   1.86906
   A49        2.25446   0.58135  -0.03378   0.00000  -0.03530   2.21917
   A50        2.07550  -0.42823   0.11774   0.00000   0.11608   2.19159
   A51        1.92385   0.00482   0.02749   0.00000   0.02629   1.95014
   A52        1.91708   0.00316   0.01856   0.00000   0.01687   1.93395
   A53        1.92052   0.00244   0.00207   0.00000   0.00147   1.92199
   A54        1.90530  -0.00398  -0.01752   0.00000  -0.01775   1.88756
   A55        1.89472  -0.00348  -0.01529   0.00000  -0.01527   1.87944
   A56        1.90202  -0.00318  -0.01722   0.00000  -0.01328   1.88874
   A57        1.93925   0.06192   0.02994   0.00000   0.02764   1.96689
   A58        1.89577   0.02291   0.01157   0.00000   0.00967   1.90544
   A59        1.92415  -0.05499  -0.00930   0.00000  -0.00989   1.91426
   A60        1.90592  -0.02134  -0.01417   0.00000  -0.01348   1.89244
   A61        1.94052  -0.01780  -0.01799   0.00000  -0.01342   1.92710
   A62        1.85576   0.00789  -0.00130   0.00000  -0.00172   1.85404
   A63        2.23868   0.14343   0.06744   0.00000   0.06387   2.30255
   A64        2.21566  -0.14583  -0.06595   0.00000  -0.05962   2.15604
   A65        1.82620   0.00399  -0.00013   0.00000  -0.00287   1.82333
   A66        1.93148  -0.02559  -0.01426   0.00000  -0.00936   1.92212
   A67        2.23870   0.01490   0.00523   0.00000   0.00333   2.24204
   A68        2.11298   0.01116   0.00896   0.00000   0.00596   2.11894
   A69        1.89860   0.00650   0.00598   0.00000   0.00611   1.90471
   A70        2.19413  -0.00326  -0.00672   0.00000  -0.00895   2.18517
   A71        2.19046  -0.00315   0.00059   0.00000   0.00270   2.19316
   A72        1.89509   0.07396   0.02044   0.00000   0.01953   1.91462
   A73        2.19000  -0.03699  -0.01658   0.00000  -0.01394   2.17605
   A74        2.19792  -0.03572  -0.00371   0.00000  -0.00544   2.19248
   A75        1.87308  -0.05707  -0.01181   0.00000  -0.01320   1.85988
   A76        2.12324   0.25829   0.06759   0.00000   0.06141   2.18465
   A77        2.21435  -0.17448  -0.09152   0.00000  -0.08323   2.13112
   A78        2.01463   0.38794  -0.02111   0.00000  -0.02580   1.98883
   A79        2.07110  -0.03947   0.19088   0.00000   0.19468   2.26578
   A80        2.03496  -0.18819  -0.10176   0.00000  -0.10077   1.93419
   A81        1.17025  -0.57396  -0.08869   0.00000  -0.08280   1.08745
   A82        2.89542   0.57071   0.12807   0.00000   0.12582   3.02123
   A83        1.75651   0.01236   0.13144   0.00000   0.14526   1.90177
   A84        1.75750   0.00983   0.12274   0.00000   0.11755   1.87505
   A85        2.32181  -0.04918  -0.36632   0.00000  -0.40659   1.91522
   A86        2.22079  -0.02042  -0.34794   0.00000  -0.37687   1.84392
   A87        1.75729   0.01698   0.18160   0.00000   0.21551   1.97280
   A88        1.72363   0.01642   0.20180   0.00000   0.22760   1.95123
   A89        2.25314  -0.08761  -0.33796   0.00000  -0.35728   1.89586
   A90        1.74443  -0.00456   0.17267   0.00000   0.20131   1.94574
   A91        1.96903   0.12762   0.01844   0.00000  -0.00027   1.96877
   A92        1.74677   0.02416   0.12151   0.00000   0.12702   1.87379
   A93        1.63810  -0.03257   0.23752   0.00000   0.25107   1.88917
   A94        2.14671  -0.06032  -0.25062   0.00000  -0.25929   1.88742
   A95        2.32773  -0.12358  -0.41238   0.00000  -0.42577   1.90196
   A96        1.56975   0.00342   0.34272   0.00000   0.35584   1.92560
   A97        1.71732   0.16489   0.20745   0.00000   0.19392   1.91124
   A98        1.82081   0.01843   0.06887   0.00000   0.06984   1.89065
   A99        1.86900  -0.03232   0.05918   0.00000   0.07146   1.94045
   A100       2.20760  -0.05783  -0.31473   0.00000  -0.31362   1.89398
   A101       1.92210  -1.41241   0.17347   0.00000   0.16825   2.09035
   A102       2.14742  -1.23641  -0.06510   0.00000  -0.05902   2.08840
   A103       2.20709   2.70898  -0.10428   0.00000  -0.10496   2.10213
   A104       1.91411   2.65559   0.94930   0.00000   1.00724   2.92135
   A105       2.07321   0.36028   0.02292   0.00000   0.02829   2.10150
   A106       2.12485  -0.15567  -0.02716   0.00000  -0.03370   2.09115
   A107       2.08036  -0.15586  -0.01154   0.00000  -0.01182   2.06854
   A108       1.78911  -0.03244  -0.06303   0.00000  -0.05901   1.73010
   A109       1.86445  -0.71203  -0.02722   0.00000  -0.02676   1.83770
   A110       1.71676   0.61805   0.15562   0.00000   0.14564   1.86241
   A111       2.05541   0.37816  -0.00476   0.00000   0.00273   2.05814
   A112       1.81327  -0.63558   0.10208   0.00000   0.09625   1.90951
   A113       2.16124   0.37139  -0.13547   0.00000  -0.13305   2.02819
    D1       -0.89200   0.01396  -0.03289   0.00000  -0.03322  -0.92522
    D2        1.14660  -0.06285   0.02943   0.00000   0.02700   1.17360
    D3       -3.09073   0.04546   0.02518   0.00000   0.02470  -3.06602
    D4       -3.03431   0.01657   0.01481   0.00000   0.01499  -3.01932
    D5       -0.99571  -0.06024   0.07713   0.00000   0.07521  -0.92050
    D6        1.05015   0.04807   0.07288   0.00000   0.07292   1.12307
    D7        1.20229   0.01474  -0.02939   0.00000  -0.02827   1.17402
    D8       -3.04229  -0.06207   0.03294   0.00000   0.03195  -3.01035
    D9       -0.99644   0.04624   0.02869   0.00000   0.02965  -0.96678
   D10       -1.02458   0.01549  -0.01590   0.00000  -0.01911  -1.04369
   D11        1.04816  -0.08379   0.01950   0.00000   0.01959   1.06775
   D12       -3.12585  -0.04216  -0.01437   0.00000  -0.01671   3.14063
   D13       -3.12840   0.08295  -0.03497   0.00000  -0.03715   3.11764
   D14       -1.05566  -0.01634   0.00044   0.00000   0.00155  -1.05411
   D15        1.05352   0.02530  -0.03343   0.00000  -0.03475   1.01877
   D16        1.17202  -0.00754  -0.06062   0.00000  -0.06329   1.10873
   D17       -3.03843  -0.10683  -0.02522   0.00000  -0.02459  -3.06301
   D18       -0.92925  -0.06519  -0.05909   0.00000  -0.06089  -0.99013
   D19       -1.26463  -0.37649   0.07839   0.00000   0.07509  -1.18954
   D20        1.86988  -0.31978   0.05331   0.00000   0.05152   1.92140
   D21        2.88931  -0.12762   0.07933   0.00000   0.07669   2.96599
   D22       -0.25937  -0.07090   0.05425   0.00000   0.05311  -0.20625
   D23        0.82253  -0.17116   0.09356   0.00000   0.09182   0.91435
   D24       -2.32615  -0.11445   0.06848   0.00000   0.06825  -2.25789
   D25       -3.10976   0.07156  -0.04136   0.00000  -0.03834   3.13509
   D26        0.03913   0.01072  -0.01622   0.00000  -0.01470   0.02444
   D27        2.96505  -0.23881   0.00541   0.00000   0.00443   2.96948
   D28       -0.18438  -0.17109  -0.02177   0.00000  -0.02099  -0.20537
   D29       -0.94564   0.08395  -0.15459   0.00000  -0.16688  -1.11252
   D30        0.87094   0.41958   0.20407   0.00000   0.20396   1.07490
   D31       -1.11466  -0.02910   0.11053   0.00000   0.11016  -1.00450
   D32        0.95793   0.06351   0.14199   0.00000   0.14085   1.09878
   D33        3.05205  -0.02280   0.07759   0.00000   0.07782   3.12986
   D34        3.09981  -0.03235   0.08880   0.00000   0.08909  -3.09428
   D35       -1.11079   0.06026   0.12026   0.00000   0.11979  -0.99100
   D36        0.98333  -0.02605   0.05586   0.00000   0.05675   1.04008
   D37        1.05871  -0.03595   0.05241   0.00000   0.05357   1.11228
   D38        3.13129   0.05666   0.08387   0.00000   0.08427  -3.06763
   D39       -1.05777  -0.02965   0.01947   0.00000   0.02123  -1.03654
   D40        2.19852   0.23332   0.07145   0.00000   0.06834   2.26686
   D41       -0.90449   0.14739   0.04843   0.00000   0.04689  -0.85760
   D42        0.11437   0.05630   0.03339   0.00000   0.03210   0.14647
   D43       -2.98863  -0.02963   0.01036   0.00000   0.01065  -2.97798
   D44       -1.91463   0.14209   0.04373   0.00000   0.04220  -1.87242
   D45        1.26556   0.05616   0.02071   0.00000   0.02075   1.28631
   D46       -3.04000  -0.19560  -0.09110   0.00000  -0.08648  -3.12648
   D47        0.01629   0.00342   0.00130   0.00000   0.00142   0.01770
   D48        0.06693  -0.12054  -0.06998   0.00000  -0.06674   0.00019
   D49        3.12322   0.07848   0.02242   0.00000   0.02115  -3.13881
   D50        3.06201   0.13603   0.06633   0.00000   0.06319   3.12520
   D51       -0.03647   0.07661   0.05455   0.00000   0.05263   0.01616
   D52       -0.04828   0.05923   0.04700   0.00000   0.04509  -0.00319
   D53        3.13643  -0.00019   0.03522   0.00000   0.03453  -3.11223
   D54       -0.06818   0.15711   0.07449   0.00000   0.07106   0.00289
   D55       -3.12981   0.30259   0.08171   0.00000   0.07593  -3.05388
   D56       -3.12993  -0.03032  -0.01180   0.00000  -0.01113  -3.14106
   D57        0.09163   0.11515  -0.00458   0.00000  -0.00627   0.08536
   D58        0.00393   0.04125   0.00141   0.00000   0.00122   0.00516
   D59       -3.10533  -0.07160  -0.03688   0.00000  -0.03494  -3.14027
   D60        3.10474   0.09676   0.01073   0.00000   0.00936   3.11410
   D61       -0.00453  -0.01608  -0.02756   0.00000  -0.02680  -0.03133
   D62        0.03990  -0.12291  -0.04700   0.00000  -0.04482  -0.00492
   D63        3.11069  -0.20130  -0.06162   0.00000  -0.05713   3.05356
   D64       -3.13659  -0.00017  -0.00598   0.00000  -0.00599   3.14061
   D65       -0.06580  -0.07856  -0.02061   0.00000  -0.01830  -0.08410
   D66        2.47421   0.15772  -0.01067   0.00000  -0.00400   2.47021
   D67        0.30222   0.07957   0.03534   0.00000   0.03195   0.33417
   D68       -1.95314  -0.34549   0.12318   0.00000   0.12204  -1.83110
   D69       -0.58253   0.29749   0.00720   0.00000   0.01087  -0.57166
   D70       -2.75452   0.21933   0.05322   0.00000   0.04682  -2.70770
   D71        1.27331  -0.20573   0.14105   0.00000   0.13691   1.41021
   D72       -1.00967   0.01487  -0.02540   0.00000  -0.02598  -1.03564
   D73       -3.10648  -0.01149  -0.03441   0.00000  -0.03304  -3.13952
   D74        1.14980  -0.00358  -0.03425   0.00000  -0.03097   1.11883
   D75        1.09042   0.01500  -0.01698   0.00000  -0.01984   1.07059
   D76       -1.00639  -0.01135  -0.02599   0.00000  -0.02690  -1.03329
   D77       -3.03329  -0.00345  -0.02584   0.00000  -0.02483  -3.05813
   D78       -3.09883   0.01459  -0.02527   0.00000  -0.02468  -3.12351
   D79        1.08754  -0.01176  -0.03428   0.00000  -0.03175   1.05580
   D80       -0.93936  -0.00386  -0.03412   0.00000  -0.02968  -0.96904
   D81       -1.70421  -0.07989  -0.06484   0.00000  -0.06098  -1.76518
   D82        1.34711  -0.05282  -0.03783   0.00000  -0.03339   1.31372
   D83        0.38657  -0.02670  -0.04092   0.00000  -0.04044   0.34613
   D84       -2.84529   0.00037  -0.01391   0.00000  -0.01285  -2.85814
   D85        2.42887  -0.04059  -0.06108   0.00000  -0.05820   2.37068
   D86       -0.80300  -0.01353  -0.03407   0.00000  -0.03060  -0.83360
   D87        3.04413   0.07582   0.02852   0.00000   0.02913   3.07327
   D88       -0.09029   0.00090   0.00681   0.00000   0.00719  -0.08310
   D89       -0.02293   0.06176   0.00871   0.00000   0.00856  -0.01437
   D90        3.12583  -0.01316  -0.01301   0.00000  -0.01338   3.11245
   D91       -3.05558  -0.06585  -0.02838   0.00000  -0.02909  -3.08467
   D92        0.08381  -0.02509  -0.00839   0.00000  -0.00934   0.07447
   D93        0.01280  -0.03569  -0.00364   0.00000  -0.00403   0.00877
   D94       -3.13100   0.00507   0.01635   0.00000   0.01573  -3.11527
   D95        0.02505  -0.06714  -0.01082   0.00000  -0.01020   0.01485
   D96       -2.74186  -0.08141   0.09674   0.00000   0.09319  -2.64867
   D97       -3.12311   0.00156   0.00910   0.00000   0.00993  -3.11319
   D98        0.39317  -0.01270   0.11666   0.00000   0.11331   0.50648
   D99        0.00214  -0.00341  -0.00275   0.00000  -0.00199   0.00016
   D100       3.12417   0.06345   0.00976   0.00000   0.00885   3.13301
   D101      -3.13725  -0.04407  -0.02278   0.00000  -0.02184   3.12410
   D102      -0.01522   0.02280  -0.01027   0.00000  -0.01100  -0.02623
   D103      -0.01604   0.04081   0.00787   0.00000   0.00706  -0.00898
   D104       2.72553   0.17881  -0.05137   0.00000  -0.05293   2.67259
   D105      -3.13795  -0.02643  -0.00465   0.00000  -0.00378   3.14145
   D106      -0.39639   0.11157  -0.06388   0.00000  -0.06378  -0.46016
   D107       1.22416   0.41969  -0.03398   0.00000  -0.03597   1.18820
   D108      -3.01935  -0.29262  -0.11100   0.00000  -0.10695  -3.12631
   D109      -0.55652  -0.05262  -0.20915   0.00000  -0.20006  -0.75658
   D110      -1.46544   0.34717   0.06306   0.00000   0.05958  -1.40586
   D111       0.57423  -0.36514  -0.01396   0.00000  -0.01140   0.56283
   D112       3.03707  -0.12513  -0.11211   0.00000  -0.10451   2.93255
   D113      -0.81085   0.21477   0.00461   0.00000   0.00791  -0.80294
   D114       1.72994   0.41874   0.10361   0.00000   0.10698   1.83692
   D115       2.13359   0.36839   0.38051   0.00000   0.38678   2.52037
   D116      -0.41999   0.12154   0.20005   0.00000   0.20506  -0.21493
   D117       2.97082   0.43538  -0.18505   0.00000  -0.18211   2.78871
   D118       0.97217   0.77022  -0.08585   0.00000  -0.09164   0.88052
   D119      -1.34572   0.88742  -0.08448   0.00000  -0.09232  -1.43803
   D120      -0.77842   0.83616  -0.06572   0.00000  -0.06402  -0.84244
   D121      -2.77708   1.17099   0.03348   0.00000   0.02645  -2.75063
   D122       1.18823   1.28820   0.03485   0.00000   0.02577   1.21400
   D123       3.09371  -0.01127  -0.01201   0.00000  -0.01779   3.07593
   D124       1.14225   0.00456  -0.10987   0.00000  -0.12756   1.01469
   D125      -1.16768   0.00405   0.06919   0.00000   0.05483  -1.11285
   D126      -1.17065  -0.00575   0.08301   0.00000   0.09003  -1.08062
   D127      -3.12211   0.01008  -0.01485   0.00000  -0.01974   3.14133
   D128       0.85114   0.00958   0.16421   0.00000   0.16265   1.01379
   D129       1.11061  -0.01535  -0.12360   0.00000  -0.11327   0.99735
   D130      -0.84085   0.00048  -0.22145   0.00000  -0.22304  -1.06389
   D131       3.13241  -0.00003  -0.04240   0.00000  -0.04065   3.09176
   D132      -1.39480   0.04463   0.30573   0.00000   0.34537  -1.04943
   D133       2.97134   0.05706   0.15003   0.00000   0.18872  -3.12312
   D134       0.75590   0.09715   0.28306   0.00000   0.32066   1.07656
   D135       0.97128  -0.01573   0.06468   0.00000   0.07755   1.04882
   D136      -0.94576  -0.00330  -0.09101   0.00000  -0.07910  -1.02486
   D137       3.12197   0.03679   0.04202   0.00000   0.05284  -3.10837
   D138       2.79784  -0.02322   0.25385   0.00000   0.27581   3.07365
   D139       0.88079  -0.01079   0.09816   0.00000   0.11917   0.99996
   D140      -1.33465   0.02930   0.23119   0.00000   0.25111  -1.08354
   D141       0.76180   0.46238   0.51356   0.00000   0.54231   1.30411
   D142      -2.26389  -0.26015   0.47315   0.00000   0.49910  -1.76479
   D143      -3.06933   0.40268   0.18194   0.00000   0.19296  -2.87637
   D144       0.18816  -0.31985   0.14153   0.00000   0.14975   0.33791
   D145      -0.91704   0.34598   0.09815   0.00000   0.11829  -0.79876
   D146       2.34045  -0.37656   0.05775   0.00000   0.07507   2.41552
   D147       2.69699   2.16541   0.76924   0.00000   0.76830  -2.81789
   D148      -0.56542   2.57830   0.81367   0.00000   0.81586   0.25043
   D149       2.92463   0.80123  -0.07053   0.00000  -0.08069   2.84394
   D150      -0.11135   0.27098   0.04338   0.00000   0.04073  -0.07062
   D151      -0.08155   0.29889  -0.13012   0.00000  -0.14292  -0.22446
   D152      -3.11753  -0.23137  -0.01621   0.00000  -0.02149  -3.13902
   D153       2.17638   3.13092  -0.50858   0.00000  -0.46933   1.70705
   D154      -2.27105   3.14032  -0.48586   0.00000  -0.44910  -2.72015
   D155       0.13801   3.36317  -0.51803   0.00000  -0.47375  -0.33574
         Item               Value     Threshold  Converged?
 Maximum Force            3.352410     0.000450     NO 
 RMS     Force            0.482098     0.000300     NO 
 Maximum Displacement     4.608684     0.001800     NO 
 RMS     Displacement     0.722501     0.001200     NO 
 Predicted change in Energy=-1.041047D+00
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.163334    0.751666    1.085902
      2          6           0       -4.671938    1.296473   -0.270789
      3          6           0       -4.799193    0.219879   -1.387848
      4          6           0       -3.482608   -0.467448   -1.708275
      5          8           0       -2.565475    0.323460   -2.298929
      6          8           0       -3.262690   -1.671130   -1.410349
      7          6           0       -1.276953    5.019150    1.739945
      8          6           0       -0.980707    4.560145    0.286743
      9          6           0       -0.302095    3.221745    0.233338
     10          6           0       -0.575828    2.073046   -0.490227
     11          7           0        0.823533    2.906712    1.012668
     12          6           0        1.192800    1.616255    0.756538
     13          7           0        0.363421    1.082591   -0.156706
     14          6           0        6.024975    1.169649    1.227528
     15          6           0        5.893886   -0.292501    0.735821
     16          6           0        4.692431   -0.503152   -0.145553
     17          6           0        3.447031   -1.047160    0.105452
     18          7           0        4.625314   -0.074530   -1.479967
     19          6           0        3.379423   -0.351399   -1.978432
     20          7           0        2.634827   -0.938620   -1.032352
     21          1           0       -4.769902   -0.100081    1.418220
     22          1           0       -4.213926    1.527437    1.858550
     23          1           0       -3.119364    0.419346    1.011222
     24          1           0       -5.666855    1.743907   -0.137278
     25          1           0       -4.008812    2.096732   -0.625958
     26          1           0       -5.520028   -0.547340   -1.083956
     27          1           0       -5.164776    0.702379   -2.301212
     28          1           0       -1.899788    4.284788    2.274651
     29          1           0       -1.814173    5.975031    1.732425
     30          1           0       -0.354532    5.174491    2.324950
     31          1           0       -1.917733    4.490709   -0.280218
     32          1           0       -0.367632    5.318713   -0.225063
     33          1           0       -1.359882    1.889745   -1.211768
     34          1           0        1.268212    3.526588    1.677934
     35          1           0        2.029218    1.121389    1.224813
     36          1           0        6.111145    1.871731    0.392648
     37          1           0        5.153902    1.458281    1.828076
     38          1           0        6.921512    1.279642    1.849102
     39          1           0        5.808657   -0.955989    1.600782
     40          1           0        6.811560   -0.589694    0.210164
     41          1           0        3.089780   -1.512315    1.006524
     42          1           0        5.383477    0.354749   -1.993123
     43          1           0        3.054590   -0.120180   -2.977890
     44          8           0       -0.348524   -0.684564   -2.702673
     45          1           0       -0.264325   -1.239920   -3.491006
     46          1           0       -1.577317   -0.120833   -2.553030
     47          6           0       -2.351666   -1.697220    3.365898
     48          1           0       -2.688884   -1.376508    2.365363
     49          1           0       -2.976133   -2.574578    3.699158
     50          1           0       -2.586100   -0.877165    4.074045
     51          6           0       -0.806057   -2.017150    3.330344
     52          1           0       -0.470426   -2.273058    4.365828
     53          1           0       -0.204302   -1.119206    2.992286
     54          6           0       -0.453829   -3.230109    2.382635
     55          1           0       -0.977250   -4.127387    2.741171
     56          1           0        0.634170   -3.430534    2.403033
     57          6           0       -0.859290   -2.890171    0.944130
     58          8           0       -0.169214   -2.087845    0.277599
     59          7           0       -1.997434   -3.390649    0.439178
     60          1           0       -2.422218   -2.975019   -0.414855
     61          1           0       -2.548165   -4.035784    0.986249
     62         30           0        0.560121   -0.799605   -1.014189
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1740997      0.1074979      0.0920213
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2959.2684603916 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19711 LenP2D=   74104.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.66D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Lowest energy guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999950    0.004497   -0.002091   -0.008705 Ang=   1.15 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997632    0.032253   -0.003957   -0.060616 Ang=   7.89 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.47836554     A.U. after   12 cycles
            NFock= 12  Conv=0.55D-08     -V/T= 1.9698
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19711 LenP2D=   74104.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000151612   -0.000354194   -0.000138996
      3        6          -0.000430800    0.000678686    0.000785209
      4        6           0.002705974    0.002204657    0.000248291
      5        8           0.001472651    0.000815536    0.000424814
      6        8           0.001852510   -0.005305547    0.002764590
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000668871    0.000856294    0.001483497
      9        6          -0.000375908    0.000399593   -0.000232530
     10        6           0.000808251   -0.000096646   -0.000147090
     11        7          -0.001190963    0.001537545    0.000382112
     12        6          -0.000564774   -0.000758467   -0.000801454
     13        7           0.002010369   -0.001459678    0.001352231
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000556056   -0.001383352   -0.001980017
     16        6           0.003073985   -0.000810966   -0.000358629
     17        6          -0.002916566   -0.001590204    0.002709004
     18        7           0.000210869   -0.000078495   -0.000401590
     19        6           0.002845604    0.000279678   -0.000826302
     20        7          -0.002267102    0.001759413    0.000575077
     21        1          -0.000327093   -0.000150514    0.000326191
     22        1          -0.000246485    0.000795254    0.000673034
     23        1          -0.000252630   -0.000187387   -0.000271894
     24        1           0.000358130    0.000004731    0.000482648
     25        1           0.000062306    0.000154420    0.000224950
     26        1           0.000866046   -0.000252292   -0.000304453
     27        1          -0.000410805    0.000467671   -0.000733523
     28        1           0.002212146    0.001656485   -0.001838155
     29        1           0.000272953   -0.000393735    0.000053996
     30        1          -0.001815681   -0.000262997   -0.001902623
     31        1           0.000926966    0.000029117    0.001077616
     32        1          -0.000604892   -0.000457352    0.001052622
     33        1           0.000404640   -0.000154998    0.001061273
     34        1          -0.000176144    0.000153101   -0.000350392
     35        1          -0.000544615    0.000305748   -0.000862925
     36        1           0.000487426    0.001449244   -0.001562410
     37        1           0.000123493    0.000343959    0.000316645
     38        1          -0.000622999    0.000170464    0.000010043
     39        1          -0.000470194   -0.001232876    0.000888706
     40        1          -0.000107821    0.000039194   -0.000603289
     41        1          -0.000870082   -0.000928690    0.002056403
     42        1           0.001169627    0.000506523   -0.001292225
     43        1           0.000091536    0.000928696   -0.001746226
     44        8          -0.003323980    0.006527694    0.002006205
     45        1           0.000656136   -0.002723901   -0.002473890
     46        1          -0.002410954   -0.005689624    0.000476766
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.002182706   -0.002512087    0.005939385
     49        1           0.014140121    0.009803457   -0.005413022
     50        1           0.005378505   -0.004721068   -0.003788802
     51        6          -0.000888293    0.004079358    0.005003518
     52        1           0.000036492    0.002247865   -0.012549025
     53        1          -0.014873394   -0.013258104    0.005154763
     54        6          -0.000807910    0.003710724    0.000856519
     55        1           0.000983596    0.000690742   -0.001554018
     56        1          -0.006637153    0.002151126   -0.000822066
     57        6          -0.021968905   -0.020380817    0.018482112
     58        8           0.030830224    0.023017240   -0.010252710
     59        7          -0.006304649    0.000764094   -0.005334347
     60        1           0.002797426   -0.000953442    0.004879863
     61        1          -0.002570628   -0.001416340    0.000464507
     62       30          -0.002008267    0.001146515   -0.004236832
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.030830224 RMS     0.004851967

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.037270977 RMS     0.003639470
 Search for a local minimum.
 Step number  69 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   69   65
 ITU=  0  0  0 -1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0 -1  1  1  1  0  1  0  1  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.03169358 RMS(Int)=  0.00038418
 Iteration  2 RMS(Cart)=  0.00068900 RMS(Int)=  0.00001208
 Iteration  3 RMS(Cart)=  0.00000084 RMS(Int)=  0.00001207
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41429   0.00044   0.00000   0.00000   0.00000  -8.41429
    Y1        1.14102   0.00005   0.00000   0.00000   0.00000   1.14102
    Z1        1.49726   0.00323   0.00000   0.00000   0.00000   1.49726
    X7       -2.79384   0.00027   0.00000   0.00000   0.00000  -2.79384
    Y7        8.99131   0.00090   0.00000   0.00000   0.00000   8.99131
    Z7        3.25693  -0.00082   0.00000   0.00000   0.00000   3.25693
   X14       10.67123   0.00071   0.00000   0.00000   0.00000  10.67123
   Y14        1.10937  -0.00064   0.00000   0.00000   0.00000   1.10937
   Z14        4.16554  -0.00251   0.00000   0.00000   0.00000   4.16554
   X47       -5.76924  -0.00389   0.00000   0.00000   0.00000  -5.76924
   Y47       -3.52335   0.00185   0.00000   0.00000   0.00000  -3.52335
   Z47        6.28763  -0.00047   0.00000   0.00000   0.00000   6.28763
    R1        2.92517  -0.00269   0.00000  -0.00364  -0.00364   2.92153
    R2        2.07339   0.00040   0.00000   0.00053   0.00053   2.07392
    R3        2.07127   0.00106   0.00000   0.00142   0.00143   2.07270
    R4        2.07516  -0.00019   0.00000  -0.00025  -0.00025   2.07491
    R5        2.94159  -0.00124   0.00000  -0.00166  -0.00167   2.93992
    R6        2.07688  -0.00032   0.00000  -0.00043  -0.00043   2.07645
    R7        2.07551   0.00009   0.00000   0.00012   0.00012   2.07564
    R8        2.87119   0.00092   0.00000   0.00127   0.00127   2.87246
    R9        2.07059  -0.00052   0.00000  -0.00069  -0.00069   2.06990
   R10        2.07069   0.00093   0.00000   0.00125   0.00125   2.07194
   R11        2.54626  -0.00065   0.00000  -0.00088  -0.00088   2.54538
   R12        2.37984   0.00489   0.00000   0.00658   0.00658   2.38642
   R13        2.10297  -0.00305   0.00000  -0.00410  -0.00410   2.09887
   R14        6.94465  -0.00141   0.00000  -0.00187  -0.00187   6.94278
   R15        2.93379  -0.00266   0.00000  -0.00358  -0.00357   2.93022
   R16        2.08138  -0.00326   0.00000  -0.00438  -0.00440   2.07698
   R17        2.07213  -0.00048   0.00000  -0.00064  -0.00063   2.07150
   R18        2.08489  -0.00262   0.00000  -0.00352  -0.00352   2.08137
   R19        2.83754   0.00043   0.00000   0.00057   0.00056   2.83810
   R20        2.07378  -0.00140   0.00000  -0.00187  -0.00187   2.07191
   R21        2.08147  -0.00111   0.00000  -0.00149  -0.00149   2.07998
   R22        2.61711   0.00031   0.00000   0.00041   0.00040   2.61751
   R23        2.65481  -0.00111   0.00000  -0.00149  -0.00149   2.65332
   R24        2.65534   0.00017   0.00000   0.00022   0.00022   2.65555
   R25        2.04314  -0.00103   0.00000  -0.00139  -0.00139   2.04176
   R26        2.58225   0.00199   0.00000   0.00267   0.00267   2.58492
   R27        1.91280  -0.00022   0.00000  -0.00029  -0.00029   1.91250
   R28        2.54003  -0.00097   0.00000  -0.00130  -0.00130   2.53874
   R29        2.03860  -0.00099   0.00000  -0.00133  -0.00133   2.03727
   R30        3.92619   0.00081   0.00000   0.00108   0.00107   3.92726
   R31        2.92562   0.00280   0.00000   0.00374   0.00373   2.92935
   R32        2.06782   0.00218   0.00000   0.00293   0.00294   2.07076
   R33        2.07245   0.00014   0.00000   0.00019   0.00018   2.07263
   R34        2.07202  -0.00044   0.00000  -0.00060  -0.00059   2.07143
   R35        2.84383  -0.00163   0.00000  -0.00223  -0.00223   2.84159
   R36        2.06633   0.00151   0.00000   0.00203   0.00203   2.06836
   R37        2.07592   0.00011   0.00000   0.00015   0.00015   2.07607
   R38        2.61163   0.00209   0.00000   0.00273   0.00271   2.61434
   R39        2.65160   0.00195   0.00000   0.00265   0.00265   2.65426
   R40        2.64970   0.00138   0.00000   0.00179   0.00179   2.65149
   R41        2.03172   0.00240   0.00000   0.00323   0.00323   2.03495
   R42        2.58925   0.00043   0.00000   0.00062   0.00062   2.58987
   R43        1.91079   0.00170   0.00000   0.00228   0.00228   1.91307
   R44        2.53133   0.00425   0.00000   0.00570   0.00570   2.53703
   R45        2.03345   0.00186   0.00000   0.00249   0.00249   2.03594
   R46        3.92957  -0.00049   0.00000  -0.00072  -0.00073   3.92884
   R47        1.82921   0.00366   0.00000   0.00490   0.00490   1.83411
   R48        2.57039  -0.00354   0.00000  -0.00476  -0.00475   2.56563
   R49        3.62997  -0.00145   0.00000  -0.00193  -0.00193   3.62805
   R50        2.08525  -0.00592   0.00000  -0.00795  -0.00796   2.07729
   R51        2.13026  -0.01739   0.00000  -0.02336  -0.02333   2.10694
   R52        2.09489  -0.00723   0.00000  -0.00970  -0.00971   2.08518
   R53        2.98345  -0.01999   0.00000  -0.02693  -0.02695   2.95650
   R54        2.11308  -0.01254   0.00000  -0.01684  -0.01684   2.09625
   R55        2.14023  -0.02028   0.00000  -0.02724  -0.02724   2.11299
   R56        2.98402  -0.00922   0.00000  -0.01240  -0.01239   2.97164
   R57        2.07666  -0.00152   0.00000  -0.00204  -0.00204   2.07462
   R58        2.09097  -0.00700   0.00000  -0.00940  -0.00940   2.08157
   R59        2.89644  -0.00670   0.00000  -0.00897  -0.00898   2.88746
   R60        2.36344   0.03727   0.00000   0.05000   0.04997   2.41341
   R61        2.53592   0.00548   0.00000   0.00736   0.00736   2.54327
   R62        3.71282  -0.00078   0.00000  -0.00108  -0.00111   3.71171
   R63        1.96619  -0.00543   0.00000  -0.00730  -0.00730   1.95889
   R64        1.90740   0.00271   0.00000   0.00365   0.00365   1.91104
    A1        1.93589   0.00024   0.00000   0.00032   0.00032   1.93622
    A2        1.93217  -0.00011   0.00000  -0.00015  -0.00015   1.93202
    A3        1.93828  -0.00024   0.00000  -0.00032  -0.00032   1.93796
    A4        1.88643  -0.00014   0.00000  -0.00019  -0.00019   1.88624
    A5        1.88730  -0.00001   0.00000  -0.00002  -0.00002   1.88728
    A6        1.88180   0.00027   0.00000   0.00036   0.00036   1.88216
    A7        1.99588  -0.00116   0.00000  -0.00153  -0.00153   1.99435
    A8        1.91161  -0.00028   0.00000  -0.00039  -0.00039   1.91122
    A9        1.91930   0.00049   0.00000   0.00065   0.00065   1.91995
   A10        1.86998   0.00082   0.00000   0.00110   0.00110   1.87108
   A11        1.89782   0.00037   0.00000   0.00049   0.00049   1.89832
   A12        1.86421  -0.00018   0.00000  -0.00024  -0.00024   1.86396
   A13        1.97510   0.00162   0.00000   0.00226   0.00226   1.97736
   A14        1.91668   0.00027   0.00000   0.00035   0.00034   1.91702
   A15        1.89747  -0.00075   0.00000  -0.00105  -0.00104   1.89643
   A16        1.88789  -0.00094   0.00000  -0.00129  -0.00129   1.88660
   A17        1.88863  -0.00042   0.00000  -0.00060  -0.00060   1.88803
   A18        1.89654   0.00019   0.00000   0.00027   0.00027   1.89681
   A19        2.00064  -0.00260   0.00000  -0.00351  -0.00351   1.99713
   A20        2.13389   0.00130   0.00000   0.00179   0.00178   2.13568
   A21        2.14823   0.00133   0.00000   0.00176   0.00176   2.14999
   A22        2.06025  -0.00129   0.00000  -0.00171  -0.00172   2.05853
   A23        1.46700  -0.00221   0.00000  -0.00299  -0.00299   1.46401
   A24        1.94464  -0.00080   0.00000  -0.00108  -0.00107   1.94357
   A25        1.92282   0.00023   0.00000   0.00031   0.00030   1.92312
   A26        1.95888  -0.00029   0.00000  -0.00039  -0.00040   1.95849
   A27        1.88337   0.00034   0.00000   0.00046   0.00046   1.88383
   A28        1.88520   0.00052   0.00000   0.00070   0.00071   1.88590
   A29        1.86556   0.00007   0.00000   0.00009   0.00009   1.86565
   A30        1.96390   0.00147   0.00000   0.00197   0.00195   1.96585
   A31        1.91705  -0.00062   0.00000  -0.00084  -0.00084   1.91621
   A32        1.91509  -0.00076   0.00000  -0.00102  -0.00100   1.91409
   A33        1.88717  -0.00040   0.00000  -0.00053  -0.00053   1.88664
   A34        1.92387  -0.00019   0.00000  -0.00025  -0.00025   1.92362
   A35        1.85331   0.00044   0.00000   0.00060   0.00059   1.85390
   A36        2.30307   0.00073   0.00000   0.00097   0.00097   2.30405
   A37        2.14392   0.00007   0.00000   0.00009   0.00009   2.14401
   A38        1.83610  -0.00079   0.00000  -0.00107  -0.00106   1.83503
   A39        1.90554   0.00149   0.00000   0.00199   0.00199   1.90753
   A40        2.25573  -0.00054   0.00000  -0.00072  -0.00072   2.25501
   A41        2.12191  -0.00095   0.00000  -0.00127  -0.00127   2.12064
   A42        1.90108  -0.00006   0.00000  -0.00009  -0.00009   1.90099
   A43        2.18862  -0.00028   0.00000  -0.00037  -0.00037   2.18825
   A44        2.19298   0.00035   0.00000   0.00047   0.00047   2.19345
   A45        1.91299   0.00063   0.00000   0.00084   0.00084   1.91383
   A46        2.16683  -0.00001   0.00000  -0.00002  -0.00002   2.16682
   A47        2.20335  -0.00061   0.00000  -0.00082  -0.00082   2.20253
   A48        1.86906  -0.00125   0.00000  -0.00168  -0.00168   1.86738
   A49        2.21917  -0.00150   0.00000  -0.00201  -0.00202   2.21715
   A50        2.19159   0.00278   0.00000   0.00373   0.00374   2.19532
   A51        1.95014   0.00010   0.00000   0.00014   0.00014   1.95027
   A52        1.93395   0.00047   0.00000   0.00062   0.00063   1.93459
   A53        1.92199   0.00025   0.00000   0.00033   0.00033   1.92233
   A54        1.88756  -0.00022   0.00000  -0.00030  -0.00030   1.88726
   A55        1.87944  -0.00012   0.00000  -0.00016  -0.00017   1.87927
   A56        1.88874  -0.00052   0.00000  -0.00070  -0.00070   1.88804
   A57        1.96689  -0.00040   0.00000  -0.00062  -0.00063   1.96626
   A58        1.90544   0.00002   0.00000   0.00002   0.00002   1.90545
   A59        1.91426   0.00073   0.00000   0.00102   0.00103   1.91529
   A60        1.89244  -0.00013   0.00000  -0.00016  -0.00015   1.89229
   A61        1.92710  -0.00021   0.00000  -0.00026  -0.00026   1.92684
   A62        1.85404   0.00002   0.00000   0.00002   0.00002   1.85406
   A63        2.30255  -0.00235   0.00000  -0.00326  -0.00327   2.29928
   A64        2.15604   0.00085   0.00000   0.00124   0.00126   2.15730
   A65        1.82333   0.00149   0.00000   0.00200   0.00200   1.82534
   A66        1.92212  -0.00140   0.00000  -0.00186  -0.00186   1.92026
   A67        2.24204   0.00042   0.00000   0.00056   0.00056   2.24259
   A68        2.11894   0.00097   0.00000   0.00130   0.00129   2.12023
   A69        1.90471  -0.00039   0.00000  -0.00054  -0.00054   1.90417
   A70        2.18517   0.00078   0.00000   0.00106   0.00106   2.18623
   A71        2.19316  -0.00039   0.00000  -0.00052  -0.00052   2.19264
   A72        1.91462  -0.00030   0.00000  -0.00045  -0.00046   1.91416
   A73        2.17605  -0.00043   0.00000  -0.00056  -0.00055   2.17550
   A74        2.19248   0.00073   0.00000   0.00101   0.00101   2.19349
   A75        1.85988   0.00060   0.00000   0.00085   0.00085   1.86073
   A76        2.18465  -0.00285   0.00000  -0.00398  -0.00400   2.18065
   A77        2.13112   0.00257   0.00000   0.00356   0.00357   2.13470
   A78        1.98883   0.00046   0.00000   0.00060   0.00059   1.98942
   A79        2.26578  -0.00229   0.00000  -0.00322  -0.00321   2.26256
   A80        1.93419   0.00029   0.00000   0.00056   0.00055   1.93474
   A81        1.08745  -0.00163   0.00000  -0.00216  -0.00215   1.08530
   A82        3.02123   0.00096   0.00000   0.00140   0.00140   3.02263
   A83        1.90177  -0.00058   0.00000  -0.00077  -0.00077   1.90100
   A84        1.87505   0.00014   0.00000   0.00019   0.00021   1.87526
   A85        1.91522   0.00610   0.00000   0.00820   0.00822   1.92345
   A86        1.84392   0.00530   0.00000   0.00711   0.00707   1.85099
   A87        1.97280  -0.00639   0.00000  -0.00858  -0.00859   1.96420
   A88        1.95123  -0.00438   0.00000  -0.00588  -0.00588   1.94535
   A89        1.89586   0.00150   0.00000   0.00201   0.00202   1.89788
   A90        1.94574  -0.00469   0.00000  -0.00632  -0.00635   1.93939
   A91        1.96877   0.00409   0.00000   0.00553   0.00557   1.97434
   A92        1.87379   0.00053   0.00000   0.00071   0.00072   1.87451
   A93        1.88917  -0.00280   0.00000  -0.00376  -0.00378   1.88539
   A94        1.88742   0.00123   0.00000   0.00164   0.00164   1.88905
   A95        1.90196   0.00207   0.00000   0.00281   0.00284   1.90480
   A96        1.92560  -0.00345   0.00000  -0.00470  -0.00471   1.92089
   A97        1.91124   0.00331   0.00000   0.00452   0.00449   1.91572
   A98        1.89065   0.00051   0.00000   0.00069   0.00069   1.89134
   A99        1.94045  -0.00207   0.00000  -0.00281  -0.00282   1.93763
   A100       1.89398  -0.00049   0.00000  -0.00068  -0.00065   1.89333
   A101       2.09035   0.00071   0.00000   0.00079   0.00075   2.09110
   A102       2.08840  -0.00055   0.00000  -0.00065  -0.00062   2.08777
   A103       2.10213  -0.00020   0.00000  -0.00020  -0.00018   2.10195
   A104       2.92135  -0.02137   0.00000  -0.02836  -0.02833   2.89302
   A105       2.10150  -0.00305   0.00000  -0.00409  -0.00409   2.09741
   A106       2.09115   0.00257   0.00000   0.00345   0.00345   2.09460
   A107       2.06854   0.00037   0.00000   0.00050   0.00050   2.06904
   A108       1.73010  -0.00078   0.00000  -0.00107  -0.00105   1.72905
   A109       1.83770   0.00378   0.00000   0.00507   0.00507   1.84277
   A110       1.86241  -0.00127   0.00000  -0.00171  -0.00177   1.86064
   A111       2.05814   0.00185   0.00000   0.00253   0.00252   2.06066
   A112       1.90951   0.00193   0.00000   0.00243   0.00242   1.91194
   A113       2.02819  -0.00500   0.00000  -0.00659  -0.00656   2.02163
    D1       -0.92522  -0.00013   0.00000  -0.00018  -0.00018  -0.92540
    D2        1.17360  -0.00006   0.00000  -0.00008  -0.00008   1.17352
    D3       -3.06602  -0.00016   0.00000  -0.00022  -0.00022  -3.06625
    D4       -3.01932  -0.00004   0.00000  -0.00006  -0.00006  -3.01937
    D5       -0.92050   0.00003   0.00000   0.00004   0.00004  -0.92046
    D6        1.12307  -0.00007   0.00000  -0.00010  -0.00010   1.12296
    D7        1.17402  -0.00015   0.00000  -0.00020  -0.00020   1.17383
    D8       -3.01035  -0.00008   0.00000  -0.00010  -0.00010  -3.01045
    D9       -0.96678  -0.00018   0.00000  -0.00025  -0.00024  -0.96702
   D10       -1.04369  -0.00045   0.00000  -0.00062  -0.00062  -1.04431
   D11        1.06775  -0.00037   0.00000  -0.00049  -0.00049   1.06726
   D12        3.14063  -0.00043   0.00000  -0.00059  -0.00059   3.14004
   D13        3.11764   0.00006   0.00000   0.00006   0.00006   3.11770
   D14       -1.05411   0.00014   0.00000   0.00019   0.00019  -1.05392
   D15        1.01877   0.00008   0.00000   0.00010   0.00010   1.01887
   D16        1.10873  -0.00034   0.00000  -0.00047  -0.00047   1.10826
   D17       -3.06301  -0.00026   0.00000  -0.00034  -0.00034  -3.06335
   D18       -0.99013  -0.00032   0.00000  -0.00044  -0.00044  -0.99057
   D19       -1.18954  -0.00006   0.00000  -0.00007  -0.00007  -1.18961
   D20        1.92140   0.00093   0.00000   0.00129   0.00128   1.92268
   D21        2.96599  -0.00078   0.00000  -0.00107  -0.00107   2.96492
   D22       -0.20625   0.00020   0.00000   0.00029   0.00028  -0.20597
   D23        0.91435  -0.00027   0.00000  -0.00036  -0.00036   0.91399
   D24       -2.25789   0.00072   0.00000   0.00099   0.00099  -2.25690
   D25        3.13509   0.00243   0.00000   0.00330   0.00330   3.13839
   D26        0.02444   0.00143   0.00000   0.00194   0.00194   0.02637
   D27        2.96948  -0.00322   0.00000  -0.00441  -0.00442   2.96507
   D28       -0.20537  -0.00222   0.00000  -0.00303  -0.00303  -0.20840
   D29       -1.11252   0.00276   0.00000   0.00372   0.00372  -1.10881
   D30        1.07490   0.00185   0.00000   0.00257   0.00256   1.07746
   D31       -1.00450   0.00015   0.00000   0.00020   0.00021  -1.00429
   D32        1.09878   0.00019   0.00000   0.00025   0.00025   1.09902
   D33        3.12986  -0.00008   0.00000  -0.00010  -0.00010   3.12976
   D34       -3.09428   0.00009   0.00000   0.00012   0.00012  -3.09416
   D35       -0.99100   0.00013   0.00000   0.00017   0.00016  -0.99085
   D36        1.04008  -0.00014   0.00000  -0.00018  -0.00019   1.03989
   D37        1.11228   0.00004   0.00000   0.00005   0.00007   1.11235
   D38       -3.06763   0.00008   0.00000   0.00010   0.00011  -3.06752
   D39       -1.03654  -0.00019   0.00000  -0.00025  -0.00024  -1.03678
   D40        2.26686  -0.00020   0.00000  -0.00026  -0.00028   2.26658
   D41       -0.85760  -0.00016   0.00000  -0.00022  -0.00023  -0.85783
   D42        0.14647  -0.00008   0.00000  -0.00010  -0.00011   0.14636
   D43       -2.97798  -0.00004   0.00000  -0.00006  -0.00006  -2.97804
   D44       -1.87242  -0.00028   0.00000  -0.00037  -0.00038  -1.87281
   D45        1.28631  -0.00025   0.00000  -0.00033  -0.00033   1.28598
   D46       -3.12648   0.00012   0.00000   0.00016   0.00018  -3.12630
   D47        0.01770  -0.00036   0.00000  -0.00048  -0.00048   0.01722
   D48        0.00019   0.00009   0.00000   0.00013   0.00014   0.00033
   D49       -3.13881  -0.00038   0.00000  -0.00051  -0.00052  -3.13933
   D50        3.12520   0.00005   0.00000   0.00007   0.00006   3.12526
   D51        0.01616  -0.00011   0.00000  -0.00015  -0.00015   0.01600
   D52       -0.00319   0.00006   0.00000   0.00009   0.00008  -0.00311
   D53       -3.11223  -0.00010   0.00000  -0.00013  -0.00013  -3.11236
   D54        0.00289  -0.00022   0.00000  -0.00029  -0.00031   0.00258
   D55       -3.05388  -0.00067   0.00000  -0.00090  -0.00092  -3.05480
   D56       -3.14106   0.00022   0.00000   0.00029   0.00029  -3.14076
   D57        0.08536  -0.00023   0.00000  -0.00031  -0.00032   0.08504
   D58        0.00516  -0.00020   0.00000  -0.00027  -0.00027   0.00489
   D59       -3.14027  -0.00008   0.00000  -0.00010  -0.00009  -3.14036
   D60        3.11410  -0.00005   0.00000  -0.00007  -0.00008   3.11402
   D61       -0.03133   0.00007   0.00000   0.00010   0.00010  -0.03123
   D62       -0.00492   0.00026   0.00000   0.00035   0.00036  -0.00456
   D63        3.05356   0.00044   0.00000   0.00059   0.00061   3.05417
   D64        3.14061   0.00013   0.00000   0.00017   0.00017   3.14078
   D65       -0.08410   0.00031   0.00000   0.00042   0.00043  -0.08367
   D66        2.47021   0.00082   0.00000   0.00118   0.00120   2.47141
   D67        0.33417  -0.00225   0.00000  -0.00299  -0.00298   0.33118
   D68       -1.83110   0.00222   0.00000   0.00287   0.00288  -1.82822
   D69       -0.57166   0.00053   0.00000   0.00078   0.00079  -0.57087
   D70       -2.70770  -0.00254   0.00000  -0.00338  -0.00339  -2.71109
   D71        1.41021   0.00193   0.00000   0.00248   0.00247   1.41269
   D72       -1.03564  -0.00019   0.00000  -0.00026  -0.00027  -1.03591
   D73       -3.13952   0.00023   0.00000   0.00032   0.00032  -3.13920
   D74        1.11883  -0.00021   0.00000  -0.00028  -0.00029   1.11854
   D75        1.07059  -0.00008   0.00000  -0.00011  -0.00012   1.07047
   D76       -1.03329   0.00034   0.00000   0.00047   0.00047  -1.03282
   D77       -3.05813  -0.00010   0.00000  -0.00013  -0.00013  -3.05826
   D78       -3.12351  -0.00027   0.00000  -0.00037  -0.00037  -3.12388
   D79        1.05580   0.00015   0.00000   0.00021   0.00022   1.05602
   D80       -0.96904  -0.00029   0.00000  -0.00039  -0.00039  -0.96942
   D81       -1.76518   0.00089   0.00000   0.00125   0.00126  -1.76392
   D82        1.31372   0.00075   0.00000   0.00105   0.00106   1.31478
   D83        0.34613   0.00057   0.00000   0.00078   0.00078   0.34691
   D84       -2.85814   0.00043   0.00000   0.00057   0.00057  -2.85757
   D85        2.37068   0.00040   0.00000   0.00056   0.00056   2.37124
   D86       -0.83360   0.00026   0.00000   0.00036   0.00036  -0.83324
   D87        3.07327  -0.00011   0.00000  -0.00018  -0.00018   3.07308
   D88       -0.08310  -0.00047   0.00000  -0.00063  -0.00063  -0.08373
   D89       -0.01437   0.00000   0.00000  -0.00003  -0.00003  -0.01440
   D90        3.11245  -0.00035   0.00000  -0.00047  -0.00047   3.11197
   D91       -3.08467   0.00019   0.00000   0.00028   0.00028  -3.08439
   D92        0.07447   0.00020   0.00000   0.00028   0.00028   0.07475
   D93        0.00877  -0.00004   0.00000  -0.00004  -0.00004   0.00873
   D94       -3.11527  -0.00003   0.00000  -0.00004  -0.00004  -3.11532
   D95        0.01485   0.00004   0.00000   0.00008   0.00008   0.01493
   D96       -2.64867  -0.00156   0.00000  -0.00208  -0.00208  -2.65075
   D97       -3.11319   0.00037   0.00000   0.00050   0.00050  -3.11269
   D98        0.50648  -0.00123   0.00000  -0.00166  -0.00167   0.50481
   D99        0.00016   0.00008   0.00000   0.00011   0.00011   0.00027
   D100       3.13301  -0.00022   0.00000  -0.00033  -0.00033   3.13268
   D101       3.12410   0.00008   0.00000   0.00013   0.00013   3.12423
   D102      -0.02623  -0.00022   0.00000  -0.00031  -0.00031  -0.02654
   D103      -0.00898  -0.00008   0.00000  -0.00013  -0.00013  -0.00911
   D104       2.67259  -0.00035   0.00000  -0.00056  -0.00056   2.67203
   D105       3.14145   0.00023   0.00000   0.00032   0.00033  -3.14141
   D106      -0.46016  -0.00003   0.00000  -0.00010  -0.00011  -0.46027
   D107       1.18820  -0.00054   0.00000  -0.00072  -0.00074   1.18746
   D108      -3.12631   0.00423   0.00000   0.00568   0.00568  -3.12062
   D109      -0.75658   0.00062   0.00000   0.00089   0.00093  -0.75565
   D110      -1.40586  -0.00155   0.00000  -0.00205  -0.00207  -1.40793
   D111       0.56283   0.00322   0.00000   0.00434   0.00435   0.56718
   D112       2.93255  -0.00039   0.00000  -0.00044  -0.00041   2.93215
   D113      -0.80294  -0.00239   0.00000  -0.00316  -0.00316  -0.80610
   D114       1.83692  -0.00600   0.00000  -0.00795  -0.00796   1.82896
   D115       2.52037  -0.00050   0.00000  -0.00068  -0.00069   2.51968
   D116      -0.21493   0.00320   0.00000   0.00433   0.00433  -0.21060
   D117       2.78871   0.00021   0.00000   0.00029   0.00032   2.78903
   D118       0.88052  -0.00219   0.00000  -0.00294  -0.00296   0.87757
   D119      -1.43803  -0.00158   0.00000  -0.00206  -0.00209  -1.44012
   D120      -0.84244  -0.00324   0.00000  -0.00434  -0.00431  -0.84675
   D121      -2.75063  -0.00565   0.00000  -0.00757  -0.00759  -2.75822
   D122       1.21400  -0.00503   0.00000  -0.00668  -0.00672   1.20728
   D123       3.07593   0.00030   0.00000   0.00040   0.00041   3.07634
   D124       1.01469   0.00150   0.00000   0.00201   0.00202   1.01671
   D125      -1.11285   0.00040   0.00000   0.00054   0.00057  -1.11228
   D126      -1.08062  -0.00041   0.00000  -0.00055  -0.00057  -1.08119
   D127       3.14133   0.00079   0.00000   0.00106   0.00104  -3.14081
   D128       1.01379  -0.00031   0.00000  -0.00041  -0.00041   1.01338
   D129       0.99735  -0.00111   0.00000  -0.00149  -0.00151   0.99584
   D130      -1.06389   0.00008   0.00000   0.00011   0.00011  -1.06379
   D131       3.09176  -0.00101   0.00000  -0.00136  -0.00135   3.09041
   D132      -1.04943  -0.00208   0.00000  -0.00282  -0.00284  -1.05227
   D133      -3.12312  -0.00192   0.00000  -0.00259  -0.00261  -3.12573
   D134       1.07656  -0.00126   0.00000  -0.00169  -0.00170   1.07486
   D135       1.04882   0.00047   0.00000   0.00061   0.00061   1.04943
   D136      -1.02486   0.00063   0.00000   0.00085   0.00084  -1.02403
   D137      -3.10837   0.00129   0.00000   0.00175   0.00175  -3.10662
   D138       3.07365   0.00026   0.00000   0.00034   0.00032   3.07397
   D139       0.99996   0.00043   0.00000   0.00057   0.00055   1.00052
   D140      -1.08354   0.00108   0.00000   0.00147   0.00146  -1.08208
   D141       1.30411  -0.00404   0.00000  -0.00550  -0.00555   1.29857
   D142      -1.76479  -0.00344   0.00000  -0.00471  -0.00473  -1.76952
   D143      -2.87637  -0.00060   0.00000  -0.00082  -0.00085  -2.87721
   D144       0.33791   0.00001   0.00000  -0.00002  -0.00003   0.33788
   D145      -0.79876  -0.00152   0.00000  -0.00207  -0.00209  -0.80085
   D146       2.41552  -0.00092   0.00000  -0.00128  -0.00128   2.41425
   D147      -2.81789  -0.00827   0.00000  -0.01128  -0.01128  -2.82917
   D148       0.25043  -0.00889   0.00000  -0.01210  -0.01212   0.23831
   D149       2.84394  -0.00045   0.00000  -0.00060  -0.00062   2.84333
   D150      -0.07062   0.00004   0.00000   0.00006   0.00004  -0.07057
   D151      -0.22446   0.00012   0.00000   0.00016   0.00017  -0.22430
   D152      -3.13902   0.00061   0.00000   0.00082   0.00083  -3.13820
   D153       1.70705  -0.00555   0.00000  -0.00753  -0.00754   1.69950
   D154      -2.72015  -0.00622   0.00000  -0.00851  -0.00854  -2.72869
   D155      -0.33574  -0.00648   0.00000  -0.00883  -0.00884  -0.34458
         Item               Value     Threshold  Converged?
 Maximum Force            0.037233     0.000450     NO 
 RMS     Force            0.003689     0.000300     NO 
 Maximum Displacement     0.172551     0.001800     NO 
 RMS     Displacement     0.031660     0.001200     NO 
 Predicted change in Energy=-1.719610D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.157895    0.793778    1.073092
      2          6           0       -4.663521    1.319349   -0.290087
      3          6           0       -4.786579    0.226846   -1.390824
      4          6           0       -3.469124   -0.464957   -1.701064
      5          8           0       -2.555342    0.321006   -2.302358
      6          8           0       -3.246859   -1.667797   -1.387165
      7          6           0       -1.239467    5.039650    1.725574
      8          6           0       -0.941684    4.574054    0.276809
      9          6           0       -0.270532    3.231402    0.227623
     10          6           0       -0.548377    2.081964   -0.493607
     11          7           0        0.851013    2.911614    1.009478
     12          6           0        1.213624    1.617188    0.756353
     13          7           0        0.383785    1.085783   -0.156779
     14          6           0        6.032917    1.130223    1.247882
     15          6           0        5.892654   -0.333606    0.757496
     16          6           0        4.696449   -0.534711   -0.131203
     17          6           0        3.443887   -1.067143    0.116871
     18          7           0        4.641266   -0.109039   -1.468582
     19          6           0        3.395250   -0.375845   -1.973090
     20          7           0        2.638773   -0.954200   -1.026695
     21          1           0       -4.764431   -0.054183    1.415907
     22          1           0       -4.210882    1.580370    1.835645
     23          1           0       -3.113644    0.461442    1.004640
     24          1           0       -5.658877    1.767465   -0.164209
     25          1           0       -4.000794    2.115602   -0.655067
     26          1           0       -5.506417   -0.537009   -1.077563
     27          1           0       -5.151473    0.696504   -2.311919
     28          1           0       -1.866782    4.311692    2.259011
     29          1           0       -1.771026    5.998257    1.713113
     30          1           0       -0.319318    5.191498    2.311564
     31          1           0       -1.876926    4.508326   -0.291619
     32          1           0       -0.323291    5.327345   -0.234695
     33          1           0       -1.331615    1.901381   -1.215620
     34          1           0        1.297677    3.530481    1.674118
     35          1           0        2.045690    1.118726    1.226944
     36          1           0        6.131431    1.830938    0.411183
     37          1           0        5.160247    1.428183    1.841695
     38          1           0        6.925392    1.234059    1.875779
     39          1           0        5.794918   -0.995195    1.623949
     40          1           0        6.811077   -0.640717    0.238725
     41          1           0        3.077787   -1.526963    1.019167
     42          1           0        5.406809    0.312029   -1.979959
     43          1           0        3.078086   -0.143975   -2.976274
     44          8           0       -0.343408   -0.689160   -2.700270
     45          1           0       -0.260269   -1.252574   -3.486182
     46          1           0       -1.569452   -0.124908   -2.552907
     47          6           0       -2.373623   -1.663504    3.365625
     48          1           0       -2.694131   -1.307225    2.376334
     49          1           0       -3.027477   -2.512537    3.673383
     50          1           0       -2.566884   -0.852106    4.088008
     51          6           0       -0.858853   -2.053659    3.334787
     52          1           0       -0.544785   -2.344329    4.358206
     53          1           0       -0.225578   -1.185961    3.024434
     54          6           0       -0.550740   -3.257362    2.370944
     55          1           0       -1.113308   -4.138969    2.704922
     56          1           0        0.523440   -3.499486    2.400311
     57          6           0       -0.923186   -2.880145    0.937870
     58          8           0       -0.180265   -2.076782    0.279298
     59          7           0       -2.076361   -3.330320    0.409838
     60          1           0       -2.470041   -2.883953   -0.438875
     61          1           0       -2.661222   -3.963990    0.938126
     62         30           0        0.565551   -0.799212   -1.012782
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1740572      0.1073966      0.0918272
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2958.9066467425 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19705 LenP2D=   74087.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999989    0.000436    0.001959    0.004155 Ang=   0.53 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48263537     A.U. after   11 cycles
            NFock= 11  Conv=0.86D-08     -V/T= 1.9698
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19705 LenP2D=   74087.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000358638    0.000013250   -0.000408600
      3        6          -0.000547153   -0.000169591    0.000177188
      4        6           0.003224355    0.001416643    0.000237162
      5        8          -0.000642192   -0.000320735    0.001360275
      6        8           0.000242012    0.000923331   -0.000923545
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000302613    0.000388567    0.001046441
      9        6          -0.000558143    0.000080035   -0.000373635
     10        6           0.000480617   -0.000131410   -0.000355750
     11        7          -0.000661756    0.000386862    0.000428932
     12        6          -0.000563329    0.000232621   -0.000368555
     13        7           0.001671446   -0.000421266    0.001064241
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000155641   -0.000784445   -0.001071633
     16        6           0.001803456   -0.001123582   -0.000900935
     17        6          -0.002030093   -0.001043586    0.001614577
     18        7           0.000082400   -0.000324959    0.000300638
     19        6           0.001224012   -0.000590097    0.000672041
     20        7          -0.000489648    0.002701407   -0.000686333
     21        1          -0.000234028    0.000019095    0.000329250
     22        1          -0.000137986    0.000359456    0.000392077
     23        1          -0.000184921   -0.000178924   -0.000133957
     24        1           0.000223294   -0.000011349    0.000270445
     25        1           0.000024381    0.000086125    0.000206830
     26        1           0.000513449   -0.000322014   -0.000248994
     27        1          -0.000212928    0.000063562   -0.000434814
     28        1           0.001219844    0.000831976   -0.001072563
     29        1           0.000171680   -0.000211786    0.000011575
     30        1          -0.000983783   -0.000114371   -0.001106496
     31        1           0.000483297    0.000019036    0.000562687
     32        1          -0.000273137   -0.000221109    0.000707919
     33        1           0.000132751   -0.000085476    0.000699265
     34        1          -0.000034839    0.000127041   -0.000204980
     35        1          -0.000193409    0.000126405   -0.000518816
     36        1           0.000276298    0.000741915   -0.000854462
     37        1           0.000088034    0.000194614    0.000210712
     38        1          -0.000410649    0.000121809    0.000107871
     39        1          -0.000302603   -0.000756152    0.000371451
     40        1          -0.000042374    0.000210371   -0.000447178
     41        1          -0.000393214   -0.000451801    0.000981881
     42        1           0.000337336    0.000071407   -0.000705199
     43        1           0.000102409    0.000629435   -0.000779797
     44        8          -0.003125880    0.005000989   -0.000650833
     45        1           0.000335446   -0.001110793   -0.000428584
     46        1          -0.000647886   -0.006082705    0.000218541
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.002211858   -0.001803781    0.003363872
     49        1           0.008995575    0.005162321   -0.003495222
     50        1           0.003624471   -0.002500497   -0.002068754
     51        6          -0.001085938    0.001486368    0.003483422
     52        1           0.000890158    0.001369843   -0.007309639
     53        1          -0.009655184   -0.007486826    0.002970602
     54        6          -0.000295004    0.003441038   -0.000619218
     55        1           0.000596733    0.000204662   -0.001362836
     56        1          -0.003626319    0.001232006   -0.000338662
     57        6          -0.009710444   -0.005479294    0.001191245
     58        8           0.009604537    0.003057841    0.005057490
     59        7           0.002710625    0.000718468    0.002745668
     60        1           0.000847042    0.000383719    0.000413423
     61        1          -0.000931909   -0.000497296    0.000485862
     62       30          -0.002109330    0.000365419   -0.003304848
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009710444 RMS     0.002134394

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.012293356 RMS     0.001739208
 Search for a local minimum.
 Step number  70 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   69   70   65
 ITU=  0  0  0  0 -1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  0  1  0  1  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.03812451 RMS(Int)=  0.00062209
 Iteration  2 RMS(Cart)=  0.00109821 RMS(Int)=  0.00001567
 Iteration  3 RMS(Cart)=  0.00000197 RMS(Int)=  0.00001566
 Iteration  4 RMS(Cart)=  0.00000022 RMS(Int)=  0.00001566
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41429  -0.00034   0.00000   0.00000   0.00000  -8.41429
    Y1        1.14102   0.00025   0.00000   0.00000   0.00000   1.14102
    Z1        1.49726   0.00125   0.00000   0.00000   0.00000   1.49726
    X7       -2.79384  -0.00016   0.00000   0.00000   0.00000  -2.79384
    Y7        8.99131   0.00051   0.00000   0.00000   0.00000   8.99131
    Z7        3.25693  -0.00018   0.00000   0.00000   0.00000   3.25693
   X14       10.67123   0.00017   0.00000   0.00000   0.00000  10.67123
   Y14        1.10937  -0.00110   0.00000   0.00000   0.00000   1.10937
   Z14        4.16554  -0.00134   0.00000   0.00000   0.00000   4.16554
   X47       -5.76924  -0.00216   0.00000   0.00000   0.00000  -5.76924
   Y47       -3.52335   0.00029   0.00000   0.00000   0.00000  -3.52335
   Z47        6.28763   0.00079   0.00000   0.00000   0.00000   6.28763
    R1        2.92153  -0.00063   0.00000  -0.00257  -0.00257   2.91896
    R2        2.07392   0.00021   0.00000   0.00087   0.00087   2.07479
    R3        2.07270   0.00054   0.00000   0.00220   0.00220   2.07490
    R4        2.07491  -0.00012   0.00000  -0.00049  -0.00050   2.07441
    R5        2.93992  -0.00038   0.00000  -0.00148  -0.00148   2.93845
    R6        2.07645  -0.00021   0.00000  -0.00084  -0.00084   2.07561
    R7        2.07564   0.00002   0.00000   0.00008   0.00008   2.07572
    R8        2.87246  -0.00041   0.00000  -0.00158  -0.00158   2.87088
    R9        2.06990  -0.00020   0.00000  -0.00083  -0.00083   2.06906
   R10        2.07194   0.00046   0.00000   0.00185   0.00185   2.07379
   R11        2.54538  -0.00345   0.00000  -0.01400  -0.01400   2.53138
   R12        2.38642  -0.00100   0.00000  -0.00404  -0.00404   2.38238
   R13        2.09887  -0.00107   0.00000  -0.00432  -0.00432   2.09455
   R14        6.94278  -0.00109   0.00000  -0.00440  -0.00441   6.93838
   R15        2.93022  -0.00195   0.00000  -0.00800  -0.00800   2.92222
   R16        2.07698  -0.00177   0.00000  -0.00721  -0.00721   2.06977
   R17        2.07150  -0.00027   0.00000  -0.00108  -0.00108   2.07043
   R18        2.08137  -0.00146   0.00000  -0.00596  -0.00596   2.07542
   R19        2.83810  -0.00004   0.00000  -0.00026  -0.00027   2.83783
   R20        2.07191  -0.00073   0.00000  -0.00296  -0.00296   2.06895
   R21        2.07998  -0.00061   0.00000  -0.00246  -0.00246   2.07752
   R22        2.61751   0.00004   0.00000   0.00010   0.00010   2.61761
   R23        2.65332  -0.00052   0.00000  -0.00212  -0.00212   2.65120
   R24        2.65555   0.00004   0.00000   0.00010   0.00010   2.65565
   R25        2.04176  -0.00060   0.00000  -0.00242  -0.00242   2.03933
   R26        2.58492   0.00054   0.00000   0.00216   0.00216   2.58708
   R27        1.91250  -0.00008   0.00000  -0.00032  -0.00032   1.91218
   R28        2.53874  -0.00054   0.00000  -0.00219  -0.00219   2.53654
   R29        2.03727  -0.00047   0.00000  -0.00192  -0.00192   2.03535
   R30        3.92726   0.00065   0.00000   0.00255   0.00254   3.92980
   R31        2.92935   0.00227   0.00000   0.00924   0.00924   2.93859
   R32        2.07076   0.00116   0.00000   0.00473   0.00473   2.07549
   R33        2.07263   0.00008   0.00000   0.00032   0.00032   2.07295
   R34        2.07143  -0.00022   0.00000  -0.00091  -0.00091   2.07052
   R35        2.84159  -0.00065   0.00000  -0.00269  -0.00269   2.83891
   R36        2.06836   0.00080   0.00000   0.00324   0.00324   2.07160
   R37        2.07607   0.00006   0.00000   0.00023   0.00023   2.07630
   R38        2.61434   0.00156   0.00000   0.00620   0.00621   2.62055
   R39        2.65426   0.00008   0.00000   0.00038   0.00037   2.65463
   R40        2.65149   0.00097   0.00000   0.00386   0.00387   2.65536
   R41        2.03495   0.00114   0.00000   0.00464   0.00464   2.03959
   R42        2.58987  -0.00037   0.00000  -0.00143  -0.00144   2.58843
   R43        1.91307   0.00060   0.00000   0.00244   0.00244   1.91551
   R44        2.53703   0.00099   0.00000   0.00401   0.00401   2.54104
   R45        2.03594   0.00086   0.00000   0.00351   0.00351   2.03945
   R46        3.92884  -0.00013   0.00000  -0.00064  -0.00064   3.92820
   R47        1.83411   0.00142   0.00000   0.00575   0.00575   1.83986
   R48        2.56563  -0.00320   0.00000  -0.01299  -0.01299   2.55264
   R49        3.62805   0.00133   0.00000   0.00542   0.00541   3.63346
   R50        2.07729  -0.00334   0.00000  -0.01358  -0.01358   2.06370
   R51        2.10694  -0.01033   0.00000  -0.04203  -0.04203   2.06490
   R52        2.08518  -0.00398   0.00000  -0.01619  -0.01619   2.06899
   R53        2.95650  -0.01151   0.00000  -0.04694  -0.04692   2.90958
   R54        2.09625  -0.00718   0.00000  -0.02921  -0.02921   2.06704
   R55        2.11299  -0.01229   0.00000  -0.05000  -0.05000   2.06299
   R56        2.97164  -0.00603   0.00000  -0.02456  -0.02455   2.94709
   R57        2.07462  -0.00085   0.00000  -0.00345  -0.00345   2.07117
   R58        2.08157  -0.00383   0.00000  -0.01557  -0.01557   2.06600
   R59        2.88746  -0.00621   0.00000  -0.02532  -0.02532   2.86213
   R60        2.41341   0.00692   0.00000   0.02799   0.02799   2.44141
   R61        2.54327  -0.00411   0.00000  -0.01671  -0.01671   2.52656
   R62        3.71171   0.00201   0.00000   0.00800   0.00801   3.71972
   R63        1.95889  -0.00042   0.00000  -0.00169  -0.00169   1.95720
   R64        1.91104   0.00113   0.00000   0.00461   0.00461   1.91566
    A1        1.93622   0.00024   0.00000   0.00098   0.00098   1.93719
    A2        1.93202   0.00000   0.00000   0.00000  -0.00001   1.93202
    A3        1.93796  -0.00010   0.00000  -0.00039  -0.00039   1.93757
    A4        1.88624  -0.00022   0.00000  -0.00088  -0.00088   1.88536
    A5        1.88728  -0.00006   0.00000  -0.00023  -0.00023   1.88705
    A6        1.88216   0.00012   0.00000   0.00049   0.00049   1.88265
    A7        1.99435  -0.00067   0.00000  -0.00261  -0.00261   1.99174
    A8        1.91122  -0.00005   0.00000  -0.00028  -0.00028   1.91094
    A9        1.91995   0.00014   0.00000   0.00055   0.00055   1.92050
   A10        1.87108   0.00051   0.00000   0.00202   0.00202   1.87310
   A11        1.89832   0.00023   0.00000   0.00088   0.00088   1.89920
   A12        1.86396  -0.00010   0.00000  -0.00041  -0.00041   1.86356
   A13        1.97736  -0.00115   0.00000  -0.00440  -0.00441   1.97295
   A14        1.91702   0.00085   0.00000   0.00338   0.00338   1.92040
   A15        1.89643   0.00023   0.00000   0.00088   0.00088   1.89731
   A16        1.88660  -0.00011   0.00000  -0.00049  -0.00049   1.88611
   A17        1.88803   0.00040   0.00000   0.00150   0.00150   1.88953
   A18        1.89681  -0.00021   0.00000  -0.00080  -0.00080   1.89601
   A19        1.99713  -0.00051   0.00000  -0.00206  -0.00207   1.99506
   A20        2.13568   0.00008   0.00000   0.00035   0.00035   2.13603
   A21        2.14999   0.00044   0.00000   0.00175   0.00175   2.15174
   A22        2.05853   0.00086   0.00000   0.00352   0.00353   2.06206
   A23        1.46401  -0.00101   0.00000  -0.00409  -0.00409   1.45992
   A24        1.94357  -0.00056   0.00000  -0.00228  -0.00228   1.94130
   A25        1.92312   0.00012   0.00000   0.00051   0.00050   1.92363
   A26        1.95849  -0.00020   0.00000  -0.00081  -0.00081   1.95768
   A27        1.88383   0.00026   0.00000   0.00105   0.00105   1.88488
   A28        1.88590   0.00037   0.00000   0.00151   0.00151   1.88742
   A29        1.86565   0.00005   0.00000   0.00020   0.00020   1.86584
   A30        1.96585   0.00076   0.00000   0.00291   0.00289   1.96874
   A31        1.91621  -0.00024   0.00000  -0.00092  -0.00092   1.91528
   A32        1.91409  -0.00056   0.00000  -0.00222  -0.00221   1.91188
   A33        1.88664  -0.00020   0.00000  -0.00078  -0.00077   1.88587
   A34        1.92362  -0.00006   0.00000  -0.00018  -0.00017   1.92345
   A35        1.85390   0.00028   0.00000   0.00111   0.00111   1.85501
   A36        2.30405   0.00072   0.00000   0.00292   0.00293   2.30697
   A37        2.14401  -0.00039   0.00000  -0.00163  -0.00163   2.14238
   A38        1.83503  -0.00033   0.00000  -0.00130  -0.00129   1.83374
   A39        1.90753   0.00059   0.00000   0.00235   0.00234   1.90987
   A40        2.25501  -0.00022   0.00000  -0.00087  -0.00087   2.25415
   A41        2.12064  -0.00037   0.00000  -0.00148  -0.00148   2.11917
   A42        1.90099  -0.00005   0.00000  -0.00021  -0.00021   1.90078
   A43        2.18825  -0.00014   0.00000  -0.00058  -0.00058   2.18767
   A44        2.19345   0.00020   0.00000   0.00082   0.00082   2.19427
   A45        1.91383   0.00037   0.00000   0.00147   0.00147   1.91530
   A46        2.16682   0.00002   0.00000   0.00010   0.00010   2.16692
   A47        2.20253  -0.00039   0.00000  -0.00157  -0.00157   2.20096
   A48        1.86738  -0.00057   0.00000  -0.00230  -0.00230   1.86508
   A49        2.21715  -0.00116   0.00000  -0.00471  -0.00471   2.21244
   A50        2.19532   0.00173   0.00000   0.00702   0.00701   2.20234
   A51        1.95027   0.00000   0.00000  -0.00001  -0.00001   1.95027
   A52        1.93459   0.00027   0.00000   0.00110   0.00109   1.93568
   A53        1.92233   0.00021   0.00000   0.00084   0.00084   1.92317
   A54        1.88726  -0.00009   0.00000  -0.00039  -0.00039   1.88687
   A55        1.87927  -0.00004   0.00000  -0.00017  -0.00017   1.87911
   A56        1.88804  -0.00037   0.00000  -0.00149  -0.00149   1.88656
   A57        1.96626  -0.00021   0.00000  -0.00096  -0.00096   1.96530
   A58        1.90545   0.00017   0.00000   0.00069   0.00069   1.90614
   A59        1.91529   0.00025   0.00000   0.00108   0.00108   1.91637
   A60        1.89229  -0.00017   0.00000  -0.00066  -0.00067   1.89162
   A61        1.92684  -0.00009   0.00000  -0.00034  -0.00034   1.92650
   A62        1.85406   0.00007   0.00000   0.00026   0.00026   1.85431
   A63        2.29928  -0.00039   0.00000  -0.00177  -0.00176   2.29752
   A64        2.15730  -0.00028   0.00000  -0.00094  -0.00095   2.15635
   A65        1.82534   0.00065   0.00000   0.00266   0.00266   1.82800
   A66        1.92026  -0.00107   0.00000  -0.00433  -0.00433   1.91593
   A67        2.24259   0.00038   0.00000   0.00154   0.00154   2.24414
   A68        2.12023   0.00069   0.00000   0.00279   0.00279   2.12302
   A69        1.90417  -0.00005   0.00000  -0.00023  -0.00024   1.90393
   A70        2.18623   0.00047   0.00000   0.00192   0.00192   2.18815
   A71        2.19264  -0.00041   0.00000  -0.00168  -0.00168   2.19096
   A72        1.91416   0.00026   0.00000   0.00097   0.00097   1.91513
   A73        2.17550  -0.00052   0.00000  -0.00208  -0.00208   2.17342
   A74        2.19349   0.00026   0.00000   0.00111   0.00111   2.19459
   A75        1.86073   0.00021   0.00000   0.00092   0.00092   1.86165
   A76        2.18065  -0.00148   0.00000  -0.00633  -0.00632   2.17433
   A77        2.13470   0.00151   0.00000   0.00635   0.00635   2.14105
   A78        1.98942   0.00023   0.00000   0.00095   0.00096   1.99037
   A79        2.26256  -0.00162   0.00000  -0.00665  -0.00665   2.25592
   A80        1.93474   0.00105   0.00000   0.00435   0.00434   1.93908
   A81        1.08530  -0.00034   0.00000  -0.00136  -0.00137   1.08392
   A82        3.02263   0.00084   0.00000   0.00352   0.00352   3.02615
   A83        1.90100  -0.00077   0.00000  -0.00313  -0.00303   1.89798
   A84        1.87526   0.00007   0.00000   0.00029   0.00036   1.87562
   A85        1.92345   0.00493   0.00000   0.02005   0.02014   1.94358
   A86        1.85099   0.00397   0.00000   0.01614   0.01600   1.86699
   A87        1.96420  -0.00467   0.00000  -0.01900  -0.01903   1.94517
   A88        1.94535  -0.00340   0.00000  -0.01385  -0.01389   1.93146
   A89        1.89788   0.00172   0.00000   0.00704   0.00706   1.90494
   A90        1.93939  -0.00314   0.00000  -0.01284  -0.01284   1.92655
   A91        1.97434   0.00176   0.00000   0.00720   0.00720   1.98154
   A92        1.87451   0.00010   0.00000   0.00042   0.00044   1.87495
   A93        1.88539  -0.00187   0.00000  -0.00763  -0.00766   1.87774
   A94        1.88905   0.00137   0.00000   0.00555   0.00557   1.89463
   A95        1.90480   0.00141   0.00000   0.00591   0.00592   1.91072
   A96        1.92089  -0.00139   0.00000  -0.00575  -0.00574   1.91515
   A97        1.91572   0.00101   0.00000   0.00395   0.00394   1.91966
   A98        1.89134   0.00012   0.00000   0.00047   0.00047   1.89182
   A99        1.93763  -0.00130   0.00000  -0.00530  -0.00532   1.93232
   A100       1.89333   0.00010   0.00000   0.00052   0.00053   1.89386
   A101       2.09110   0.00014   0.00000   0.00026   0.00027   2.09137
   A102       2.08777  -0.00137   0.00000  -0.00544  -0.00544   2.08233
   A103       2.10195   0.00124   0.00000   0.00517   0.00517   2.10712
   A104       2.89302  -0.01229   0.00000  -0.04966  -0.04969   2.84333
   A105       2.09741  -0.00132   0.00000  -0.00537  -0.00537   2.09203
   A106       2.09460   0.00074   0.00000   0.00302   0.00302   2.09762
   A107       2.06904   0.00051   0.00000   0.00208   0.00208   2.07112
   A108       1.72905  -0.00036   0.00000  -0.00157  -0.00157   1.72747
   A109       1.84277   0.00083   0.00000   0.00339   0.00340   1.84617
   A110       1.86064   0.00002   0.00000   0.00001  -0.00001   1.86063
   A111       2.06066   0.00022   0.00000   0.00111   0.00110   2.06176
   A112       1.91194  -0.00063   0.00000  -0.00275  -0.00273   1.90920
   A113       2.02163  -0.00003   0.00000  -0.00002  -0.00003   2.02160
    D1       -0.92540  -0.00023   0.00000  -0.00090  -0.00091  -0.92630
    D2        1.17352  -0.00006   0.00000  -0.00026  -0.00026   1.17326
    D3       -3.06625  -0.00014   0.00000  -0.00060  -0.00060  -3.06685
    D4       -3.01937  -0.00011   0.00000  -0.00044  -0.00044  -3.01981
    D5       -0.92046   0.00005   0.00000   0.00020   0.00021  -0.92025
    D6        1.12296  -0.00003   0.00000  -0.00014  -0.00013   1.12283
    D7        1.17383  -0.00020   0.00000  -0.00080  -0.00080   1.17303
    D8       -3.01045  -0.00004   0.00000  -0.00016  -0.00016  -3.01060
    D9       -0.96702  -0.00012   0.00000  -0.00049  -0.00049  -0.96752
   D10       -1.04431   0.00003   0.00000   0.00004   0.00004  -1.04427
   D11        1.06726  -0.00028   0.00000  -0.00116  -0.00116   1.06610
   D12        3.14004   0.00010   0.00000   0.00036   0.00037   3.14041
   D13        3.11770   0.00016   0.00000   0.00061   0.00061   3.11832
   D14       -1.05392  -0.00015   0.00000  -0.00059  -0.00059  -1.05451
   D15        1.01887   0.00024   0.00000   0.00093   0.00094   1.01981
   D16        1.10826  -0.00009   0.00000  -0.00041  -0.00041   1.10786
   D17       -3.06335  -0.00040   0.00000  -0.00161  -0.00161  -3.06496
   D18       -0.99057  -0.00002   0.00000  -0.00008  -0.00008  -0.99065
   D19       -1.18961   0.00009   0.00000   0.00035   0.00035  -1.18926
   D20        1.92268   0.00040   0.00000   0.00164   0.00164   1.92432
   D21        2.96492  -0.00016   0.00000  -0.00071  -0.00071   2.96422
   D22       -0.20597   0.00014   0.00000   0.00058   0.00058  -0.20539
   D23        0.91399  -0.00007   0.00000  -0.00031  -0.00030   0.91369
   D24       -2.25690   0.00023   0.00000   0.00098   0.00098  -2.25592
   D25        3.13839   0.00023   0.00000   0.00104   0.00103   3.13943
   D26        0.02637  -0.00006   0.00000  -0.00024  -0.00024   0.02613
   D27        2.96507  -0.00087   0.00000  -0.00368  -0.00367   2.96139
   D28       -0.20840  -0.00056   0.00000  -0.00234  -0.00234  -0.21074
   D29       -1.10881   0.00003   0.00000   0.00013   0.00014  -1.10866
   D30        1.07746  -0.00001   0.00000   0.00004   0.00003   1.07749
   D31       -1.00429   0.00005   0.00000   0.00022   0.00021  -1.00408
   D32        1.09902   0.00013   0.00000   0.00052   0.00051   1.09953
   D33        3.12976   0.00001   0.00000   0.00004   0.00004   3.12980
   D34       -3.09416   0.00001   0.00000   0.00004   0.00003  -3.09413
   D35       -0.99085   0.00009   0.00000   0.00034   0.00033  -0.99052
   D36        1.03989  -0.00004   0.00000  -0.00014  -0.00014   1.03975
   D37        1.11235  -0.00001   0.00000  -0.00004  -0.00003   1.11232
   D38       -3.06752   0.00007   0.00000   0.00026   0.00027  -3.06725
   D39       -1.03678  -0.00006   0.00000  -0.00021  -0.00020  -1.03699
   D40        2.26658   0.00009   0.00000   0.00032   0.00032   2.26689
   D41       -0.85783   0.00002   0.00000   0.00009   0.00009  -0.85774
   D42        0.14636   0.00004   0.00000   0.00016   0.00016   0.14653
   D43       -2.97804  -0.00002   0.00000  -0.00007  -0.00007  -2.97811
   D44       -1.87281  -0.00015   0.00000  -0.00063  -0.00063  -1.87344
   D45        1.28598  -0.00021   0.00000  -0.00086  -0.00086   1.28512
   D46       -3.12630  -0.00019   0.00000  -0.00074  -0.00073  -3.12703
   D47        0.01722  -0.00028   0.00000  -0.00111  -0.00111   0.01611
   D48        0.00033  -0.00014   0.00000  -0.00054  -0.00054  -0.00021
   D49       -3.13933  -0.00022   0.00000  -0.00092  -0.00092  -3.14026
   D50        3.12526   0.00024   0.00000   0.00095   0.00094   3.12620
   D51        0.01600  -0.00002   0.00000  -0.00010  -0.00010   0.01590
   D52       -0.00311   0.00018   0.00000   0.00073   0.00073  -0.00238
   D53       -3.11236  -0.00008   0.00000  -0.00032  -0.00032  -3.11267
   D54        0.00258   0.00005   0.00000   0.00016   0.00016   0.00274
   D55       -3.05480  -0.00007   0.00000  -0.00031  -0.00032  -3.05513
   D56       -3.14076   0.00012   0.00000   0.00051   0.00051  -3.14026
   D57        0.08504   0.00001   0.00000   0.00003   0.00003   0.08506
   D58        0.00489  -0.00016   0.00000  -0.00065  -0.00065   0.00423
   D59       -3.14036  -0.00022   0.00000  -0.00090  -0.00089  -3.14126
   D60        3.11402   0.00009   0.00000   0.00037   0.00037   3.11438
   D61       -0.03123   0.00003   0.00000   0.00012   0.00012  -0.03111
   D62       -0.00456   0.00007   0.00000   0.00031   0.00031  -0.00425
   D63        3.05417   0.00001   0.00000   0.00006   0.00007   3.05424
   D64        3.14078   0.00014   0.00000   0.00055   0.00055   3.14133
   D65       -0.08367   0.00007   0.00000   0.00031   0.00031  -0.08336
   D66        2.47141   0.00043   0.00000   0.00193   0.00192   2.47333
   D67        0.33118   0.00004   0.00000   0.00014   0.00014   0.33133
   D68       -1.82822  -0.00039   0.00000  -0.00168  -0.00167  -1.82989
   D69       -0.57087   0.00044   0.00000   0.00194   0.00193  -0.56894
   D70       -2.71109   0.00005   0.00000   0.00015   0.00015  -2.71094
   D71        1.41269  -0.00038   0.00000  -0.00167  -0.00167   1.41102
   D72       -1.03591  -0.00009   0.00000  -0.00038  -0.00037  -1.03629
   D73       -3.13920   0.00015   0.00000   0.00061   0.00061  -3.13859
   D74        1.11854  -0.00017   0.00000  -0.00070  -0.00070   1.11785
   D75        1.07047  -0.00002   0.00000  -0.00011  -0.00011   1.07036
   D76       -1.03282   0.00021   0.00000   0.00087   0.00087  -1.03195
   D77       -3.05826  -0.00011   0.00000  -0.00044  -0.00044  -3.05870
   D78       -3.12388  -0.00017   0.00000  -0.00072  -0.00072  -3.12460
   D79        1.05602   0.00006   0.00000   0.00027   0.00026   1.05628
   D80       -0.96942  -0.00026   0.00000  -0.00104  -0.00105  -0.97047
   D81       -1.76392   0.00048   0.00000   0.00207   0.00206  -1.76186
   D82        1.31478   0.00022   0.00000   0.00097   0.00097   1.31575
   D83        0.34691   0.00045   0.00000   0.00187   0.00187   0.34878
   D84       -2.85757   0.00019   0.00000   0.00077   0.00077  -2.85680
   D85        2.37124   0.00038   0.00000   0.00160   0.00160   2.37284
   D86       -0.83324   0.00012   0.00000   0.00051   0.00050  -0.83273
   D87        3.07308  -0.00042   0.00000  -0.00179  -0.00179   3.07130
   D88       -0.08373  -0.00046   0.00000  -0.00186  -0.00186  -0.08559
   D89       -0.01440  -0.00018   0.00000  -0.00077  -0.00077  -0.01517
   D90        3.11197  -0.00021   0.00000  -0.00085  -0.00084   3.11113
   D91       -3.08439   0.00038   0.00000   0.00160   0.00160  -3.08278
   D92        0.07475   0.00026   0.00000   0.00107   0.00107   0.07582
   D93        0.00873   0.00015   0.00000   0.00065   0.00065   0.00938
   D94       -3.11532   0.00003   0.00000   0.00011   0.00012  -3.11520
   D95        0.01493   0.00014   0.00000   0.00062   0.00062   0.01555
   D96       -2.65075  -0.00088   0.00000  -0.00354  -0.00353  -2.65428
   D97       -3.11269   0.00017   0.00000   0.00070   0.00069  -3.11200
   D98        0.50481  -0.00085   0.00000  -0.00347  -0.00346   0.50135
   D99        0.00027  -0.00006   0.00000  -0.00025  -0.00025   0.00001
   D100       3.13268  -0.00023   0.00000  -0.00102  -0.00101   3.13167
   D101       3.12423   0.00007   0.00000   0.00033   0.00033   3.12456
   D102      -0.02654  -0.00010   0.00000  -0.00044  -0.00043  -0.02697
   D103      -0.00911  -0.00005   0.00000  -0.00025  -0.00026  -0.00936
   D104       2.67203  -0.00006   0.00000  -0.00043  -0.00042   2.67162
   D105      -3.14141   0.00013   0.00000   0.00054   0.00054  -3.14087
   D106      -0.46027   0.00012   0.00000   0.00036   0.00038  -0.45989
   D107       1.18746   0.00024   0.00000   0.00094   0.00093   1.18839
   D108      -3.12062   0.00110   0.00000   0.00444   0.00444  -3.11618
   D109      -0.75565   0.00057   0.00000   0.00248   0.00248  -0.75317
   D110      -1.40793  -0.00042   0.00000  -0.00169  -0.00170  -1.40963
   D111       0.56718   0.00044   0.00000   0.00181   0.00181   0.56899
   D112       2.93215  -0.00009   0.00000  -0.00015  -0.00015   2.93199
   D113      -0.80610   0.00065   0.00000   0.00270   0.00270  -0.80341
   D114       1.82896   0.00022   0.00000   0.00096   0.00097   1.82993
   D115       2.51968  -0.00022   0.00000  -0.00091  -0.00090   2.51878
   D116      -0.21060   0.00088   0.00000   0.00358   0.00359  -0.20701
   D117       2.78903  -0.00040   0.00000  -0.00161  -0.00160   2.78744
   D118       0.87757  -0.00062   0.00000  -0.00246  -0.00245   0.87511
   D119      -1.44012   0.00019   0.00000   0.00074   0.00074  -1.43939
   D120      -0.84675  -0.00098   0.00000  -0.00395  -0.00394  -0.85070
   D121      -2.75822  -0.00119   0.00000  -0.00481  -0.00480  -2.76302
   D122       1.20728  -0.00039   0.00000  -0.00161  -0.00161   1.20567
   D123       3.07634   0.00044   0.00000   0.00176   0.00175   3.07809
   D124       1.01671   0.00110   0.00000   0.00447   0.00447   1.02118
   D125      -1.11228   0.00039   0.00000   0.00159   0.00162  -1.11066
   D126      -1.08119  -0.00024   0.00000  -0.00101  -0.00109  -1.08228
   D127      -3.14081   0.00042   0.00000   0.00170   0.00163  -3.13918
   D128       1.01338  -0.00029   0.00000  -0.00117  -0.00122   1.01217
   D129       0.99584  -0.00070   0.00000  -0.00287  -0.00283   0.99300
   D130      -1.06379  -0.00004   0.00000  -0.00017  -0.00011  -1.06390
   D131       3.09041  -0.00075   0.00000  -0.00304  -0.00296   3.08745
   D132      -1.05227  -0.00123   0.00000  -0.00509  -0.00508  -1.05735
   D133      -3.12573  -0.00141   0.00000  -0.00582  -0.00581  -3.13153
   D134       1.07486  -0.00130   0.00000  -0.00537  -0.00535   1.06951
   D135       1.04943   0.00075   0.00000   0.00304   0.00303   1.05246
   D136      -1.02403   0.00058   0.00000   0.00231   0.00230  -1.02172
   D137      -3.10662   0.00068   0.00000   0.00276   0.00276  -3.10386
   D138       3.07397   0.00060   0.00000   0.00243   0.00241   3.07639
   D139       1.00052   0.00043   0.00000   0.00169   0.00169   1.00220
   D140      -1.08208   0.00053   0.00000   0.00215   0.00214  -1.07994
   D141       1.29857  -0.00143   0.00000  -0.00604  -0.00603   1.29254
   D142      -1.76952  -0.00148   0.00000  -0.00618  -0.00617  -1.77569
   D143      -2.87721   0.00017   0.00000   0.00054   0.00053  -2.87668
   D144       0.33788   0.00011   0.00000   0.00040   0.00039   0.33827
   D145      -0.80085  -0.00040   0.00000  -0.00171  -0.00171  -0.80256
   D146       2.41425  -0.00045   0.00000  -0.00186  -0.00185   2.41239
   D147      -2.82917  -0.00294   0.00000  -0.01206  -0.01204  -2.84121
   D148       0.23831  -0.00300   0.00000  -0.01237  -0.01236   0.22596
   D149       2.84333  -0.00004   0.00000  -0.00021  -0.00021   2.84312
   D150      -0.07057   0.00024   0.00000   0.00092   0.00091  -0.06966
   D151      -0.22430  -0.00005   0.00000  -0.00014  -0.00014  -0.22444
   D152      -3.13820   0.00023   0.00000   0.00098   0.00099  -3.13721
   D153       1.69950  -0.00133   0.00000  -0.00546  -0.00546   1.69405
   D154      -2.72869  -0.00199   0.00000  -0.00839  -0.00838  -2.73707
   D155      -0.34458  -0.00237   0.00000  -0.00971  -0.00970  -0.35428
         Item               Value     Threshold  Converged?
 Maximum Force            0.012293     0.000450     NO 
 RMS     Force            0.001761     0.000300     NO 
 Maximum Displacement     0.226930     0.001800     NO 
 RMS     Displacement     0.037991     0.001200     NO 
 Predicted change in Energy=-4.895830D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.147298    0.829021    1.055239
      2          6           0       -4.647936    1.346841   -0.311203
      3          6           0       -4.778655    0.243941   -1.399514
      4          6           0       -3.463987   -0.457020   -1.696632
      5          8           0       -2.551158    0.315663   -2.300032
      6          8           0       -3.248926   -1.655552   -1.370080
      7          6           0       -1.205542    5.057203    1.717765
      8          6           0       -0.912949    4.582387    0.275472
      9          6           0       -0.246646    3.237368    0.229490
     10          6           0       -0.527375    2.084272   -0.484851
     11          7           0        0.875275    2.919121    1.009421
     12          6           0        1.235131    1.621923    0.760417
     13          7           0        0.403303    1.086945   -0.147096
     14          6           0        6.044942    1.106143    1.249808
     15          6           0        5.897339   -0.363486    0.763452
     16          6           0        4.702291   -0.560284   -0.125363
     17          6           0        3.443164   -1.084052    0.126228
     18          7           0        4.653122   -0.139331   -1.464676
     19          6           0        3.406449   -0.397659   -1.969905
     20          7           0        2.641565   -0.967206   -1.021919
     21          1           0       -4.761158   -0.010752    1.406546
     22          1           0       -4.193416    1.623397    1.811823
     23          1           0       -3.106356    0.486836    0.989177
     24          1           0       -5.638828    1.804646   -0.188906
     25          1           0       -3.978680    2.134296   -0.683421
     26          1           0       -5.502739   -0.513134   -1.081162
     27          1           0       -5.139397    0.705928   -2.327266
     28          1           0       -1.832120    4.335932    2.253298
     29          1           0       -1.733484    6.017084    1.700583
     30          1           0       -0.285912    5.208887    2.298672
     31          1           0       -1.848631    4.516972   -0.289237
     32          1           0       -0.293734    5.330690   -0.239544
     33          1           0       -1.312184    1.901511   -1.202681
     34          1           0        1.324617    3.540559    1.669585
     35          1           0        2.067056    1.124400    1.229920
     36          1           0        6.149031    1.804565    0.408598
     37          1           0        5.173213    1.412165    1.841211
     38          1           0        6.935985    1.208500    1.879139
     39          1           0        5.793573   -1.022640    1.633218
     40          1           0        6.814456   -0.678426    0.246807
     41          1           0        3.072101   -1.538965    1.031913
     42          1           0        5.422820    0.274402   -1.978354
     43          1           0        3.094063   -0.165103   -2.976422
     44          8           0       -0.347268   -0.693920   -2.688966
     45          1           0       -0.264361   -1.265546   -3.472732
     46          1           0       -1.566927   -0.131573   -2.544549
     47          6           0       -2.381697   -1.640966    3.348574
     48          1           0       -2.682486   -1.239430    2.378573
     49          1           0       -3.058748   -2.455670    3.616628
     50          1           0       -2.525069   -0.848986    4.090821
     51          6           0       -0.915354   -2.110167    3.330986
     52          1           0       -0.633453   -2.443939    4.333776
     53          1           0       -0.254683   -1.283146    3.063899
     54          6           0       -0.651724   -3.292878    2.349238
     55          1           0       -1.259628   -4.155619    2.644847
     56          1           0        0.401778   -3.581691    2.393773
     57          6           0       -0.974966   -2.870469    0.931132
     58          8           0       -0.175758   -2.076005    0.299314
     59          7           0       -2.129294   -3.258867    0.379552
     60          1           0       -2.485834   -2.775944   -0.464457
     61          1           0       -2.752004   -3.879452    0.884267
     62         30           0        0.569571   -0.801320   -1.002307
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1742612      0.1073805      0.0915954
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2960.7844431441 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19696 LenP2D=   74091.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999992   -0.000299    0.001433    0.003630 Ang=  -0.45 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48432466     A.U. after   11 cycles
            NFock= 11  Conv=0.90D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19696 LenP2D=   74091.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000039728    0.000180899   -0.000480949
      3        6          -0.001137758   -0.000232234   -0.000461851
      4        6          -0.000306780    0.004084696   -0.000730687
      5        8           0.001001430    0.002606587    0.000241145
      6        8          -0.000782405   -0.000216993   -0.002435117
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000217215   -0.000270576   -0.000242842
      9        6          -0.000661740   -0.000271610   -0.000360299
     10        6           0.000072003   -0.000033858   -0.000611856
     11        7           0.000086218   -0.000793978    0.000554573
     12        6          -0.000129307    0.001031998    0.000415577
     13        7           0.000919236    0.000453415    0.000460655
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000140611    0.000595703    0.000721877
     16        6          -0.000629324   -0.002021725   -0.000526089
     17        6           0.000064973    0.000155359    0.000004726
     18        7           0.000444213   -0.000271346    0.000702155
     19        6          -0.000806576   -0.001122059    0.000487228
     20        7           0.000908475    0.003089206   -0.000697974
     21        1          -0.000071296    0.000255765    0.000208757
     22        1           0.000046954   -0.000239099   -0.000069610
     23        1          -0.000053493   -0.000137752    0.000021061
     24        1          -0.000032275    0.000037404    0.000132751
     25        1           0.000009264   -0.000021236    0.000129867
     26        1           0.000120388   -0.000264261    0.000044386
     27        1           0.000098965   -0.000278394    0.000122352
     28        1          -0.000437655   -0.000490859    0.000290534
     29        1          -0.000016562    0.000084416   -0.000005718
     30        1           0.000418406    0.000173181    0.000307788
     31        1          -0.000220390    0.000040904   -0.000260836
     32        1           0.000283582    0.000130374    0.000038641
     33        1          -0.000369721   -0.000018722   -0.000039065
     34        1           0.000138525    0.000066150   -0.000040297
     35        1           0.000326140   -0.000146641    0.000000495
     36        1          -0.000063080   -0.000409346    0.000254097
     37        1           0.000015394   -0.000096279    0.000008617
     38        1          -0.000055960   -0.000055610    0.000219878
     39        1           0.000053157    0.000107154   -0.000343441
     40        1           0.000020030    0.000469102   -0.000230324
     41        1           0.000295484    0.000241319   -0.000570017
     42        1          -0.000504506   -0.000387820    0.000035459
     43        1           0.000076674    0.000206826    0.000547105
     44        8          -0.002246587    0.002811009   -0.002503874
     45        1          -0.000014235    0.000737795    0.001821565
     46        1           0.001348492   -0.006491461   -0.000262920
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.001715583   -0.000156472   -0.001091740
     49        1          -0.002166782   -0.003195820   -0.000216550
     50        1           0.000434255    0.001297569    0.001094737
     51        6          -0.002118592   -0.004656687    0.000581843
     52        1           0.001690242   -0.000742823    0.002366540
     53        1           0.002309976    0.003662118   -0.000472132
     54        6           0.000321009    0.000826458    0.000037109
     55        1          -0.000073584   -0.000646474   -0.000496760
     56        1           0.001409994   -0.000780141    0.000627537
     57        6           0.001631374    0.003004427   -0.004925471
     58        8           0.000551057   -0.004068450    0.009715376
     59        7           0.000404640   -0.002983800    0.003322059
     60        1          -0.001518867   -0.000147937   -0.002493717
     61        1           0.000713998    0.000771469   -0.000395342
     62       30          -0.002448567   -0.000640118   -0.002465343
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009715376 RMS     0.001465021

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006111167 RMS     0.001330819
 Search for a local minimum.
 Step number  71 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   69   70   71   65
 ITU=  0  0  0  0  0 -1  1  1  1  1  1  1  1  1  1  1  0  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  0  1  0  1  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.50222.
 Iteration  1 RMS(Cart)=  0.01661870 RMS(Int)=  0.00007305
 Iteration  2 RMS(Cart)=  0.00014805 RMS(Int)=  0.00003328
 New curvilinear step failed, DQL= 1.56D-07 SP=-2.55D-01.
 ITry= 1 IFail=1 DXMaxC= 6.64D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.01661870 RMS(Int)=  0.00007305
 Iteration  2 RMS(Cart)=  0.00014805 RMS(Int)=  0.00003328
 New curvilinear step failed, DQL= 1.56D-07 SP=-2.55D-01.
 ITry= 2 IFail=1 DXMaxC= 6.64D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.01661870 RMS(Int)=  0.00007305
 Iteration  2 RMS(Cart)=  0.00014805 RMS(Int)=  0.00003328
 New curvilinear step failed, DQL= 1.56D-07 SP=-2.55D-01.
 ITry= 3 IFail=1 DXMaxC= 6.64D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.01661870 RMS(Int)=  0.00007305
 Iteration  2 RMS(Cart)=  0.00014805 RMS(Int)=  0.00003328
 New curvilinear step failed, DQL= 1.56D-07 SP=-2.55D-01.
 ITry= 4 IFail=1 DXMaxC= 6.64D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.01661870 RMS(Int)=  0.00007305
 Iteration  2 RMS(Cart)=  0.00014805 RMS(Int)=  0.00003328
 New curvilinear step failed, DQL= 1.56D-07 SP=-2.55D-01.
 ITry= 5 IFail=1 DXMaxC= 6.64D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.01661870 RMS(Int)=  0.00007305
 Iteration  2 RMS(Cart)=  0.00014805 RMS(Int)=  0.00003328
 New curvilinear step failed, DQL= 1.56D-07 SP=-2.55D-01.
 ITry= 6 IFail=1 DXMaxC= 6.64D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.01661870 RMS(Int)=  0.00007305
 Iteration  2 RMS(Cart)=  0.00014805 RMS(Int)=  0.00003328
 New curvilinear step failed, DQL= 1.56D-07 SP=-2.55D-01.
 ITry= 7 IFail=1 DXMaxC= 6.64D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.01661870 RMS(Int)=  0.00007305
 Iteration  2 RMS(Cart)=  0.00014805 RMS(Int)=  0.00003328
 New curvilinear step failed, DQL= 1.56D-07 SP=-2.55D-01.
 ITry= 8 IFail=1 DXMaxC= 6.64D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.01661870 RMS(Int)=  0.00007305
 Iteration  2 RMS(Cart)=  0.00014805 RMS(Int)=  0.00003328
 New curvilinear step failed, DQL= 1.56D-07 SP=-2.55D-01.
 ITry= 9 IFail=1 DXMaxC= 6.64D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.01661870 RMS(Int)=  0.00007305
 Iteration  2 RMS(Cart)=  0.00014805 RMS(Int)=  0.00003328
 New curvilinear step failed, DQL= 1.56D-07 SP=-2.55D-01.
 ITry=10 IFail=1 DXMaxC= 6.64D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00333584 RMS(Int)=  0.00289892 XScale=  4.99540937
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00333604 RMS(Int)=  0.00217221 XScale=  2.49564283
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00333685 RMS(Int)=  0.00144490 XScale=  1.66276399
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00333890 RMS(Int)=  0.00071822 XScale=  1.24684343
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00334482 RMS(Int)=  0.00002419 XScale=  0.99832714
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00066896 RMS(Int)=  0.00057366 XScale=  1.18775592
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00066931 RMS(Int)=  0.00042935 XScale=  1.13409602
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00066981 RMS(Int)=  0.00028537 XScale=  1.08518475
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00067059 RMS(Int)=  0.00014200 XScale=  1.04048408
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00067229 RMS(Int)=  0.00000870 XScale=  0.99965221
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00000985 RMS(Int)=  0.00000714 XScale=  1.00001027
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000413 RMS(Int)=  0.00000561 XScale=  5.12691841
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41429  -0.00085  -0.00006   0.00000  -0.00007  -8.41436
    Y1        1.14102   0.00023   0.00001   0.00000   0.00001   1.14103
    Z1        1.49726  -0.00134   0.00006   0.00000   0.00006   1.49732
    X7       -2.79384  -0.00042   0.00001   0.00000   0.00000  -2.79384
    Y7        8.99131   0.00006  -0.00013   0.00000  -0.00014   8.99117
    Z7        3.25693   0.00055  -0.00001   0.00000  -0.00001   3.25693
   X14       10.67123  -0.00029  -0.00005   0.00000  -0.00005  10.67118
   Y14        1.10937  -0.00091   0.00000   0.00000  -0.00001   1.10937
   Z14        4.16554   0.00048   0.00004   0.00000   0.00004   4.16558
   X47       -5.76924  -0.00041   0.00011   0.00000   0.00012  -5.76912
   Y47       -3.52335  -0.00455   0.00012   0.00000   0.00013  -3.52322
   Z47        6.28763   0.00240  -0.00009   0.00000  -0.00009   6.28753
    R1        2.91896   0.00166   0.00191   0.00000   0.00191   2.92088
    R2        2.07479  -0.00009  -0.00063   0.00000  -0.00063   2.07417
    R3        2.07490  -0.00023  -0.00032   0.00000  -0.00032   2.07458
    R4        2.07441   0.00000  -0.00029   0.00000  -0.00029   2.07412
    R5        2.93845   0.00079   0.00367   0.00000   0.00367   2.94212
    R6        2.07561   0.00004  -0.00011   0.00000  -0.00011   2.07551
    R7        2.07572  -0.00004  -0.00034   0.00000  -0.00034   2.07538
    R8        2.87088  -0.00027  -0.00021   0.00000  -0.00021   2.87067
    R9        2.06906   0.00010   0.00002   0.00000   0.00002   2.06909
   R10        2.07379  -0.00024  -0.00142   0.00000  -0.00142   2.07237
   R11        2.53138  -0.00115   0.00705   0.00000   0.00705   2.53842
   R12        2.38238   0.00036   0.00218   0.00000   0.00218   2.38456
   R13        2.09455   0.00179   0.00361   0.00000   0.00360   2.09815
   R14        6.93838  -0.00017   0.00989   0.00000   0.00990   6.94827
   R15        2.92222  -0.00017   0.00031   0.00000   0.00031   2.92253
   R16        2.06977   0.00072   0.00143   0.00000   0.00143   2.07120
   R17        2.07043   0.00008   0.00003   0.00000   0.00003   2.07046
   R18        2.07542   0.00054   0.00037   0.00000   0.00037   2.07579
   R19        2.83783  -0.00061   0.00073   0.00000   0.00073   2.83856
   R20        2.06895   0.00033   0.00043   0.00000   0.00043   2.06938
   R21        2.07752   0.00025  -0.00003   0.00000  -0.00003   2.07749
   R22        2.61761  -0.00045   0.00042   0.00000   0.00042   2.61803
   R23        2.65120   0.00055   0.00006   0.00000   0.00006   2.65125
   R24        2.65565  -0.00010  -0.00016   0.00000  -0.00016   2.65549
   R25        2.03933   0.00027   0.00057   0.00000   0.00057   2.03990
   R26        2.58708  -0.00087  -0.00114   0.00000  -0.00114   2.58593
   R27        1.91218   0.00007   0.00005   0.00000   0.00005   1.91223
   R28        2.53654   0.00031   0.00089   0.00000   0.00089   2.53744
   R29        2.03535   0.00030   0.00047   0.00000   0.00047   2.03582
   R30        3.92980  -0.00022   0.00362   0.00000   0.00362   3.93342
   R31        2.93859   0.00035  -0.00019   0.00000  -0.00018   2.93841
   R32        2.07549  -0.00046  -0.00080   0.00000  -0.00080   2.07468
   R33        2.07295  -0.00004  -0.00020   0.00000  -0.00020   2.07275
   R34        2.07052   0.00010   0.00016   0.00000   0.00016   2.07068
   R35        2.83891   0.00057   0.00181   0.00000   0.00181   2.84071
   R36        2.07160  -0.00034  -0.00049   0.00000  -0.00049   2.07110
   R37        2.07630  -0.00005  -0.00033   0.00000  -0.00033   2.07598
   R38        2.62055  -0.00045  -0.00134   0.00000  -0.00135   2.61919
   R39        2.65463  -0.00092   0.00127   0.00000   0.00128   2.65591
   R40        2.65536   0.00008   0.00008   0.00000   0.00008   2.65543
   R41        2.03959  -0.00068  -0.00079   0.00000  -0.00079   2.03880
   R42        2.58843  -0.00026  -0.00143   0.00000  -0.00143   2.58700
   R43        1.91551  -0.00058  -0.00065   0.00000  -0.00065   1.91486
   R44        2.54104  -0.00165  -0.00119   0.00000  -0.00119   2.53984
   R45        2.03945  -0.00050  -0.00060   0.00000  -0.00060   2.03886
   R46        3.92820   0.00010   0.00217   0.00000   0.00215   3.93036
   R47        1.83986  -0.00121  -0.00014   0.00000  -0.00014   1.83972
   R48        2.55264  -0.00218   0.00954   0.00000   0.00953   2.56218
   R49        3.63346   0.00322   0.00240   0.00000   0.00240   3.63586
   R50        2.06370   0.00122   0.00080   0.00000   0.00080   2.06451
   R51        2.06490   0.00371   0.00598   0.00000   0.00598   2.07089
   R52        2.06899   0.00159   0.00221   0.00000   0.00221   2.07119
   R53        2.90958   0.00396   0.00389   0.00000   0.00389   2.91346
   R54        2.06704   0.00269   0.00246   0.00000   0.00246   2.06950
   R55        2.06299   0.00428   0.00698   0.00000   0.00698   2.06997
   R56        2.94709   0.00076   0.00100   0.00000   0.00099   2.94807
   R57        2.07117   0.00043   0.00077   0.00000   0.00077   2.07194
   R58        2.06600   0.00166   0.00210   0.00000   0.00210   2.06811
   R59        2.86213   0.00004   0.00184   0.00000   0.00184   2.86397
   R60        2.44141  -0.00356  -0.00440   0.00000  -0.00440   2.43701
   R61        2.52656   0.00075   0.00538   0.00000   0.00538   2.53195
   R62        3.71972   0.00422   0.00880   0.00000   0.00881   3.72853
   R63        1.95720   0.00242   0.00449   0.00000   0.00449   1.96169
   R64        1.91566  -0.00111  -0.00118   0.00000  -0.00118   1.91448
    A1        1.93719   0.00014  -0.00038   0.00000  -0.00038   1.93681
    A2        1.93202   0.00009   0.00040   0.00000   0.00040   1.93242
    A3        1.93757   0.00006  -0.00060   0.00000  -0.00060   1.93697
    A4        1.88536  -0.00021   0.00042   0.00000   0.00042   1.88579
    A5        1.88705  -0.00006  -0.00009   0.00000  -0.00009   1.88696
    A6        1.88265  -0.00005   0.00028   0.00000   0.00028   1.88293
    A7        1.99174   0.00021   0.00187   0.00000   0.00187   1.99361
    A8        1.91094  -0.00003   0.00031   0.00000   0.00031   1.91125
    A9        1.92050  -0.00025  -0.00080   0.00000  -0.00080   1.91970
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   A13        1.97295  -0.00273  -0.00044   0.00000  -0.00043   1.97252
   A14        1.92040   0.00071   0.00003   0.00000   0.00003   1.92043
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   A16        1.88611   0.00054  -0.00065   0.00000  -0.00066   1.88545
   A17        1.88953   0.00086   0.00103   0.00000   0.00103   1.89056
   A18        1.89601  -0.00035   0.00069   0.00000   0.00069   1.89669
   A19        1.99506   0.00247   0.00034   0.00000   0.00034   1.99540
   A20        2.13603  -0.00117   0.00046   0.00000   0.00046   2.13649
   A21        2.15174  -0.00131  -0.00086   0.00000  -0.00086   2.15088
   A22        2.06206   0.00210  -0.00164   0.00000  -0.00165   2.06041
   A23        1.45992   0.00043   0.00277   0.00000   0.00278   1.46269
   A24        1.94130  -0.00004   0.00071   0.00000   0.00071   1.94200
   A25        1.92363  -0.00001   0.00055   0.00000   0.00055   1.92418
   A26        1.95768   0.00002  -0.00013   0.00000  -0.00013   1.95755
   A27        1.88488   0.00004  -0.00049   0.00000  -0.00049   1.88439
   A28        1.88742   0.00003  -0.00077   0.00000  -0.00077   1.88664
   A29        1.86584  -0.00004   0.00008   0.00000   0.00008   1.86592
   A30        1.96874  -0.00076   0.00095   0.00000   0.00096   1.96970
   A31        1.91528   0.00031   0.00063   0.00000   0.00063   1.91591
   A32        1.91188   0.00010  -0.00069   0.00000  -0.00069   1.91119
   A33        1.88587   0.00025  -0.00067   0.00000  -0.00067   1.88520
   A34        1.92345   0.00020  -0.00008   0.00000  -0.00008   1.92337
   A35        1.85501  -0.00007  -0.00020   0.00000  -0.00020   1.85481
   A36        2.30697   0.00026  -0.00150   0.00000  -0.00149   2.30548
   A37        2.14238  -0.00061   0.00126   0.00000   0.00125   2.14363
   A38        1.83374   0.00035   0.00025   0.00000   0.00025   1.83399
   A39        1.90987  -0.00057  -0.00060   0.00000  -0.00061   1.90927
   A40        2.25415   0.00019   0.00044   0.00000   0.00045   2.25459
   A41        2.11917   0.00038   0.00015   0.00000   0.00015   2.11932
   A42        1.90078  -0.00003   0.00024   0.00000   0.00024   1.90102
   A43        2.18767   0.00004  -0.00003   0.00000  -0.00003   2.18764
   A44        2.19427   0.00000  -0.00021   0.00000  -0.00021   2.19406
   A45        1.91530  -0.00027  -0.00020   0.00000  -0.00019   1.91510
   A46        2.16692   0.00020  -0.00006   0.00000  -0.00006   2.16686
   A47        2.20096   0.00007   0.00025   0.00000   0.00025   2.20121
   A48        1.86508   0.00052   0.00030   0.00000   0.00030   1.86538
   A49        2.21244  -0.00103   0.00414   0.00000   0.00415   2.21659
   A50        2.20234   0.00050  -0.00456   0.00000  -0.00457   2.19777
   A51        1.95027  -0.00018   0.00054   0.00000   0.00054   1.95081
   A52        1.93568  -0.00009  -0.00002   0.00000  -0.00002   1.93566
   A53        1.92317   0.00001  -0.00029   0.00000  -0.00029   1.92288
   A54        1.88687   0.00015   0.00046   0.00000   0.00046   1.88733
   A55        1.87911   0.00014   0.00016   0.00000   0.00016   1.87927
   A56        1.88656  -0.00002  -0.00088   0.00000  -0.00088   1.88567
   A57        1.96530   0.00001   0.00195   0.00000   0.00194   1.96724
   A58        1.90614   0.00013   0.00060   0.00000   0.00060   1.90675
   A59        1.91637  -0.00026  -0.00076   0.00000  -0.00076   1.91561
   A60        1.89162  -0.00006   0.00006   0.00000   0.00007   1.89169
   A61        1.92650   0.00006  -0.00200   0.00000  -0.00199   1.92450
   A62        1.85431   0.00014   0.00007   0.00000   0.00007   1.85438
   A63        2.29752   0.00119   0.00433   0.00000   0.00432   2.30184
   A64        2.15635  -0.00089  -0.00334   0.00000  -0.00333   2.15302
   A65        1.82800  -0.00031  -0.00097   0.00000  -0.00097   1.82703
   A66        1.91593   0.00004   0.00064   0.00000   0.00064   1.91658
   A67        2.24414   0.00001  -0.00010   0.00000  -0.00010   2.24404
   A68        2.12302  -0.00004  -0.00054   0.00000  -0.00054   2.12248
   A69        1.90393   0.00021   0.00032   0.00000   0.00032   1.90425
   A70        2.18815   0.00007  -0.00037   0.00000  -0.00037   2.18778
   A71        2.19096  -0.00027   0.00004   0.00000   0.00004   2.19101
   A72        1.91513   0.00015   0.00020   0.00000   0.00020   1.91533
   A73        2.17342  -0.00017   0.00000   0.00000   0.00000   2.17342
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   A75        1.86165  -0.00009  -0.00019   0.00000  -0.00019   1.86146
   A76        2.17433  -0.00035   0.00829   0.00000   0.00827   2.18260
   A77        2.14105   0.00053  -0.00916   0.00000  -0.00915   2.13189
   A78        1.99037   0.00004   0.00158   0.00000   0.00158   1.99196
   A79        2.25592  -0.00001   0.00306   0.00000   0.00307   2.25898
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   A81        1.08392   0.00208  -0.00120   0.00000  -0.00120   1.08272
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   A84        1.87562  -0.00014   0.00233   0.00000   0.00233   1.87795
   A85        1.94358   0.00208   0.00595   0.00000   0.00595   1.94953
   A86        1.86699   0.00097   0.00291   0.00000   0.00292   1.86991
   A87        1.94517  -0.00088  -0.00314   0.00000  -0.00314   1.94203
   A88        1.93146  -0.00101  -0.00301   0.00000  -0.00301   1.92845
   A89        1.90494   0.00133   0.00511   0.00000   0.00512   1.91006
   A90        1.92655  -0.00078  -0.00473   0.00000  -0.00473   1.92182
   A91        1.98154  -0.00055   0.00298   0.00000   0.00297   1.98451
   A92        1.87495  -0.00037  -0.00334   0.00000  -0.00335   1.87160
   A93        1.87774  -0.00033  -0.00104   0.00000  -0.00102   1.87671
   A94        1.89463   0.00072   0.00071   0.00000   0.00072   1.89534
   A95        1.91072   0.00064   0.00229   0.00000   0.00228   1.91300
   A96        1.91515   0.00086  -0.00132   0.00000  -0.00132   1.91383
   A97        1.91966  -0.00202   0.00258   0.00000   0.00259   1.92225
   A98        1.89182  -0.00048  -0.00107   0.00000  -0.00106   1.89075
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   A101       2.09137  -0.00179   0.00212   0.00000   0.00212   2.09349
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   A110       1.86063   0.00105   0.00592   0.00000   0.00595   1.86658
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   D78       -3.12460  -0.00005   0.00025   0.00000   0.00025  -3.12435
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   D83        0.34878   0.00029  -0.00157   0.00000  -0.00157   0.34721
   D84       -2.85680  -0.00012  -0.00121   0.00000  -0.00121  -2.85801
   D85        2.37284   0.00045  -0.00254   0.00000  -0.00254   2.37031
   D86       -0.83273   0.00004  -0.00218   0.00000  -0.00218  -0.83491
   D87        3.07130  -0.00077   0.00068   0.00000   0.00067   3.07197
   D88       -0.08559  -0.00041   0.00106   0.00000   0.00105  -0.08454
   D89       -0.01517  -0.00039   0.00048   0.00000   0.00047  -0.01470
   D90        3.11113  -0.00003   0.00085   0.00000   0.00085   3.11198
   D91       -3.08278   0.00062  -0.00059   0.00000  -0.00058  -3.08337
   D92        0.07582   0.00033  -0.00020   0.00000  -0.00020   0.07562
   D93        0.00938   0.00036  -0.00011   0.00000  -0.00010   0.00927
   D94       -3.11520   0.00007   0.00028   0.00000   0.00028  -3.11493
   D95        0.01555   0.00029  -0.00067   0.00000  -0.00066   0.01489
   D96       -2.65428  -0.00005   0.00461   0.00000   0.00462  -2.64967
   D97       -3.11200  -0.00004  -0.00101   0.00000  -0.00101  -3.11301
   D98        0.50135  -0.00039   0.00427   0.00000   0.00426   0.50561
   D99        0.00001  -0.00019  -0.00031   0.00000  -0.00032  -0.00030
   D100       3.13167  -0.00031   0.00113   0.00000   0.00112   3.13279
   D101       3.12456   0.00010  -0.00071   0.00000  -0.00070   3.12386
   D102      -0.02697  -0.00002   0.00074   0.00000   0.00074  -0.02624
   D103      -0.00936  -0.00005   0.00060   0.00000   0.00060  -0.00876
   D104       2.67162  -0.00001   0.00127   0.00000   0.00124   2.67285
   D105      -3.14087   0.00007  -0.00087   0.00000  -0.00086   3.14145
   D106      -0.45989   0.00011  -0.00020   0.00000  -0.00022  -0.46012
   D107       1.18839   0.00109   0.00090   0.00000   0.00092   1.18930
   D108      -3.11618  -0.00280  -0.00712   0.00000  -0.00713  -3.12331
   D109      -0.75317   0.00102  -0.00629   0.00000  -0.00630  -0.75947
   D110      -1.40963   0.00091   0.00364   0.00000   0.00366  -1.40597
   D111       0.56899  -0.00299  -0.00438   0.00000  -0.00439   0.56460
   D112       2.93199   0.00084  -0.00355   0.00000  -0.00355   2.92844
   D113      -0.80341   0.00233  -0.00142   0.00000  -0.00142  -0.80483
   D114       1.82993   0.00611   0.00182   0.00000   0.00181   1.83174
   D115       2.51878   0.00038  -0.00232   0.00000  -0.00231   2.51647
   D116      -0.20701  -0.00239  -0.00648   0.00000  -0.00648  -0.21349
   D117       2.78744  -0.00090  -0.00085   0.00000  -0.00088   2.78656
   D118       0.87511   0.00122   0.00562   0.00000   0.00564   0.88076
   D119      -1.43939   0.00168   0.00461   0.00000   0.00462  -1.43476
   D120      -0.85070   0.00250   0.00329   0.00000   0.00326  -0.84744
   D121      -2.76302   0.00463   0.00976   0.00000   0.00978  -2.75324
   D122       1.20567   0.00509   0.00874   0.00000   0.00876   1.21443
   D123       3.07809   0.00030   0.00182   0.00000   0.00182   3.07991
   D124       1.02118   0.00041   0.00562   0.00000   0.00561   1.02680
   D125      -1.11066   0.00045   0.00611   0.00000   0.00611  -1.10455
   D126      -1.08228  -0.00020  -0.00268   0.00000  -0.00267  -1.08495
   D127      -3.13918  -0.00009   0.00112   0.00000   0.00112  -3.13806
   D128       1.01217  -0.00005   0.00161   0.00000   0.00161   1.01378
   D129       0.99300  -0.00022  -0.00302   0.00000  -0.00301   0.98999
   D130      -1.06390  -0.00010   0.00078   0.00000   0.00078  -1.06312
   D131       3.08745  -0.00006   0.00128   0.00000   0.00127   3.08872
   D132      -1.05735  -0.00032  -0.01591   0.00000  -0.01590  -1.07325
   D133      -3.13153  -0.00064  -0.01519   0.00000  -0.01519   3.13646
   D134       1.06951  -0.00125  -0.01532   0.00000  -0.01532   1.05419
   D135       1.05246   0.00077  -0.00828   0.00000  -0.00828   1.04418
   D136      -1.02172   0.00045  -0.00757   0.00000  -0.00757  -1.02929
   D137      -3.10386  -0.00015  -0.00770   0.00000  -0.00770  -3.11156
   D138       3.07639   0.00053  -0.01238   0.00000  -0.01238   3.06401
   D139       1.00220   0.00021  -0.01167   0.00000  -0.01167   0.99053
   D140      -1.07994  -0.00039  -0.01180   0.00000  -0.01180  -1.09173
   D141       1.29254   0.00114  -0.00858   0.00000  -0.00858   1.28396
   D142      -1.77569   0.00052  -0.00751   0.00000  -0.00751  -1.78321
   D143      -2.87668   0.00059  -0.00536   0.00000  -0.00535  -2.88204
   D144       0.33827  -0.00004  -0.00429   0.00000  -0.00429   0.33398
   D145      -0.80256   0.00064  -0.00819   0.00000  -0.00819  -0.81075
   D146       2.41239   0.00001  -0.00712   0.00000  -0.00713   2.40527
   D147      -2.84121   0.00430   0.01225   0.00000   0.01223  -2.82898
   D148       0.22596   0.00462   0.01126   0.00000   0.01125   0.23721
   D149       2.84312   0.00073   0.00551   0.00000   0.00552   2.84863
   D150      -0.06966   0.00021   0.00085   0.00000   0.00086  -0.06880
   D151      -0.22444   0.00037   0.00640   0.00000   0.00640  -0.21804
   D152      -3.13721  -0.00014   0.00174   0.00000   0.00174  -3.13547
   D153       1.69405   0.00388  -0.01322   0.00000  -0.01321   1.68084
   D154      -2.73707   0.00306  -0.01000   0.00000  -0.01002  -2.74709
   D155      -0.35428   0.00355  -0.01297   0.00000  -0.01296  -0.36725
         Item               Value     Threshold  Converged?
 Maximum Force            0.006052     0.000450     NO 
 RMS     Force            0.001319     0.000300     NO 
 Maximum Displacement     0.066360     0.001800     NO 
 RMS     Displacement     0.016698     0.001200     NO 
 Predicted change in Energy=-1.796320D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.137904    0.831540    1.062574
      2          6           0       -4.638270    1.365364   -0.298944
      3          6           0       -4.777620    0.274268   -1.400777
      4          6           0       -3.467947   -0.432293   -1.706020
      5          8           0       -2.546486    0.343053   -2.301117
      6          8           0       -3.260075   -1.636704   -1.392227
      7          6           0       -1.196299    5.058331    1.734177
      8          6           0       -0.903820    4.582835    0.291912
      9          6           0       -0.244045    3.234213    0.244727
     10          6           0       -0.530441    2.084841   -0.473788
     11          7           0        0.874805    2.907281    1.025529
     12          6           0        1.228253    1.609640    0.773010
     13          7           0        0.395346    1.082220   -0.138628
     14          6           0        6.054648    1.112070    1.234990
     15          6           0        5.905970   -0.355868    0.744187
     16          6           0        4.701768   -0.555414   -0.133202
     17          6           0        3.447985   -1.087695    0.123212
     18          7           0        4.639604   -0.125354   -1.469787
     19          6           0        3.391366   -0.387300   -1.967183
     20          7           0        2.637238   -0.968015   -1.018251
     21          1           0       -4.755252   -0.008477    1.406060
     22          1           0       -4.178617    1.618441    1.826996
     23          1           0       -3.099048    0.484670    0.990920
     24          1           0       -5.626181    1.827879   -0.170882
     25          1           0       -3.965082    2.152610   -0.663913
     26          1           0       -5.506098   -0.481746   -1.089976
     27          1           0       -5.135909    0.749281   -2.321993
     28          1           0       -1.827776    4.339886    2.269298
     29          1           0       -1.719189    6.021000    1.717349
     30          1           0       -0.276606    5.204438    2.316785
     31          1           0       -1.838757    4.522466   -0.275034
     32          1           0       -0.280090    5.328750   -0.221082
     33          1           0       -1.314556    1.908778   -1.194498
     34          1           0        1.326279    3.524069    1.688629
     35          1           0        2.057199    1.106345    1.242200
     36          1           0        6.146935    1.814507    0.396303
     37          1           0        5.189361    1.412549    1.838377
     38          1           0        6.952481    1.214178    1.854789
     39          1           0        5.815382   -1.019470    1.611712
     40          1           0        6.817774   -0.664600    0.214912
     41          1           0        3.085787   -1.550325    1.028076
     42          1           0        5.402860    0.296019   -1.986184
     43          1           0        3.070460   -0.150523   -2.969688
     44          8           0       -0.342690   -0.682643   -2.691709
     45          1           0       -0.258911   -1.247146   -3.480435
     46          1           0       -1.563072   -0.109866   -2.547108
     47          6           0       -2.366016   -1.646220    3.342538
     48          1           0       -2.663733   -1.236916    2.374359
     49          1           0       -3.056649   -2.455858    3.604138
     50          1           0       -2.496570   -0.855970    4.090695
     51          6           0       -0.905480   -2.139760    3.328020
     52          1           0       -0.626812   -2.483048    4.329924
     53          1           0       -0.232042   -1.315824    3.068270
     54          6           0       -0.652043   -3.319854    2.339631
     55          1           0       -1.261105   -4.182972    2.633261
     56          1           0        0.401672   -3.612871    2.378667
     57          6           0       -0.979878   -2.893310    0.922777
     58          8           0       -0.188085   -2.094965    0.291268
     59          7           0       -2.136755   -3.284051    0.371280
     60          1           0       -2.496665   -2.802710   -0.475117
     61          1           0       -2.756507   -3.907187    0.875239
     62         30           0        0.563823   -0.805573   -0.999093
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1737233      0.1074531      0.0915088
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2958.9165176193 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19698 LenP2D=   74066.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Lowest energy guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.002310    0.000621   -0.000439 Ang=   0.28 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.002335   -0.000641    0.000446 Ang=  -0.28 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48450712     A.U. after    6 cycles
            NFock=  6  Conv=0.98D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19698 LenP2D=   74066.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000060782   -0.000355497   -0.000623664
      3        6          -0.000761923    0.000185307    0.000580589
      4        6           0.001892964    0.002863799   -0.000463555
      5        8           0.000679399    0.000776728    0.000829062
      6        8          -0.000291156    0.000466793   -0.001691743
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000208423   -0.000356761   -0.000171129
      9        6          -0.000966092   -0.000202013   -0.000476708
     10        6           0.000362374    0.000136252   -0.000702792
     11        7          -0.000072341   -0.000244604    0.000663391
     12        6          -0.000074517    0.000566513    0.000107882
     13        7           0.001063998   -0.000171604    0.000899192
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000262018    0.000389706    0.000382768
     16        6           0.000335339   -0.001283137   -0.000930080
     17        6          -0.000486205   -0.000072020    0.000279387
     18        7           0.000726856   -0.000302962    0.001128398
     19        6          -0.000557147   -0.001127699    0.000063855
     20        7           0.000243014    0.002980800   -0.000375733
     21        1          -0.000213941    0.000096500    0.000299260
     22        1           0.000004353   -0.000126743   -0.000066517
     23        1           0.000035040   -0.000152986   -0.000007305
     24        1          -0.000103650    0.000000701    0.000177127
     25        1           0.000109745    0.000020100    0.000049666
     26        1           0.000108093   -0.000203756    0.000035253
     27        1          -0.000009539   -0.000062361   -0.000278266
     28        1          -0.000139488   -0.000232050    0.000014923
     29        1           0.000016268    0.000077129   -0.000061135
     30        1           0.000358667    0.000178349    0.000215333
     31        1          -0.000136203    0.000064736   -0.000122997
     32        1           0.000311592    0.000120512    0.000010203
     33        1          -0.000278150   -0.000013889    0.000145074
     34        1           0.000113738    0.000079023   -0.000056744
     35        1           0.000191204   -0.000089585   -0.000107637
     36        1          -0.000025207   -0.000261322    0.000047527
     37        1          -0.000065974   -0.000039694   -0.000018967
     38        1          -0.000045312   -0.000091136    0.000141566
     39        1           0.000009947    0.000054788   -0.000177093
     40        1           0.000139392    0.000370085   -0.000222871
     41        1           0.000188616    0.000111008   -0.000310735
     42        1          -0.000251422   -0.000265645   -0.000082112
     43        1          -0.000000259    0.000304288    0.000321547
     44        8          -0.002553177    0.003329232   -0.001966164
     45        1          -0.000158260    0.000620977    0.001833562
     46        1           0.000161642   -0.006311365   -0.000156447
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000919171   -0.000065057   -0.000844078
     49        1          -0.001037243   -0.001488767   -0.000204251
     50        1           0.000271812    0.000621087    0.000480129
     51        6          -0.000889375   -0.002402546   -0.000238430
     52        1           0.000948613   -0.000457377    0.001601867
     53        1           0.001035471    0.001749694   -0.000229883
     54        6           0.000449706    0.000521870   -0.000232139
     55        1          -0.000014233   -0.000337645   -0.000342368
     56        1           0.000765895   -0.000607886    0.000465045
     57        6          -0.000968566    0.002624229   -0.005611957
     58        8           0.002259061   -0.002743169    0.008752194
     59        7           0.000699166   -0.000714649    0.000956067
     60        1          -0.000542849   -0.000573384   -0.000045823
     61        1           0.000294987    0.000429663   -0.000191844
     62       30          -0.002935663   -0.000730216   -0.002480577
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008752194 RMS     0.001215437

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005100909 RMS     0.000746453
 Search for a local minimum.
 Step number  72 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   69   70   71   65   72
 ITU=  0  0  0  0  0  0 -1  1  1  1  1  1  1  1  1  1  1  0  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  0  1  0  1
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00036   0.00064   0.00112   0.00231   0.00246
     Eigenvalues ---    0.00265   0.00305   0.00314   0.00351   0.00426
     Eigenvalues ---    0.00601   0.00808   0.00828   0.01105   0.01276
     Eigenvalues ---    0.01468   0.01553   0.01686   0.01838   0.02040
     Eigenvalues ---    0.02154   0.02299   0.02360   0.02365   0.02382
     Eigenvalues ---    0.02496   0.02604   0.02629   0.02745   0.02941
     Eigenvalues ---    0.03093   0.03137   0.03374   0.03505   0.03797
     Eigenvalues ---    0.03937   0.03957   0.04124   0.04524   0.04558
     Eigenvalues ---    0.04691   0.04748   0.04863   0.05005   0.05174
     Eigenvalues ---    0.05338   0.05349   0.05394   0.05434   0.05456
     Eigenvalues ---    0.05527   0.05546   0.05574   0.05589   0.05607
     Eigenvalues ---    0.05750   0.06334   0.07037   0.08013   0.08387
     Eigenvalues ---    0.08576   0.08685   0.08889   0.09228   0.09451
     Eigenvalues ---    0.09620   0.10080   0.11101   0.11682   0.12402
     Eigenvalues ---    0.12483   0.12914   0.12954   0.13206   0.13743
     Eigenvalues ---    0.14242   0.14757   0.14980   0.15709   0.15791
     Eigenvalues ---    0.15883   0.15936   0.15970   0.15994   0.16000
     Eigenvalues ---    0.16000   0.16006   0.16011   0.16020   0.16024
     Eigenvalues ---    0.16063   0.16088   0.16111   0.16187   0.16362
     Eigenvalues ---    0.16414   0.16673   0.17072   0.17640   0.18913
     Eigenvalues ---    0.19896   0.20885   0.21162   0.21901   0.22355
     Eigenvalues ---    0.22577   0.22782   0.22930   0.23128   0.23698
     Eigenvalues ---    0.24166   0.24374   0.24581   0.25041   0.26726
     Eigenvalues ---    0.27746   0.27943   0.28798   0.29110   0.29259
     Eigenvalues ---    0.29871   0.30543   0.31590   0.32575   0.32801
     Eigenvalues ---    0.33970   0.36018   0.36619   0.36891   0.37053
     Eigenvalues ---    0.37144   0.37154   0.37192   0.37215   0.37218
     Eigenvalues ---    0.37223   0.37226   0.37228   0.37229   0.37231
     Eigenvalues ---    0.37234   0.37239   0.37246   0.37253   0.37262
     Eigenvalues ---    0.37271   0.37286   0.37298   0.37310   0.37541
     Eigenvalues ---    0.37573   0.38308   0.38936   0.40237   0.41335
     Eigenvalues ---    0.42959   0.43825   0.44811   0.47211   0.47526
     Eigenvalues ---    0.47610   0.47708   0.48405   0.50522   0.51472
     Eigenvalues ---    0.58124   0.59005   0.59713   0.60824   0.63467
     Eigenvalues ---    0.67938   0.70619   0.71923   4.710481000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.33020700D-03 EMin= 3.60125422D-04
 Quartic linear search produced a step of -0.00160.
 Iteration  1 RMS(Cart)=  0.10819267 RMS(Int)=  0.00949709
 Iteration  2 RMS(Cart)=  0.04570324 RMS(Int)=  0.00198339
 Iteration  3 RMS(Cart)=  0.00319778 RMS(Int)=  0.00164322
 New curvilinear step failed, DQL= 6.27D-04 SP=-1.14D-02.
 ITry= 1 IFail=1 DXMaxC= 8.03D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10322885 RMS(Int)=  0.00781882
 Iteration  2 RMS(Cart)=  0.03375072 RMS(Int)=  0.00150183
 Iteration  3 RMS(Cart)=  0.00200740 RMS(Int)=  0.00133506
 New curvilinear step failed, DQL= 5.90D-04 SP=-5.33D-03.
 ITry= 2 IFail=1 DXMaxC= 7.30D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09831525 RMS(Int)=  0.00638750
 Iteration  2 RMS(Cart)=  0.02244972 RMS(Int)=  0.00112013
 Iteration  3 RMS(Cart)=  0.00112066 RMS(Int)=  0.00105775
 New curvilinear step failed, DQL= 5.38D-04 SP=-1.56D-03.
 ITry= 3 IFail=1 DXMaxC= 6.55D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09334314 RMS(Int)=  0.00517707
 Iteration  2 RMS(Cart)=  0.01150294 RMS(Int)=  0.00082264
 Iteration  3 RMS(Cart)=  0.00048364 RMS(Int)=  0.00081187
 Iteration  4 RMS(Cart)=  0.00000019 RMS(Int)=  0.00081187
 ITry= 4 IFail=0 DXMaxC= 5.79D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41436  -0.00045   0.00000   0.00000   0.00000  -8.41436
    Y1        1.14103   0.00009   0.00000   0.00000   0.00000   1.14103
    Z1        1.49732   0.00000   0.00000   0.00000   0.00000   1.49732
    X7       -2.79384   0.00000   0.00000   0.00000   0.00000  -2.79384
    Y7        8.99117   0.00010   0.00000   0.00000   0.00000   8.99117
    Z7        3.25693   0.00013   0.00000   0.00000   0.00000   3.25693
   X14       10.67118  -0.00002   0.00000   0.00000   0.00000  10.67118
   Y14        1.10937  -0.00037   0.00000   0.00000   0.00000   1.10937
   Z14        4.16558   0.00016   0.00000   0.00000   0.00000   4.16558
   X47       -5.76912  -0.00025   0.00000   0.00000   0.00000  -5.76912
   Y47       -3.52322  -0.00217   0.00000   0.00000   0.00000  -3.52322
   Z47        6.28753   0.00070   0.00000   0.00000   0.00000   6.28753
    R1        2.92088   0.00036   0.00000   0.02912   0.02061   2.94149
    R2        2.07417   0.00014   0.00000   0.02869   0.01971   2.09388
    R3        2.07458  -0.00014   0.00000   0.01368   0.01011   2.08469
    R4        2.07412   0.00009   0.00000   0.01054   0.00711   2.08123
    R5        2.94212  -0.00054   0.00001   0.01096   0.00717   2.94929
    R6        2.07551   0.00009   0.00000   0.00302   0.00212   2.07762
    R7        2.07538   0.00007   0.00000   0.02278   0.01594   2.09132
    R8        2.87067  -0.00005   0.00000   0.00719   0.00467   2.87534
    R9        2.06909   0.00007   0.00000   0.03362   0.02354   2.09262
   R10        2.07237   0.00022   0.00000   0.04574   0.03202   2.10440
   R11        2.53842  -0.00233   0.00001  -0.05580  -0.03817   2.50026
   R12        2.38456  -0.00044   0.00000  -0.01342  -0.00930   2.37526
   R13        2.09815  -0.00005   0.00001   0.00950   0.00691   2.10506
   R14        6.94827  -0.00080   0.00002  -0.04068  -0.02923   6.91904
   R15        2.92253  -0.00006   0.00000   0.02672   0.01922   2.94174
   R16        2.07120   0.00024   0.00000   0.07193   0.04928   2.12047
   R17        2.07046   0.00007   0.00000   0.02486   0.01824   2.08870
   R18        2.07579   0.00043   0.00000   0.07637   0.05346   2.12925
   R19        2.83856  -0.00047   0.00000   0.00173   0.00038   2.83894
   R20        2.06938   0.00018   0.00000   0.03606   0.02524   2.09462
   R21        2.07749   0.00027   0.00000   0.03462   0.02423   2.10172
   R22        2.61803  -0.00041   0.00000   0.00906   0.00611   2.62415
   R23        2.65125   0.00050   0.00000   0.03420   0.02369   2.67494
   R24        2.65549   0.00009   0.00000   0.03221   0.02229   2.67778
   R25        2.03990   0.00007   0.00000   0.02229   0.01561   2.05551
   R26        2.58593  -0.00019   0.00000   0.00659   0.00408   2.59001
   R27        1.91223   0.00005   0.00000   0.01101   0.00771   1.91994
   R28        2.53744   0.00009   0.00000   0.02038   0.01417   2.55161
   R29        2.03582   0.00012   0.00000   0.02513   0.01759   2.05341
   R30        3.93342  -0.00019   0.00001  -0.00898  -0.00698   3.92645
   R31        2.93841  -0.00003   0.00000   0.01994   0.01366   2.95207
   R32        2.07468  -0.00020   0.00000   0.01664   0.01168   2.08636
   R33        2.07275   0.00003   0.00000   0.01475   0.01037   2.08312
   R34        2.07068   0.00005   0.00000   0.00455   0.00328   2.07395
   R35        2.84071  -0.00007   0.00000  -0.00373  -0.00270   2.83801
   R36        2.07110  -0.00017   0.00000   0.00882   0.00618   2.07728
   R37        2.07598   0.00009   0.00000   0.00496   0.00347   2.07945
   R38        2.61919  -0.00016   0.00000   0.01392   0.00969   2.62888
   R39        2.65591  -0.00097   0.00000  -0.00883  -0.00625   2.64965
   R40        2.65543  -0.00005   0.00000   0.00446   0.00313   2.65856
   R41        2.03880  -0.00038   0.00000   0.00769   0.00538   2.04418
   R42        2.58700   0.00040   0.00000   0.00496   0.00342   2.59042
   R43        1.91486  -0.00027   0.00000   0.00368   0.00258   1.91744
   R44        2.53984  -0.00082   0.00000   0.00119   0.00088   2.54072
   R45        2.03886  -0.00025   0.00000   0.00644   0.00451   2.04336
   R46        3.93036  -0.00015   0.00000  -0.00646  -0.00455   3.92581
   R47        1.83972  -0.00121   0.00000   0.03996   0.02849   1.86820
   R48        2.56218  -0.00298   0.00002  -0.04005  -0.02781   2.53436
   R49        3.63586   0.00162   0.00000   0.03019   0.02118   3.65704
   R50        2.06451   0.00089   0.00000   0.10157   0.07002   2.13452
   R51        2.07089   0.00173   0.00001   0.02326   0.01770   2.08858
   R52        2.07119   0.00072   0.00000   0.07718   0.05308   2.12427
   R53        2.91346   0.00191   0.00001   0.10331   0.07363   2.98710
   R54        2.06950   0.00178   0.00000   0.05089   0.03564   2.10514
   R55        2.06997   0.00200   0.00001   0.01311   0.00919   2.07916
   R56        2.94807   0.00009   0.00000   0.06799   0.04868   2.99675
   R57        2.07194   0.00019   0.00000   0.16673   0.11674   2.18868
   R58        2.06811   0.00097   0.00000   0.08343   0.05841   2.12651
   R59        2.86397  -0.00008   0.00000   0.12745   0.08827   2.95224
   R60        2.43701  -0.00328  -0.00001   0.25873   0.17983   2.61684
   R61        2.53195  -0.00050   0.00001   0.20642   0.14453   2.67648
   R62        3.72853   0.00178   0.00001   0.02140   0.01355   3.74207
   R63        1.96169  -0.00010   0.00001   0.19101   0.13374   2.09543
   R64        1.91448  -0.00054   0.00000   0.15884   0.11122   2.02569
    A1        1.93681   0.00021   0.00000   0.00936   0.00667   1.94348
    A2        1.93242  -0.00002   0.00000  -0.00520  -0.00400   1.92842
    A3        1.93697   0.00003   0.00000   0.00935   0.00661   1.94358
    A4        1.88579  -0.00019   0.00000   0.00123   0.00076   1.88655
    A5        1.88696  -0.00005   0.00000  -0.00544  -0.00342   1.88354
    A6        1.88293   0.00002   0.00000  -0.01002  -0.00717   1.87575
    A7        1.99361  -0.00030   0.00000  -0.00055  -0.00183   1.99178
    A8        1.91125   0.00000   0.00000  -0.00136  -0.00050   1.91075
    A9        1.91970   0.00001   0.00000   0.00088   0.00109   1.92079
   A10        1.87248   0.00030   0.00000  -0.00320  -0.00187   1.87062
   A11        1.89867   0.00001   0.00000   0.00368   0.00297   1.90164
   A12        1.86318   0.00000   0.00000   0.00055   0.00020   1.86338
   A13        1.97252  -0.00160   0.00000  -0.02693  -0.01985   1.95267
   A14        1.92043   0.00049   0.00000   0.02096   0.01453   1.93497
   A15        1.89671   0.00059   0.00000   0.00498   0.00411   1.90082
   A16        1.88545   0.00029   0.00000  -0.00162  -0.00073   1.88473
   A17        1.89056   0.00046   0.00000   0.00796   0.00587   1.89644
   A18        1.89669  -0.00020   0.00000  -0.00505  -0.00372   1.89297
   A19        1.99540   0.00130   0.00000   0.00959   0.00717   2.00257
   A20        2.13649  -0.00082   0.00000  -0.00664  -0.00577   2.13072
   A21        2.15088  -0.00048   0.00000  -0.00234  -0.00109   2.14979
   A22        2.06041   0.00172   0.00000   0.01167   0.00779   2.06820
   A23        1.46269  -0.00055   0.00000   0.01032   0.00739   1.47008
   A24        1.94200  -0.00013   0.00000  -0.00021   0.00025   1.94226
   A25        1.92418  -0.00007   0.00000  -0.02955  -0.02130   1.90288
   A26        1.95755   0.00002   0.00000   0.00779   0.00528   1.96283
   A27        1.88439   0.00011   0.00000   0.01243   0.00882   1.89321
   A28        1.88664   0.00010   0.00000   0.00146   0.00171   1.88835
   A29        1.86592  -0.00001   0.00000   0.00922   0.00593   1.87185
   A30        1.96970  -0.00027   0.00000  -0.00841  -0.00827   1.96143
   A31        1.91591   0.00011   0.00000   0.00022   0.00041   1.91632
   A32        1.91119   0.00001   0.00000   0.00807   0.00686   1.91805
   A33        1.88520   0.00014   0.00000   0.00387   0.00335   1.88854
   A34        1.92337   0.00002   0.00000  -0.00489  -0.00278   1.92059
   A35        1.85481   0.00001   0.00000   0.00165   0.00088   1.85569
   A36        2.30548   0.00036   0.00000   0.00543   0.00415   2.30964
   A37        2.14363  -0.00050   0.00000  -0.01081  -0.00830   2.13533
   A38        1.83399   0.00015   0.00000   0.00550   0.00420   1.83819
   A39        1.90927  -0.00018   0.00000  -0.01122  -0.00823   1.90104
   A40        2.25459   0.00001   0.00000   0.00177   0.00142   2.25601
   A41        2.11932   0.00017   0.00000   0.00947   0.00681   2.12613
   A42        1.90102  -0.00006   0.00000   0.00165   0.00098   1.90200
   A43        2.18764   0.00002   0.00000   0.00555   0.00391   2.19155
   A44        2.19406   0.00004   0.00000  -0.00649  -0.00453   2.18953
   A45        1.91510  -0.00017   0.00000  -0.00511  -0.00356   1.91154
   A46        2.16686   0.00018   0.00000  -0.00008  -0.00006   2.16680
   A47        2.20121  -0.00002   0.00000   0.00517   0.00361   2.20482
   A48        1.86538   0.00026   0.00000   0.00923   0.00662   1.87200
   A49        2.21659  -0.00123   0.00001  -0.01280  -0.00813   2.20846
   A50        2.19777   0.00095  -0.00001   0.00207   0.00047   2.19824
   A51        1.95081  -0.00021   0.00000  -0.00952  -0.00659   1.94421
   A52        1.93566  -0.00005   0.00000  -0.00668  -0.00462   1.93105
   A53        1.92288  -0.00004   0.00000   0.00084   0.00064   1.92352
   A54        1.88733   0.00012   0.00000   0.00253   0.00169   1.88902
   A55        1.87927   0.00016   0.00000   0.00909   0.00629   1.88556
   A56        1.88567   0.00003   0.00000   0.00466   0.00317   1.88884
   A57        1.96724  -0.00025   0.00000  -0.01302  -0.00923   1.95801
   A58        1.90675   0.00007   0.00000  -0.00439  -0.00307   1.90368
   A59        1.91561  -0.00008   0.00000   0.00321   0.00229   1.91790
   A60        1.89169   0.00003   0.00000  -0.00255  -0.00182   1.88987
   A61        1.92450   0.00016   0.00000   0.01223   0.00859   1.93310
   A62        1.85438   0.00010   0.00000   0.00536   0.00374   1.85813
   A63        2.30184   0.00016   0.00001  -0.02175  -0.01525   2.28658
   A64        2.15302  -0.00014  -0.00001   0.01515   0.01054   2.16356
   A65        1.82703  -0.00003   0.00000   0.00555   0.00388   1.83091
   A66        1.91658   0.00010   0.00000  -0.00840  -0.00580   1.91077
   A67        2.24404  -0.00006   0.00000   0.00226   0.00155   2.24558
   A68        2.12248  -0.00004   0.00000   0.00622   0.00431   2.12678
   A69        1.90425   0.00002   0.00000  -0.00074  -0.00055   1.90371
   A70        2.18778   0.00016   0.00000   0.00613   0.00430   2.19208
   A71        2.19101  -0.00018   0.00000  -0.00529  -0.00369   2.18732
   A72        1.91533   0.00004   0.00000   0.00079   0.00061   1.91594
   A73        2.17342  -0.00010   0.00000  -0.00270  -0.00195   2.17147
   A74        2.19440   0.00005   0.00000   0.00177   0.00117   2.19557
   A75        1.86146  -0.00014   0.00000   0.00265   0.00172   1.86319
   A76        2.18260  -0.00078   0.00001  -0.02630  -0.01891   2.16369
   A77        2.13189   0.00111  -0.00001   0.04890   0.03419   2.16608
   A78        1.99196   0.00023   0.00000   0.02039   0.01393   2.00589
   A79        2.25898  -0.00096   0.00000  -0.05906  -0.04054   2.21844
   A80        1.93612   0.00125   0.00000   0.02349   0.01560   1.95172
   A81        1.08272   0.00083   0.00000   0.00773   0.00607   1.08879
   A82        3.02482   0.00079   0.00000   0.01144   0.00745   3.03227
   A83        1.89295  -0.00057  -0.00001  -0.02005  -0.01365   1.87930
   A84        1.87795  -0.00004   0.00000  -0.02545  -0.01583   1.86212
   A85        1.94953   0.00100   0.00001   0.08115   0.05767   2.00720
   A86        1.86991   0.00051   0.00000   0.08247   0.05687   1.92678
   A87        1.94203  -0.00040  -0.00001  -0.05711  -0.04107   1.90096
   A88        1.92845  -0.00051   0.00000  -0.05938  -0.04139   1.88706
   A89        1.91006   0.00067   0.00001   0.06757   0.04772   1.95778
   A90        1.92182  -0.00039  -0.00001  -0.03828  -0.02824   1.89358
   A91        1.98451  -0.00033   0.00000  -0.02184  -0.01319   1.97132
   A92        1.87160  -0.00020  -0.00001  -0.01782  -0.01178   1.85983
   A93        1.87671  -0.00010   0.00000  -0.03792  -0.02691   1.84981
   A94        1.89534   0.00036   0.00000   0.04820   0.03313   1.92847
   A95        1.91300   0.00044   0.00000   0.06377   0.04671   1.95972
   A96        1.91383   0.00033   0.00000  -0.05432  -0.03788   1.87596
   A97        1.92225  -0.00094   0.00000  -0.03350  -0.02648   1.89577
   A98        1.89075  -0.00030   0.00000  -0.01267  -0.00889   1.88186
   A99        1.93025  -0.00011   0.00000  -0.01258  -0.00829   1.92196
   A100       1.89333   0.00059   0.00000   0.04860   0.03493   1.92827
   A101       2.09349  -0.00148   0.00000  -0.04011  -0.02956   2.06394
   A102       2.08232  -0.00105   0.00000  -0.00182  -0.00062   2.08170
   A103       2.10494   0.00255   0.00000   0.04242   0.03040   2.13534
   A104       2.85351  -0.00510   0.00002  -0.28985  -0.20417   2.64934
   A105       2.09410   0.00102   0.00000  -0.00427  -0.00304   2.09106
   A106       2.09766  -0.00048   0.00000   0.00510   0.00352   2.10117
   A107       2.06997  -0.00051   0.00000   0.00437   0.00301   2.07298
   A108       1.72676  -0.00011   0.00000  -0.01144  -0.00688   1.71989
   A109       1.84169  -0.00117  -0.00001   0.00871   0.00792   1.84961
   A110       1.86658   0.00080   0.00001   0.00244  -0.00377   1.86281
   A111       2.05622  -0.00032  -0.00001  -0.00314  -0.00343   2.05279
   A112       1.91229  -0.00234   0.00000  -0.05041  -0.03377   1.87852
   A113       2.02366   0.00288   0.00000   0.04911   0.03535   2.05901
    D1       -0.92560  -0.00029   0.00000  -0.00320  -0.00257  -0.92817
    D2        1.17465  -0.00011   0.00000  -0.00868  -0.00657   1.16809
    D3       -3.06619  -0.00010   0.00000  -0.00830  -0.00598  -3.07217
    D4       -3.01966  -0.00017   0.00000  -0.00746  -0.00526  -3.02492
    D5       -0.91941   0.00001   0.00000  -0.01294  -0.00926  -0.92866
    D6        1.12294   0.00002   0.00000  -0.01257  -0.00867   1.11426
    D7        1.17296  -0.00019   0.00000   0.00242   0.00206   1.17503
    D8       -3.00997  -0.00001   0.00000  -0.00306  -0.00193  -3.01190
    D9       -0.96763   0.00000   0.00000  -0.00269  -0.00134  -0.96897
   D10       -1.04237   0.00021   0.00000  -0.00775  -0.00521  -1.04757
   D11        1.06689  -0.00015   0.00000  -0.01316  -0.00941   1.05747
   D12       -3.14149   0.00025   0.00000  -0.00400  -0.00276   3.13893
   D13        3.11907   0.00019   0.00000  -0.00336  -0.00207   3.11700
   D14       -1.05486  -0.00017   0.00000  -0.00878  -0.00627  -1.06114
   D15        1.01994   0.00023   0.00000   0.00039   0.00038   1.02032
   D16        1.10963   0.00003   0.00000  -0.00419  -0.00282   1.10681
   D17       -3.06430  -0.00033   0.00000  -0.00960  -0.00702  -3.07132
   D18       -0.98949   0.00007   0.00000  -0.00044  -0.00037  -0.98987
   D19       -1.18773  -0.00005   0.00000   0.00780   0.00486  -1.18287
   D20        1.92376  -0.00012   0.00000   0.02985   0.02017   1.94393
   D21        2.96644   0.00016   0.00000  -0.00011  -0.00016   2.96628
   D22       -0.20525   0.00009   0.00000   0.02194   0.01515  -0.19010
   D23        0.91490  -0.00001   0.00000   0.00246   0.00147   0.91637
   D24       -2.25679  -0.00008   0.00000   0.02451   0.01678  -2.24001
   D25        3.13573  -0.00095  -0.00001   0.00785   0.00553   3.14125
   D26        0.02451  -0.00087   0.00000  -0.01432  -0.00988   0.01464
   D27        2.96595   0.00057   0.00001  -0.02108  -0.01425   2.95171
   D28       -0.20843   0.00052   0.00000   0.00314   0.00249  -0.20594
   D29       -1.10444  -0.00159   0.00001   0.00397   0.00193  -1.10251
   D30        1.07627  -0.00126   0.00000  -0.04444  -0.03220   1.04406
   D31       -1.00409  -0.00007   0.00000  -0.00067  -0.00058  -1.00468
   D32        1.09974   0.00001   0.00000  -0.00118  -0.00153   1.09821
   D33        3.12973   0.00008   0.00000   0.00558   0.00376   3.13349
   D34       -3.09435  -0.00007   0.00000   0.00337   0.00214  -3.09220
   D35       -0.99051   0.00001   0.00000   0.00286   0.00120  -0.98932
   D36        1.03947   0.00008   0.00000   0.00963   0.00648   1.04596
   D37        1.11172  -0.00002   0.00000   0.00652   0.00554   1.11726
   D38       -3.06763   0.00006   0.00000   0.00601   0.00459  -3.06304
   D39       -1.03765   0.00014   0.00000   0.01277   0.00988  -1.02777
   D40        2.26845   0.00017   0.00000  -0.02413  -0.01789   2.25056
   D41       -0.85689   0.00003   0.00000  -0.03460  -0.02468  -0.88157
   D42        0.14715   0.00010   0.00000  -0.02171  -0.01544   0.13171
   D43       -2.97819  -0.00003   0.00000  -0.03218  -0.02223  -3.00042
   D44       -1.87215   0.00001   0.00000  -0.02323  -0.01688  -1.88903
   D45        1.28569  -0.00013   0.00000  -0.03370  -0.02367   1.26202
   D46       -3.12910  -0.00030   0.00000  -0.00553  -0.00248  -3.13157
   D47        0.01685  -0.00021   0.00000  -0.01102  -0.00769   0.00916
   D48       -0.00165  -0.00019   0.00000   0.00346   0.00338   0.00173
   D49       -3.13889  -0.00010   0.00000  -0.00203  -0.00183  -3.14072
   D50        3.12729   0.00032   0.00000   0.00984   0.00587   3.13315
   D51        0.01700   0.00002   0.00000  -0.01408  -0.01035   0.00665
   D52       -0.00182   0.00021   0.00000   0.00176   0.00063  -0.00119
   D53       -3.11210  -0.00008   0.00000  -0.02217  -0.01559  -3.12769
   D54        0.00455   0.00010   0.00000  -0.00747  -0.00622  -0.00168
   D55       -3.05158   0.00025   0.00001   0.01079   0.00563  -3.04595
   D56       -3.14100   0.00001   0.00000  -0.00250  -0.00149   3.14070
   D57        0.08606   0.00016   0.00000   0.01576   0.01036   0.09643
   D58        0.00479  -0.00016   0.00000  -0.00661  -0.00462   0.00017
   D59        3.14144  -0.00028   0.00000  -0.00961  -0.00602   3.13542
   D60        3.11493   0.00014   0.00000   0.01770   0.01176   3.12669
   D61       -0.03161   0.00002   0.00000   0.01470   0.01036  -0.02125
   D62       -0.00569   0.00004   0.00000   0.00854   0.00659   0.00091
   D63        3.05162  -0.00024   0.00000  -0.01041  -0.00572   3.04591
   D64        3.14097   0.00016   0.00000   0.01164   0.00805  -3.13416
   D65       -0.08490  -0.00012   0.00000  -0.00731  -0.00426  -0.08917
   D66        2.46841   0.00029  -0.00001  -0.02375  -0.01598   2.45243
   D67        0.33446   0.00111   0.00000  -0.01856  -0.01210   0.32236
   D68       -1.82993  -0.00206   0.00000  -0.08251  -0.05641  -1.88634
   D69       -0.57214   0.00053  -0.00001  -0.00228  -0.00214  -0.57428
   D70       -2.70610   0.00135   0.00001   0.00292   0.00174  -2.70436
   D71        1.41270  -0.00183   0.00000  -0.06103  -0.04257   1.37013
   D72       -1.03568  -0.00004   0.00000   0.00725   0.00506  -1.03062
   D73       -3.13975   0.00004   0.00000   0.02201   0.01537  -3.12437
   D74        1.11669  -0.00007   0.00000   0.01625   0.01134   1.12802
   D75        1.07190  -0.00006   0.00000  -0.00064  -0.00040   1.07151
   D76       -1.03217   0.00002   0.00000   0.01412   0.00992  -1.02225
   D77       -3.05892  -0.00009   0.00000   0.00836   0.00588  -3.05304
   D78       -3.12435  -0.00008   0.00000   0.00144   0.00102  -3.12333
   D79        1.05477   0.00000   0.00000   0.01621   0.01133   1.06610
   D80       -0.97198  -0.00011   0.00000   0.01045   0.00729  -0.96469
   D81       -1.76547   0.00027  -0.00001   0.04981   0.03483  -1.73064
   D82        1.31250  -0.00002  -0.00001   0.02463   0.01720   1.32971
   D83        0.34721   0.00021   0.00000   0.03420   0.02393   0.37114
   D84       -2.85801  -0.00008   0.00000   0.00902   0.00630  -2.85171
   D85        2.37031   0.00043   0.00000   0.04588   0.03213   2.40243
   D86       -0.83491   0.00014   0.00000   0.02070   0.01450  -0.82041
   D87        3.07197  -0.00049   0.00000  -0.02721  -0.01884   3.05313
   D88       -0.08454  -0.00041   0.00000  -0.02064  -0.01425  -0.09878
   D89       -0.01470  -0.00023   0.00000  -0.00595  -0.00405  -0.01874
   D90        3.11198  -0.00016   0.00000   0.00063   0.00054   3.11252
   D91       -3.08337   0.00043   0.00000   0.01938   0.01364  -3.06973
   D92        0.07562   0.00026   0.00000   0.01331   0.00948   0.08510
   D93        0.00927   0.00021   0.00000  -0.00101  -0.00083   0.00845
   D94       -3.11493   0.00004   0.00000  -0.00708  -0.00499  -3.11991
   D95        0.01489   0.00017   0.00000   0.01081   0.00749   0.02238
   D96       -2.64967  -0.00058   0.00001  -0.05691  -0.03945  -2.68912
   D97       -3.11301   0.00010   0.00000   0.00480   0.00329  -3.10972
   D98        0.50561  -0.00065   0.00001  -0.06292  -0.04365   0.46197
   D99       -0.00030  -0.00011   0.00000   0.00797   0.00567   0.00537
   D100       3.13279  -0.00024   0.00000  -0.00940  -0.00631   3.12648
   D101       3.12386   0.00006   0.00000   0.01420   0.00992   3.13377
   D102      -0.02624  -0.00006   0.00000  -0.00317  -0.00207  -0.02830
   D103      -0.00876  -0.00004   0.00000  -0.01145  -0.00805  -0.01681
   D104       2.67285   0.00007   0.00000   0.02909   0.02110   2.69395
   D105       3.14145   0.00009   0.00000   0.00620   0.00416  -3.13757
   D106      -0.46012   0.00020   0.00000   0.04675   0.03331  -0.42681
   D107       1.18930   0.00076   0.00000   0.06082   0.04041   1.22971
   D108      -3.12331  -0.00084  -0.00001   0.06269   0.04416  -3.07915
   D109      -0.75947   0.00065  -0.00001   0.07885   0.05739  -0.70208
   D110      -1.40597   0.00032   0.00001  -0.00064  -0.00275  -1.40872
   D111       0.56460  -0.00128  -0.00001   0.00123   0.00101   0.56561
   D112       2.92844   0.00021  -0.00001   0.01739   0.01424   2.94268
   D113      -0.80483   0.00144   0.00000   0.02079   0.01509  -0.78974
   D114       1.83174   0.00313   0.00000  -0.00623  -0.00416   1.82758
   D115       2.51647   0.00014   0.00000  -0.04687  -0.03356   2.48291
   D116      -0.21349  -0.00064  -0.00001  -0.00041  -0.00065  -0.21414
   D117       2.78656  -0.00074   0.00000   0.02547   0.01901   2.80556
   D118       0.88076   0.00031   0.00001   0.03531   0.02392   0.90467
   D119      -1.43476   0.00110   0.00001   0.06287   0.04129  -1.39348
   D120      -0.84744   0.00070   0.00001  -0.00066   0.00047  -0.84697
   D121      -2.75324   0.00175   0.00002   0.00917   0.00538  -2.74786
   D122       1.21443   0.00254   0.00001   0.03673   0.02274   1.23717
   D123       3.07991   0.00017   0.00000   0.01405   0.01030   3.09021
   D124       1.02680   0.00024   0.00001   0.01792   0.01366   1.04046
   D125      -1.10455   0.00030   0.00001  -0.00071   0.00079  -1.10376
   D126      -1.08495  -0.00015   0.00000   0.00484   0.00261  -1.08234
   D127      -3.13806  -0.00007   0.00000   0.00871   0.00597  -3.13210
   D128       1.01378  -0.00001   0.00000  -0.00992  -0.00690   1.00687
   D129       0.98999  -0.00010   0.00000   0.03267   0.02181   1.01181
   D130      -1.06312  -0.00002   0.00000   0.03654   0.02517  -1.03795
   D131       3.08872   0.00003   0.00000   0.01791   0.01230   3.10102
   D132      -1.07325  -0.00016  -0.00003  -0.03032  -0.02254  -1.09580
   D133       3.13646  -0.00026  -0.00002  -0.02058  -0.01584   3.12062
   D134       1.05419  -0.00061  -0.00002  -0.02602  -0.02018   1.03401
   D135       1.04418   0.00040  -0.00001   0.01442   0.01033   1.05451
   D136      -1.02929   0.00030  -0.00001   0.02415   0.01704  -1.01225
   D137      -3.11156  -0.00005  -0.00001   0.01871   0.01269  -3.09886
   D138       3.06401   0.00030  -0.00002  -0.00171  -0.00129   3.06271
   D139       0.99053   0.00020  -0.00002   0.00803   0.00541   0.99595
   D140      -1.09173  -0.00015  -0.00002   0.00259   0.00107  -1.09066
   D141       1.28396   0.00053  -0.00001  -0.09096  -0.06632   1.21765
   D142      -1.78321   0.00000  -0.00001  -0.10027  -0.07110  -1.85431
   D143      -2.88204   0.00039  -0.00001  -0.04143  -0.03086  -2.91290
   D144       0.33398  -0.00014  -0.00001  -0.05075  -0.03565   0.29833
   D145      -0.81075   0.00032  -0.00001  -0.03456  -0.02522  -0.83597
   D146       2.40527  -0.00020  -0.00001  -0.04387  -0.03001   2.37526
   D147      -2.82898   0.00074   0.00002  -0.16624  -0.11303  -2.94201
   D148       0.23721   0.00111   0.00002  -0.15878  -0.10953   0.12768
   D149       2.84863   0.00032   0.00001   0.03223   0.02172   2.87036
   D150      -0.06880   0.00025   0.00000   0.00496   0.00261  -0.06619
   D151      -0.21804  -0.00003   0.00001   0.02647   0.01941  -0.19863
   D152      -3.13547  -0.00011   0.00000  -0.00080   0.00030  -3.13517
   D153       1.68084   0.00155  -0.00002   0.13399   0.09296   1.77379
   D154      -2.74709   0.00081  -0.00002   0.10080   0.06975  -2.67734
   D155      -0.36725   0.00075  -0.00002   0.09208   0.06382  -0.30342
         Item               Value     Threshold  Converged?
 Maximum Force            0.005134     0.000450     NO 
 RMS     Force            0.000748     0.000300     NO 
 Maximum Displacement     0.579017     0.001800     NO 
 RMS     Displacement     0.096930     0.001200     NO 
 Predicted change in Energy=-2.024619D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.126657    0.915291    1.049062
      2          6           0       -4.629262    1.438854   -0.327955
      3          6           0       -4.791605    0.327924   -1.412046
      4          6           0       -3.476902   -0.383316   -1.696381
      5          8           0       -2.560052    0.363961   -2.289255
      6          8           0       -3.283143   -1.582478   -1.373348
      7          6           0       -1.110614    5.076940    1.793385
      8          6           0       -0.821690    4.619979    0.333579
      9          6           0       -0.186136    3.259993    0.275075
     10          6           0       -0.496511    2.112840   -0.443273
     11          7           0        0.949992    2.921084    1.048408
     12          6           0        1.291422    1.618747    0.791856
     13          7           0        0.432841    1.096412   -0.109913
     14          6           0        6.068345    1.003688    1.274184
     15          6           0        5.920828   -0.455786    0.737021
     16          6           0        4.724851   -0.612616   -0.157677
     17          6           0        3.452349   -1.112915    0.098684
     18          7           0        4.674216   -0.160731   -1.484034
     19          6           0        3.416157   -0.377480   -1.983412
     20          7           0        2.643611   -0.943871   -1.039997
     21          1           0       -4.758914    0.084377    1.419971
     22          1           0       -4.147167    1.723002    1.800174
     23          1           0       -3.089791    0.549577    0.984976
     24          1           0       -5.611750    1.916016   -0.202330
     25          1           0       -3.942831    2.217692   -0.711321
     26          1           0       -5.529187   -0.432674   -1.089978
     27          1           0       -5.155440    0.794654   -2.355385
     28          1           0       -1.771743    4.343539    2.326443
     29          1           0       -1.621931    6.056567    1.769799
     30          1           0       -0.168900    5.206067    2.398421
     31          1           0       -1.767646    4.585262   -0.243112
     32          1           0       -0.172648    5.366213   -0.175173
     33          1           0       -1.299241    1.944091   -1.157629
     34          1           0        1.427245    3.538125    1.699344
     35          1           0        2.132895    1.106990    1.250954
     36          1           0        6.167790    1.728923    0.447697
     37          1           0        5.190022    1.286406    1.877320
     38          1           0        6.960682    1.086116    1.907762
     39          1           0        5.807074   -1.142032    1.588182
     40          1           0        6.841096   -0.757099    0.214342
     41          1           0        3.078418   -1.578867    1.000468
     42          1           0        5.446792    0.249698   -1.998057
     43          1           0        3.100423   -0.109000   -2.982133
     44          8           0       -0.366453   -0.662991   -2.667491
     45          1           0       -0.279631   -1.269009   -3.443736
     46          1           0       -1.572848   -0.094368   -2.526427
     47          6           0       -2.412546   -1.626233    3.302858
     48          1           0       -2.640357   -1.096900    2.331378
     49          1           0       -3.204726   -2.378881    3.468709
     50          1           0       -2.439429   -0.844698    4.110394
     51          6           0       -1.004811   -2.343000    3.359041
     52          1           0       -0.807220   -2.804125    4.353676
     53          1           0       -0.221439   -1.586353    3.202984
     54          6           0       -0.864530   -3.514146    2.299070
     55          1           0       -1.622191   -4.369735    2.487079
     56          1           0        0.171021   -3.942065    2.403100
     57          6           0       -1.069225   -2.919676    0.868908
     58          8           0       -0.089447   -2.083811    0.360021
     59          7           0       -2.277005   -3.180763    0.176745
     60          1           0       -2.548021   -2.570456   -0.708483
     61          1           0       -3.016994   -3.828791    0.602836
     62         30           0        0.573099   -0.785172   -0.980067
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1719585      0.1066033      0.0902698
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2942.6964582899 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19655 LenP2D=   73752.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.68D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999933   -0.007940    0.002205    0.008150 Ang=  -1.33 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.45252133     A.U. after   13 cycles
            NFock= 13  Conv=0.54D-08     -V/T= 1.9705
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19655 LenP2D=   73752.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.001183651   -0.000124791    0.001563458
      3        6          -0.005399504   -0.001126527   -0.003969507
      4        6          -0.008348401    0.010212657   -0.005453412
      5        8           0.007147374    0.007914462   -0.001782731
      6        8          -0.007181243   -0.000244971   -0.010144060
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.001288537    0.002767225   -0.002652622
      9        6           0.004048434   -0.003519712    0.001983372
     10        6           0.005031491   -0.001860148    0.004762886
     11        7          -0.003292758    0.000504974   -0.003414311
     12        6          -0.004018398   -0.000986957   -0.003903011
     13        7           0.001159059    0.005594118    0.001285341
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000673948    0.002178662    0.002704554
     16        6          -0.004068412   -0.003790353    0.002162347
     17        6           0.002473051    0.001899141   -0.001263874
     18        7           0.000567990    0.000040219   -0.000953261
     19        6          -0.001760297    0.000259953   -0.000386257
     20        7           0.002073830    0.001239610    0.000196031
     21        1           0.003494718    0.005267004   -0.002278139
     22        1          -0.000229603   -0.002787540   -0.002308023
     23        1          -0.002268927    0.000775079   -0.001073161
     24        1           0.000830732   -0.000171392    0.000642085
     25        1          -0.003317055   -0.004038209    0.001596315
     26        1           0.005454683    0.005916487   -0.001050313
     27        1           0.002949692   -0.004264196    0.009096407
     28        1           0.010417122    0.010064514   -0.006649440
     29        1           0.002311764   -0.005331421    0.002963034
     30        1          -0.012797161   -0.002138794   -0.010513604
     31        1           0.006388681    0.000577951    0.005249923
     32        1          -0.005231076   -0.004319162    0.003745706
     33        1           0.004094475    0.000588187    0.004352269
     34        1          -0.002129991   -0.001633931   -0.002485134
     35        1          -0.004872594    0.002394212   -0.003723154
     36        1          -0.000535133   -0.002351454    0.003458821
     37        1           0.003048897   -0.000880527   -0.001492619
     38        1          -0.000956148    0.000090001   -0.000798317
     39        1           0.000826832    0.001177565   -0.001913312
     40        1          -0.001094330    0.000911048    0.000213409
     41        1           0.000782265    0.000780421   -0.002214158
     42        1          -0.001052212   -0.000948195    0.000735181
     43        1           0.000344182   -0.000392774    0.001958072
     44        8          -0.001526512   -0.006162422   -0.009876679
     45        1          -0.002744241    0.010091120    0.011242345
     46        1           0.004590819   -0.007036132   -0.001492029
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.007601759   -0.012123399    0.018019152
     49        1           0.000768643    0.006705113    0.001803621
     50        1          -0.002865306   -0.013133712   -0.010151344
     51        6          -0.012017299   -0.004677431   -0.005990083
     52        1          -0.006017257    0.006418627   -0.007794873
     53        1           0.001149656   -0.004218917   -0.003065087
     54        6          -0.002137811   -0.005627208   -0.007552377
     55        1           0.021331680    0.026775293   -0.003153989
     56        1          -0.015250754    0.005365895   -0.008535153
     57        6          -0.002643641    0.011916636   -0.035727330
     58        8          -0.059877426   -0.046691218    0.024815192
     59        7           0.038379147    0.000220251    0.034277003
     60        1           0.000842784   -0.015904072    0.028128199
     61        1           0.033970135    0.024663094   -0.010434671
     62       30          -0.002931673   -0.001882698   -0.001617746
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.059877426 RMS     0.009994032

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.089794614 RMS     0.010182542
 Search for a local minimum.
 Step number  73 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   69   70   71   65   73
                                                     72
 DE=  3.20D-02 DEPred=-2.02D-03 R=-1.58D+01
 Trust test=-1.58D+01 RLast= 5.57D-01 DXMaxT set to 7.50D-01
 ITU= -1  0  0  0  0  0  0 -1  1  1  1  1  1  1  1  1  1  1  0  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  0  1  0
 ITU=  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.96799.
 Iteration  1 RMS(Cart)=  0.08552293 RMS(Int)=  0.00653705
 Iteration  2 RMS(Cart)=  0.01234590 RMS(Int)=  0.00016128
 Iteration  3 RMS(Cart)=  0.00029130 RMS(Int)=  0.00002504
 Iteration  4 RMS(Cart)=  0.00000026 RMS(Int)=  0.00002503
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41436  -0.00162   0.00000   0.00000   0.00000  -8.41436
    Y1        1.14103   0.00232   0.00000   0.00000   0.00000   1.14103
    Z1        1.49732  -0.00595   0.00000   0.00000   0.00000   1.49732
    X7       -2.79384  -0.00278   0.00000   0.00000   0.00000  -2.79384
    Y7        8.99117   0.00463   0.00000   0.00000   0.00000   8.99117
    Z7        3.25693  -0.00715   0.00000   0.00000   0.00000   3.25693
   X14       10.67118  -0.00097   0.00000   0.00000   0.00000  10.67118
   Y14        1.10937  -0.00386   0.00000   0.00000   0.00000   1.10937
   Z14        4.16558   0.00269   0.00000   0.00000   0.00000   4.16558
   X47       -5.76912   0.00145   0.00000   0.00000   0.00000  -5.76912
   Y47       -3.52322  -0.00815   0.00000   0.00000   0.00000  -3.52322
   Z47        6.28753   0.00155   0.00000   0.00000   0.00000   6.28753
    R1        2.94149   0.00054  -0.01995   0.00000  -0.01996   2.92153
    R2        2.09388  -0.00667  -0.01908   0.00000  -0.01907   2.07481
    R3        2.08469  -0.00359  -0.00979   0.00000  -0.00980   2.07489
    R4        2.08123  -0.00246  -0.00688   0.00000  -0.00687   2.07435
    R5        2.94929   0.00029  -0.00694   0.00000  -0.00693   2.94236
    R6        2.07762  -0.00082  -0.00205   0.00000  -0.00205   2.07557
    R7        2.09132  -0.00545  -0.01543   0.00000  -0.01543   2.07589
    R8        2.87534  -0.00461  -0.00452   0.00000  -0.00451   2.87083
    R9        2.09262  -0.00805  -0.02278   0.00000  -0.02278   2.06984
   R10        2.10440  -0.01044  -0.03100   0.00000  -0.03100   2.07340
   R11        2.50026   0.00106   0.03695   0.00000   0.03692   2.53717
   R12        2.37526   0.00003   0.00901   0.00000   0.00900   2.38426
   R13        2.10506   0.00475  -0.00669   0.00000  -0.00670   2.09836
   R14        6.91904   0.00139   0.02829   0.00000   0.02832   6.94736
   R15        2.94174  -0.00779  -0.01860   0.00000  -0.01862   2.92313
   R16        2.12047  -0.01594  -0.04770   0.00000  -0.04766   2.07281
   R17        2.08870  -0.00609  -0.01766   0.00000  -0.01768   2.07102
   R18        2.12925  -0.01670  -0.05175   0.00000  -0.05175   2.07750
   R19        2.83894  -0.00377  -0.00037   0.00000  -0.00034   2.83860
   R20        2.09462  -0.00828  -0.02443   0.00000  -0.02443   2.07019
   R21        2.10172  -0.00770  -0.02346   0.00000  -0.02346   2.07826
   R22        2.62415  -0.00585  -0.00592   0.00000  -0.00591   2.61824
   R23        2.67494  -0.01050  -0.02293   0.00000  -0.02292   2.65202
   R24        2.67778  -0.00970  -0.02158   0.00000  -0.02157   2.65621
   R25        2.05551  -0.00599  -0.01511   0.00000  -0.01511   2.04040
   R26        2.59001  -0.00444  -0.00395   0.00000  -0.00393   2.58608
   R27        1.91994  -0.00354  -0.00746   0.00000  -0.00746   1.91248
   R28        2.55161  -0.00985  -0.01372   0.00000  -0.01371   2.53789
   R29        2.05341  -0.00654  -0.01703   0.00000  -0.01703   2.03638
   R30        3.92645  -0.00273   0.00675   0.00000   0.00677   3.93322
   R31        2.95207   0.00037  -0.01322   0.00000  -0.01322   2.93886
   R32        2.08636  -0.00419  -0.01130   0.00000  -0.01130   2.07506
   R33        2.08312  -0.00350  -0.01004   0.00000  -0.01004   2.07308
   R34        2.07395  -0.00123  -0.00317   0.00000  -0.00317   2.07078
   R35        2.83801   0.00236   0.00261   0.00000   0.00261   2.84063
   R36        2.07728  -0.00236  -0.00598   0.00000  -0.00598   2.07130
   R37        2.07945  -0.00132  -0.00336   0.00000  -0.00336   2.07609
   R38        2.62888   0.00052  -0.00938   0.00000  -0.00938   2.61950
   R39        2.64965  -0.00125   0.00605   0.00000   0.00605   2.65571
   R40        2.65856   0.00100  -0.00303   0.00000  -0.00303   2.65553
   R41        2.04418  -0.00244  -0.00521   0.00000  -0.00521   2.03897
   R42        2.59042  -0.00267  -0.00331   0.00000  -0.00331   2.58712
   R43        1.91744  -0.00154  -0.00249   0.00000  -0.00249   1.91495
   R44        2.54072  -0.00261  -0.00085   0.00000  -0.00085   2.53987
   R45        2.04336  -0.00203  -0.00436   0.00000  -0.00436   2.03900
   R46        3.92581   0.00189   0.00440   0.00000   0.00440   3.93021
   R47        1.86820  -0.01219  -0.02758   0.00000  -0.02759   1.84061
   R48        2.53436  -0.00202   0.02692   0.00000   0.02692   2.56128
   R49        3.65704   0.01045  -0.02051   0.00000  -0.02051   3.63653
   R50        2.13452  -0.02212  -0.06778   0.00000  -0.06774   2.06678
   R51        2.08858  -0.00487  -0.01713   0.00000  -0.01718   2.07141
   R52        2.12427  -0.01617  -0.05138   0.00000  -0.05135   2.07292
   R53        2.98710  -0.00962  -0.07128   0.00000  -0.07130   2.91580
   R54        2.10514  -0.01003  -0.03450   0.00000  -0.03450   2.07064
   R55        2.07916  -0.00174  -0.00890   0.00000  -0.00890   2.07026
   R56        2.99675  -0.01333  -0.04712   0.00000  -0.04715   2.94960
   R57        2.18868  -0.03426  -0.11300   0.00000  -0.11300   2.07568
   R58        2.12651  -0.01758  -0.05654   0.00000  -0.05654   2.06997
   R59        2.95224  -0.03111  -0.08545   0.00000  -0.08542   2.86682
   R60        2.61684  -0.07017  -0.17408   0.00000  -0.17403   2.44281
   R61        2.67648  -0.08979  -0.13990   0.00000  -0.13990   2.53657
   R62        3.74207   0.01545  -0.01311   0.00000  -0.01307   3.72901
   R63        2.09543  -0.03208  -0.12946   0.00000  -0.12946   1.96597
   R64        2.02569  -0.04301  -0.10766   0.00000  -0.10766   1.91804
    A1        1.94348  -0.00074  -0.00646   0.00000  -0.00646   1.93702
    A2        1.92842   0.00020   0.00387   0.00000   0.00388   1.93230
    A3        1.94358  -0.00099  -0.00639   0.00000  -0.00640   1.93718
    A4        1.88655   0.00004  -0.00074   0.00000  -0.00073   1.88581
    A5        1.88354   0.00087   0.00331   0.00000   0.00330   1.88684
    A6        1.87575   0.00071   0.00694   0.00000   0.00695   1.88270
    A7        1.99178   0.00067   0.00178   0.00000   0.00182   1.99360
    A8        1.91075   0.00028   0.00048   0.00000   0.00047   1.91122
    A9        1.92079  -0.00107  -0.00105   0.00000  -0.00107   1.91972
   A10        1.87062   0.00044   0.00181   0.00000   0.00180   1.87241
   A11        1.90164  -0.00052  -0.00287   0.00000  -0.00288   1.89876
   A12        1.86338   0.00022  -0.00019   0.00000  -0.00019   1.86319
   A13        1.95267  -0.00885   0.01921   0.00000   0.01924   1.97191
   A14        1.93497   0.00033  -0.01407   0.00000  -0.01406   1.92090
   A15        1.90082   0.00397  -0.00398   0.00000  -0.00400   1.89683
   A16        1.88473   0.00264   0.00070   0.00000   0.00069   1.88542
   A17        1.89644   0.00296  -0.00569   0.00000  -0.00570   1.89074
   A18        1.89297  -0.00084   0.00360   0.00000   0.00361   1.89658
   A19        2.00257   0.00862  -0.00694   0.00000  -0.00695   1.99562
   A20        2.13072  -0.00506   0.00558   0.00000   0.00562   2.13634
   A21        2.14979  -0.00361   0.00105   0.00000   0.00104   2.15083
   A22        2.06820   0.00866  -0.00754   0.00000  -0.00752   2.06067
   A23        1.47008   0.00117  -0.00715   0.00000  -0.00715   1.46292
   A24        1.94226  -0.00030  -0.00025   0.00000  -0.00026   1.94200
   A25        1.90288   0.00352   0.02062   0.00000   0.02064   1.92352
   A26        1.96283  -0.00077  -0.00512   0.00000  -0.00511   1.95772
   A27        1.89321  -0.00134  -0.00854   0.00000  -0.00855   1.88467
   A28        1.88835   0.00002  -0.00165   0.00000  -0.00167   1.88667
   A29        1.87185  -0.00123  -0.00574   0.00000  -0.00572   1.86612
   A30        1.96143  -0.00317   0.00800   0.00000   0.00808   1.96951
   A31        1.91632   0.00104  -0.00040   0.00000  -0.00041   1.91592
   A32        1.91805  -0.00014  -0.00664   0.00000  -0.00668   1.91137
   A33        1.88854   0.00108  -0.00324   0.00000  -0.00326   1.88528
   A34        1.92059   0.00167   0.00269   0.00000   0.00267   1.92326
   A35        1.85569  -0.00029  -0.00085   0.00000  -0.00085   1.85485
   A36        2.30964   0.00224  -0.00402   0.00000  -0.00403   2.30560
   A37        2.13533  -0.00157   0.00804   0.00000   0.00806   2.14339
   A38        1.83819  -0.00068  -0.00407   0.00000  -0.00408   1.83411
   A39        1.90104   0.00167   0.00796   0.00000   0.00797   1.90902
   A40        2.25601  -0.00035  -0.00138   0.00000  -0.00138   2.25463
   A41        2.12613  -0.00132  -0.00659   0.00000  -0.00660   2.11953
   A42        1.90200  -0.00113  -0.00095   0.00000  -0.00095   1.90106
   A43        2.19155  -0.00029  -0.00379   0.00000  -0.00379   2.18776
   A44        2.18953   0.00143   0.00439   0.00000   0.00439   2.19392
   A45        1.91154   0.00161   0.00345   0.00000   0.00345   1.91499
   A46        2.16680  -0.00008   0.00006   0.00000   0.00006   2.16686
   A47        2.20482  -0.00153  -0.00349   0.00000  -0.00349   2.20133
   A48        1.87200  -0.00147  -0.00640   0.00000  -0.00641   1.86559
   A49        2.20846   0.00197   0.00787   0.00000   0.00784   2.21630
   A50        2.19824  -0.00057  -0.00046   0.00000  -0.00042   2.19782
   A51        1.94421   0.00050   0.00638   0.00000   0.00638   1.95059
   A52        1.93105   0.00010   0.00447   0.00000   0.00447   1.93551
   A53        1.92352   0.00013  -0.00062   0.00000  -0.00062   1.92290
   A54        1.88902  -0.00021  -0.00164   0.00000  -0.00163   1.88739
   A55        1.88556  -0.00038  -0.00609   0.00000  -0.00609   1.87947
   A56        1.88884  -0.00018  -0.00307   0.00000  -0.00307   1.88578
   A57        1.95801   0.00175   0.00893   0.00000   0.00893   1.96695
   A58        1.90368   0.00087   0.00297   0.00000   0.00297   1.90665
   A59        1.91790  -0.00196  -0.00222   0.00000  -0.00222   1.91568
   A60        1.88987  -0.00043   0.00176   0.00000   0.00176   1.89163
   A61        1.93310  -0.00051  -0.00832   0.00000  -0.00832   1.92478
   A62        1.85813   0.00027  -0.00362   0.00000  -0.00362   1.85450
   A63        2.28658   0.00768   0.01477   0.00000   0.01477   2.30135
   A64        2.16356  -0.00694  -0.01020   0.00000  -0.01020   2.15336
   A65        1.83091  -0.00078  -0.00376   0.00000  -0.00376   1.82715
   A66        1.91077  -0.00049   0.00562   0.00000   0.00562   1.91639
   A67        2.24558   0.00068  -0.00150   0.00000  -0.00150   2.24409
   A68        2.12678  -0.00017  -0.00417   0.00000  -0.00417   2.12261
   A69        1.90371   0.00071   0.00053   0.00000   0.00053   1.90424
   A70        2.19208  -0.00054  -0.00416   0.00000  -0.00416   2.18792
   A71        2.18732  -0.00015   0.00357   0.00000   0.00357   2.19089
   A72        1.91594   0.00111  -0.00059   0.00000  -0.00060   1.91534
   A73        2.17147  -0.00055   0.00189   0.00000   0.00189   2.17336
   A74        2.19557  -0.00055  -0.00114   0.00000  -0.00113   2.19444
   A75        1.86319  -0.00056  -0.00167   0.00000  -0.00166   1.86152
   A76        2.16369   0.00500   0.01830   0.00000   0.01832   2.18201
   A77        2.16608  -0.00501  -0.03309   0.00000  -0.03309   2.13299
   A78        2.00589  -0.00124  -0.01348   0.00000  -0.01347   1.99241
   A79        2.21844   0.00834   0.03925   0.00000   0.03922   2.25766
   A80        1.95172   0.00127  -0.01510   0.00000  -0.01507   1.93665
   A81        1.08879   0.01171  -0.00588   0.00000  -0.00590   1.08290
   A82        3.03227  -0.00046  -0.00721   0.00000  -0.00719   3.02508
   A83        1.87930   0.00187   0.01321   0.00000   0.01321   1.89250
   A84        1.86212   0.00265   0.01533   0.00000   0.01527   1.87738
   A85        2.00720  -0.01115  -0.05582   0.00000  -0.05585   1.95135
   A86        1.92678  -0.00579  -0.05505   0.00000  -0.05502   1.87176
   A87        1.90096   0.00653   0.03975   0.00000   0.03979   1.94075
   A88        1.88706   0.00551   0.04006   0.00000   0.04005   1.92712
   A89        1.95778  -0.00455  -0.04620   0.00000  -0.04621   1.91157
   A90        1.89358   0.00583   0.02734   0.00000   0.02738   1.92096
   A91        1.97132  -0.00439   0.01277   0.00000   0.01270   1.98402
   A92        1.85983   0.00040   0.01140   0.00000   0.01138   1.87120
   A93        1.84981   0.00602   0.02605   0.00000   0.02606   1.87587
   A94        1.92847  -0.00326  -0.03206   0.00000  -0.03204   1.89642
   A95        1.95972  -0.00752  -0.04522   0.00000  -0.04528   1.91443
   A96        1.87596   0.01238   0.03666   0.00000   0.03667   1.91262
   A97        1.89577  -0.00539   0.02564   0.00000   0.02572   1.92149
   A98        1.88186  -0.00035   0.00861   0.00000   0.00861   1.89047
   A99        1.92196   0.00347   0.00803   0.00000   0.00801   1.92997
   A100       1.92827  -0.00238  -0.03381   0.00000  -0.03384   1.89443
   A101       2.06394   0.00534   0.02861   0.00000   0.02866   2.09260
   A102       2.08170  -0.01613   0.00060   0.00000   0.00057   2.08227
   A103       2.13534   0.01089  -0.02943   0.00000  -0.02945   2.10589
   A104       2.64934   0.04672   0.19763   0.00000   0.19768   2.84703
   A105       2.09106   0.00629   0.00294   0.00000   0.00295   2.09400
   A106       2.10117  -0.00808  -0.00340   0.00000  -0.00340   2.09777
   A107       2.07298   0.00119  -0.00291   0.00000  -0.00291   2.07007
   A108       1.71989   0.00251   0.00666   0.00000   0.00662   1.72651
   A109       1.84961  -0.01602  -0.00767   0.00000  -0.00773   1.84188
   A110       1.86281   0.00258   0.00365   0.00000   0.00382   1.86663
   A111       2.05279  -0.00700   0.00332   0.00000   0.00336   2.05615
   A112       1.87852  -0.01353   0.03269   0.00000   0.03264   1.91116
   A113       2.05901   0.02777  -0.03422   0.00000  -0.03425   2.02476
    D1       -0.92817  -0.00089   0.00249   0.00000   0.00250  -0.92567
    D2        1.16809   0.00033   0.00636   0.00000   0.00637   1.17446
    D3       -3.07217   0.00014   0.00579   0.00000   0.00579  -3.06638
    D4       -3.02492  -0.00058   0.00510   0.00000   0.00510  -3.01982
    D5       -0.92866   0.00064   0.00896   0.00000   0.00897  -0.91970
    D6        1.11426   0.00044   0.00839   0.00000   0.00839   1.12265
    D7        1.17503  -0.00096  -0.00200   0.00000  -0.00201   1.17302
    D8       -3.01190   0.00026   0.00187   0.00000   0.00186  -3.01004
    D9       -0.96897   0.00007   0.00130   0.00000   0.00128  -0.96769
   D10       -1.04757   0.00260   0.00504   0.00000   0.00503  -1.04254
   D11        1.05747   0.00017   0.00911   0.00000   0.00912   1.06659
   D12        3.13893   0.00184   0.00267   0.00000   0.00267  -3.14158
   D13        3.11700   0.00151   0.00200   0.00000   0.00199   3.11899
   D14       -1.06114  -0.00092   0.00607   0.00000   0.00607  -1.05506
   D15        1.02032   0.00074  -0.00036   0.00000  -0.00037   1.01995
   D16        1.10681   0.00128   0.00273   0.00000   0.00272   1.10954
   D17       -3.07132  -0.00115   0.00680   0.00000   0.00681  -3.06452
   D18       -0.98987   0.00052   0.00036   0.00000   0.00037  -0.98950
   D19       -1.18287  -0.00061  -0.00471   0.00000  -0.00469  -1.18756
   D20        1.94393  -0.00456  -0.01952   0.00000  -0.01950   1.92443
   D21        2.96628   0.00282   0.00015   0.00000   0.00016   2.96644
   D22       -0.19010  -0.00113  -0.01466   0.00000  -0.01465  -0.20476
   D23        0.91637   0.00077  -0.00142   0.00000  -0.00142   0.91496
   D24       -2.24001  -0.00318  -0.01624   0.00000  -0.01623  -2.25624
   D25        3.14125  -0.01269  -0.00535   0.00000  -0.00535   3.13590
   D26        0.01464  -0.00867   0.00956   0.00000   0.00956   0.02419
   D27        2.95171   0.01358   0.01379   0.00000   0.01377   2.96548
   D28       -0.20594   0.00939  -0.00241   0.00000  -0.00242  -0.20836
   D29       -1.10251  -0.01814  -0.00187   0.00000  -0.00184  -1.10435
   D30        1.04406  -0.01516   0.03117   0.00000   0.03121   1.07527
   D31       -1.00468   0.00036   0.00056   0.00000   0.00057  -1.00411
   D32        1.09821   0.00035   0.00148   0.00000   0.00150   1.09971
   D33        3.13349   0.00053  -0.00364   0.00000  -0.00363   3.12985
   D34       -3.09220  -0.00006  -0.00207   0.00000  -0.00207  -3.09427
   D35       -0.98932  -0.00007  -0.00116   0.00000  -0.00113  -0.99045
   D36        1.04596   0.00010  -0.00628   0.00000  -0.00627   1.03969
   D37        1.11726  -0.00038  -0.00536   0.00000  -0.00539   1.11187
   D38       -3.06304  -0.00039  -0.00445   0.00000  -0.00446  -3.06750
   D39       -1.02777  -0.00022  -0.00956   0.00000  -0.00959  -1.03736
   D40        2.25056   0.00058   0.01732   0.00000   0.01735   2.26791
   D41       -0.88157   0.00079   0.02389   0.00000   0.02391  -0.85766
   D42        0.13171   0.00055   0.01494   0.00000   0.01495   0.14666
   D43       -3.00042   0.00076   0.02152   0.00000   0.02151  -2.97891
   D44       -1.88903  -0.00061   0.01634   0.00000   0.01636  -1.87267
   D45        1.26202  -0.00040   0.02291   0.00000   0.02292   1.28494
   D46       -3.13157  -0.00042   0.00240   0.00000   0.00236  -3.12922
   D47        0.00916   0.00043   0.00744   0.00000   0.00744   0.01660
   D48        0.00173  -0.00061  -0.00327   0.00000  -0.00330  -0.00157
   D49       -3.14072   0.00023   0.00177   0.00000   0.00178  -3.13893
   D50        3.13315   0.00015  -0.00568   0.00000  -0.00565   3.12751
   D51        0.00665   0.00009   0.01002   0.00000   0.01003   0.01669
   D52       -0.00119   0.00030  -0.00061   0.00000  -0.00059  -0.00178
   D53       -3.12769   0.00024   0.01509   0.00000   0.01509  -3.11260
   D54       -0.00168   0.00072   0.00603   0.00000   0.00606   0.00438
   D55       -3.04595   0.00154  -0.00545   0.00000  -0.00539  -3.05134
   D56        3.14070  -0.00005   0.00144   0.00000   0.00144  -3.14105
   D57        0.09643   0.00077  -0.01003   0.00000  -0.01001   0.08642
   D58        0.00017   0.00015   0.00447   0.00000   0.00447   0.00465
   D59        3.13542  -0.00030   0.00583   0.00000   0.00581   3.14122
   D60        3.12669   0.00019  -0.01138   0.00000  -0.01136   3.11533
   D61       -0.02125  -0.00026  -0.01003   0.00000  -0.01003  -0.03128
   D62        0.00091  -0.00053  -0.00638   0.00000  -0.00640  -0.00550
   D63        3.04591  -0.00116   0.00553   0.00000   0.00548   3.05139
   D64       -3.13416  -0.00007  -0.00779   0.00000  -0.00779   3.14124
   D65       -0.08917  -0.00070   0.00413   0.00000   0.00410  -0.08506
   D66        2.45243  -0.00068   0.01547   0.00000   0.01545   2.46788
   D67        0.32236   0.01164   0.01171   0.00000   0.01168   0.33404
   D68       -1.88634  -0.01362   0.05460   0.00000   0.05456  -1.83178
   D69       -0.57428   0.00030   0.00207   0.00000   0.00209  -0.57219
   D70       -2.70436   0.01262  -0.00168   0.00000  -0.00167  -2.70603
   D71        1.37013  -0.01265   0.04121   0.00000   0.04121   1.41133
   D72       -1.03062   0.00055  -0.00490   0.00000  -0.00490  -1.03552
   D73       -3.12437  -0.00060  -0.01488   0.00000  -0.01488  -3.13925
   D74        1.12802  -0.00031  -0.01097   0.00000  -0.01097   1.11705
   D75        1.07151   0.00069   0.00038   0.00000   0.00038   1.07189
   D76       -1.02225  -0.00045  -0.00960   0.00000  -0.00960  -1.03185
   D77       -3.05304  -0.00017  -0.00569   0.00000  -0.00569  -3.05873
   D78       -3.12333   0.00061  -0.00099   0.00000  -0.00099  -3.12432
   D79        1.06610  -0.00053  -0.01097   0.00000  -0.01097   1.05513
   D80       -0.96469  -0.00024  -0.00706   0.00000  -0.00706  -0.97175
   D81       -1.73064  -0.00181  -0.03372   0.00000  -0.03372  -1.76435
   D82        1.32971  -0.00253  -0.01665   0.00000  -0.01665   1.31305
   D83        0.37114   0.00007  -0.02316   0.00000  -0.02316   0.34797
   D84       -2.85171  -0.00066  -0.00610   0.00000  -0.00610  -2.85781
   D85        2.40243  -0.00015  -0.03110   0.00000  -0.03110   2.37134
   D86       -0.82041  -0.00087  -0.01404   0.00000  -0.01404  -0.83445
   D87        3.05313  -0.00207   0.01823   0.00000   0.01823   3.07136
   D88       -0.09878  -0.00032   0.01379   0.00000   0.01379  -0.08500
   D89       -0.01874  -0.00113   0.00392   0.00000   0.00391  -0.01483
   D90        3.11252   0.00062  -0.00053   0.00000  -0.00053   3.11200
   D91       -3.06973   0.00152  -0.01320   0.00000  -0.01321  -3.08293
   D92        0.08510   0.00051  -0.00917   0.00000  -0.00918   0.07592
   D93        0.00845   0.00139   0.00080   0.00000   0.00080   0.00925
   D94       -3.11991   0.00038   0.00483   0.00000   0.00483  -3.11508
   D95        0.02238   0.00048  -0.00725   0.00000  -0.00725   0.01513
   D96       -2.68912   0.00332   0.03819   0.00000   0.03818  -2.65094
   D97       -3.10972  -0.00114  -0.00318   0.00000  -0.00318  -3.11290
   D98        0.46197   0.00170   0.04225   0.00000   0.04224   0.50421
   D99        0.00537  -0.00115  -0.00549   0.00000  -0.00549  -0.00012
   D100       3.12648  -0.00058   0.00611   0.00000   0.00610   3.13258
   D101       3.13377  -0.00014  -0.00960   0.00000  -0.00960   3.12417
   D102      -0.02830   0.00043   0.00200   0.00000   0.00200  -0.02631
   D103      -0.01681   0.00041   0.00779   0.00000   0.00779  -0.00902
   D104       2.69395   0.00067  -0.02042   0.00000  -0.02045   2.67350
   D105      -3.13757  -0.00017  -0.00403   0.00000  -0.00402  -3.14159
   D106      -0.42681   0.00009  -0.03224   0.00000  -0.03226  -0.45907
   D107       1.22971   0.00273  -0.03911   0.00000  -0.03904   1.19066
   D108      -3.07915  -0.01750  -0.04275   0.00000  -0.04276  -3.12191
   D109      -0.70208   0.00272  -0.05556   0.00000  -0.05563  -0.75770
   D110      -1.40872   0.00436   0.00266   0.00000   0.00273  -1.40599
   D111       0.56561  -0.01587  -0.00098   0.00000  -0.00099   0.56463
   D112       2.94268   0.00436  -0.01379   0.00000  -0.01385   2.92883
   D113      -0.78974   0.01016  -0.01461   0.00000  -0.01463  -0.80436
   D114       1.82758   0.02918   0.00403   0.00000   0.00403   1.83161
   D115       2.48291   0.00243   0.03248   0.00000   0.03251   2.51541
   D116      -0.21414  -0.01601   0.00063   0.00000   0.00064  -0.21350
   D117       2.80556  -0.00328  -0.01840   0.00000  -0.01844   2.78713
   D118       0.90467   0.00744  -0.02315   0.00000  -0.02313   0.88154
   D119      -1.39348   0.00515  -0.03996   0.00000  -0.03988  -1.43336
   D120      -0.84697   0.01455  -0.00045   0.00000  -0.00048  -0.84745
   D121      -2.74786   0.02527  -0.00520   0.00000  -0.00517  -2.75303
   D122       1.23717   0.02298  -0.02202   0.00000  -0.02192   1.21525
   D123       3.09021   0.00024  -0.00997   0.00000  -0.00999   3.08022
   D124       1.04046  -0.00126  -0.01322   0.00000  -0.01326   1.02720
   D125      -1.10376   0.00165  -0.00077   0.00000  -0.00081  -1.10457
   D126      -1.08234  -0.00002  -0.00252   0.00000  -0.00250  -1.08484
   D127      -3.13210  -0.00152  -0.00577   0.00000  -0.00577  -3.13787
   D128       1.00687   0.00140   0.00668   0.00000   0.00668   1.01355
   D129       1.01181  -0.00001  -0.02111   0.00000  -0.02108   0.99073
   D130      -1.03795  -0.00151  -0.02437   0.00000  -0.02435  -1.06230
   D131       3.10102   0.00140  -0.01191   0.00000  -0.01190   3.08912
   D132      -1.09580   0.00485   0.02182   0.00000   0.02187  -1.07393
   D133       3.12062   0.00176   0.01533   0.00000   0.01538   3.13600
   D134       1.03401   0.00058   0.01954   0.00000   0.01960   1.05361
   D135       1.05451   0.00062  -0.01000   0.00000  -0.01001   1.04451
   D136      -1.01225  -0.00247  -0.01649   0.00000  -0.01650  -1.02875
   D137      -3.09886  -0.00366  -0.01229   0.00000  -0.01228  -3.11114
   D138       3.06271   0.00277   0.00125   0.00000   0.00125   3.06397
   D139       0.99595  -0.00032  -0.00524   0.00000  -0.00523   0.99071
   D140      -1.09066  -0.00150  -0.00104   0.00000  -0.00102  -1.09168
   D141       1.21765   0.01386   0.06419   0.00000   0.06428   1.28193
   D142      -1.85431   0.01169   0.06883   0.00000   0.06886  -1.78545
   D143      -2.91290   0.00317   0.02988   0.00000   0.02993  -2.88297
   D144       0.29833   0.00101   0.03451   0.00000   0.03452   0.33284
   D145      -0.83597   0.00344   0.02441   0.00000   0.02445  -0.81152
   D146       2.37526   0.00127   0.02905   0.00000   0.02903   2.40429
   D147      -2.94201   0.02655   0.10941   0.00000   0.10933  -2.83268
   D148       0.12768   0.02763   0.10603   0.00000   0.10600   0.23368
   D149       2.87036  -0.00192  -0.02103   0.00000  -0.02100   2.84935
   D150      -0.06619   0.00133  -0.00253   0.00000  -0.00250  -0.06869
   D151      -0.19863  -0.00388  -0.01879   0.00000  -0.01881  -0.21744
   D152      -3.13517  -0.00063  -0.00029   0.00000  -0.00031  -3.13549
   D153       1.77379   0.02247  -0.08998   0.00000  -0.08998   1.68382
   D154      -2.67734   0.02098  -0.06751   0.00000  -0.06751  -2.74485
   D155      -0.30342   0.02357  -0.06178   0.00000  -0.06178  -0.36520
         Item               Value     Threshold  Converged?
 Maximum Force            0.089795     0.000450     NO 
 RMS     Force            0.010333     0.000300     NO 
 Maximum Displacement     0.559435     0.001800     NO 
 RMS     Displacement     0.093830     0.001200     NO 
 Predicted change in Energy=-1.026621D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.137651    0.834174    1.062191
      2          6           0       -4.638041    1.367858   -0.299765
      3          6           0       -4.778071    0.276315   -1.401251
      4          6           0       -3.468230   -0.430354   -1.705945
      5          8           0       -2.546914    0.344210   -2.300792
      6          8           0       -3.260793   -1.634664   -1.392117
      7          6           0       -1.193619    5.058815    1.736684
      8          6           0       -0.901209    4.583987    0.293844
      9          6           0       -0.242198    3.234987    0.246138
     10          6           0       -0.529349    2.085780   -0.472548
     11          7           0        0.877192    2.907546    1.026681
     12          6           0        1.230269    1.609786    0.773833
     13          7           0        0.396562    1.082667   -0.137604
     14          6           0        6.055037    1.108453    1.236667
     15          6           0        5.906469   -0.359115    0.743978
     16          6           0        4.702551   -0.557123   -0.134073
     17          6           0        3.448173   -1.088525    0.122148
     18          7           0        4.640770   -0.126011   -1.470227
     19          6           0        3.392226   -0.386448   -1.967809
     20          7           0        2.637499   -0.967003   -1.019236
     21          1           0       -4.755472   -0.005644    1.406398
     22          1           0       -4.177772    1.621623    1.826313
     23          1           0       -3.098842    0.486723    0.990761
     24          1           0       -5.625796    1.830800   -0.171735
     25          1           0       -3.964426    2.154915   -0.665164
     26          1           0       -5.506844   -0.479916   -1.090265
     27          1           0       -5.136508    0.751258   -2.323091
     28          1           0       -1.826065    4.339831    2.271683
     29          1           0       -1.716148    6.022013    1.719695
     30          1           0       -0.273242    5.204334    2.320064
     31          1           0       -1.836487    4.524483   -0.273456
     32          1           0       -0.276649    5.329974   -0.218915
     33          1           0       -1.314041    1.910061   -1.193109
     34          1           0        1.329487    3.524248    1.689502
     35          1           0        2.059620    1.106157    1.242632
     36          1           0        6.147538    1.811851    0.398551
     37          1           0        5.189306    1.408157    1.840120
     38          1           0        6.952679    1.209811    1.856962
     39          1           0        5.815152   -1.023688    1.610815
     40          1           0        6.818573   -0.667416    0.214848
     41          1           0        3.085593   -1.551524    1.026780
     42          1           0        5.404325    0.295190   -1.986409
     43          1           0        3.071488   -0.148402   -2.970149
     44          8           0       -0.343432   -0.681409   -2.691199
     45          1           0       -0.259535   -1.247028   -3.479698
     46          1           0       -1.563371   -0.108814   -2.546583
     47          6           0       -2.367686   -1.645917    3.341113
     48          1           0       -2.663281   -1.232678    2.372599
     49          1           0       -3.061856   -2.453896    3.599614
     50          1           0       -2.494917   -0.855528    4.091035
     51          6           0       -0.908288   -2.146696    3.329216
     52          1           0       -0.632077   -2.493915    4.331106
     53          1           0       -0.230964   -1.324689    3.072820
     54          6           0       -0.658643   -3.326848    2.338660
     55          1           0       -1.272676   -4.190017    2.629162
     56          1           0        0.394776   -3.624286    2.379933
     57          6           0       -0.982774   -2.894818    0.921002
     58          8           0       -0.184855   -2.094997    0.292806
     59          7           0       -2.141702   -3.281550    0.365049
     60          1           0       -2.499014   -2.796075   -0.482866
     61          1           0       -2.765395   -3.905579    0.866827
     62         30           0        0.564158   -0.804762   -0.998784
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1736498      0.1074213      0.0914666
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2958.3026821407 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19697 LenP2D=   74050.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Lowest energy guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000321    0.000074    0.000259 Ang=  -0.05 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999938    0.007619   -0.002131   -0.007891 Ang=   1.28 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48454269     A.U. after    8 cycles
            NFock=  8  Conv=0.33D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19697 LenP2D=   74050.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000097762   -0.000351855   -0.000557380
      3        6          -0.000918778    0.000164012    0.000425478
      4        6           0.001557045    0.003033193   -0.000583728
      5        8           0.000905430    0.001019162    0.000738864
      6        8          -0.000379393    0.000283470   -0.001788592
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000162353   -0.000250789   -0.000262068
      9        6          -0.000803759   -0.000316786   -0.000383295
     10        6           0.000513478    0.000063818   -0.000528652
     11        7          -0.000178599   -0.000219372    0.000524479
     12        6          -0.000201311    0.000524466   -0.000026438
     13        7           0.001059360    0.000020457    0.000922295
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000230485    0.000451027    0.000456990
     16        6           0.000192491   -0.001365894   -0.000832711
     17        6          -0.000389616   -0.000006651    0.000229745
     18        7           0.000721819   -0.000292580    0.001063337
     19        6          -0.000596820   -0.001083985    0.000049868
     20        7           0.000298663    0.002924060   -0.000353717
     21        1          -0.000090186    0.000271926    0.000221578
     22        1          -0.000002643   -0.000205957   -0.000138657
     23        1          -0.000040431   -0.000121029   -0.000042650
     24        1          -0.000074341   -0.000003093    0.000192746
     25        1          -0.000003060   -0.000113325    0.000094650
     26        1           0.000286942   -0.000002633    0.000005260
     27        1           0.000081680   -0.000212751    0.000031880
     28        1           0.000229922    0.000127561   -0.000218509
     29        1           0.000089814   -0.000094459    0.000031707
     30        1          -0.000095460    0.000102275   -0.000155015
     31        1           0.000080401    0.000082569    0.000055036
     32        1           0.000128324   -0.000028579    0.000129932
     33        1          -0.000139827    0.000001000    0.000284578
     34        1           0.000043483    0.000024683   -0.000138343
     35        1           0.000028350   -0.000004466   -0.000228404
     36        1          -0.000043224   -0.000328587    0.000158535
     37        1           0.000033559   -0.000069400   -0.000066948
     38        1          -0.000074233   -0.000084944    0.000111821
     39        1           0.000035697    0.000090606   -0.000233934
     40        1           0.000100237    0.000388388   -0.000208334
     41        1           0.000208240    0.000133411   -0.000372490
     42        1          -0.000277257   -0.000287781   -0.000056040
     43        1           0.000010521    0.000282113    0.000374602
     44        8          -0.002500796    0.003032714   -0.002244326
     45        1          -0.000244810    0.000914460    0.002163547
     46        1           0.000278224   -0.006332218   -0.000195579
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000576536   -0.000419785   -0.000146232
     49        1          -0.001003660   -0.001218536   -0.000153537
     50        1           0.000221540    0.000108983    0.000134568
     51        6          -0.001316002   -0.002517288   -0.000411992
     52        1           0.000684095   -0.000276273    0.001271363
     53        1           0.001051920    0.001549494   -0.000313104
     54        6           0.000300362    0.000176206   -0.000506630
     55        1           0.000698060    0.000720853   -0.000584322
     56        1           0.000169030   -0.000463544    0.000186895
     57        6          -0.000876579    0.003234270   -0.007159594
     58        8          -0.000324084   -0.004780346    0.009942378
     59        7           0.002024858   -0.000225194    0.001764324
     60        1          -0.000324420   -0.001138960    0.001254741
     61        1           0.001506864    0.001394321   -0.000769463
     62       30          -0.002944882   -0.000764029   -0.002469867
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009942378 RMS     0.001353575

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006505320 RMS     0.000864689
 Search for a local minimum.
 Step number  74 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   69   70   71   65   73
                                                     72   74
 ITU=  0 -1  0  0  0  0  0  0 -1  1  1  1  1  1  1  1  1  1  1  0
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  0  1
 ITU=  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00048   0.00112   0.00189   0.00243   0.00257
     Eigenvalues ---    0.00278   0.00304   0.00332   0.00374   0.00458
     Eigenvalues ---    0.00656   0.00774   0.01103   0.01205   0.01370
     Eigenvalues ---    0.01498   0.01684   0.01813   0.01916   0.02148
     Eigenvalues ---    0.02290   0.02342   0.02363   0.02379   0.02444
     Eigenvalues ---    0.02593   0.02613   0.02742   0.02788   0.02939
     Eigenvalues ---    0.03133   0.03368   0.03483   0.03781   0.03815
     Eigenvalues ---    0.03937   0.04082   0.04508   0.04543   0.04687
     Eigenvalues ---    0.04729   0.04839   0.04958   0.05160   0.05320
     Eigenvalues ---    0.05348   0.05366   0.05410   0.05440   0.05479
     Eigenvalues ---    0.05517   0.05563   0.05585   0.05605   0.05747
     Eigenvalues ---    0.06109   0.06745   0.07699   0.08375   0.08554
     Eigenvalues ---    0.08669   0.08875   0.09174   0.09441   0.09608
     Eigenvalues ---    0.09892   0.11051   0.11494   0.12352   0.12477
     Eigenvalues ---    0.12864   0.12945   0.13104   0.13302   0.14215
     Eigenvalues ---    0.14709   0.14900   0.15548   0.15739   0.15803
     Eigenvalues ---    0.15921   0.15957   0.15981   0.15998   0.16000
     Eigenvalues ---    0.16002   0.16005   0.16018   0.16020   0.16029
     Eigenvalues ---    0.16073   0.16103   0.16182   0.16329   0.16390
     Eigenvalues ---    0.16599   0.16781   0.17458   0.18063   0.18942
     Eigenvalues ---    0.19883   0.20887   0.21401   0.22337   0.22533
     Eigenvalues ---    0.22776   0.22895   0.23122   0.23641   0.24064
     Eigenvalues ---    0.24187   0.24506   0.24856   0.25871   0.27511
     Eigenvalues ---    0.27872   0.28450   0.28828   0.29161   0.29702
     Eigenvalues ---    0.30119   0.30708   0.32458   0.32652   0.33385
     Eigenvalues ---    0.33933   0.34922   0.36550   0.36896   0.37032
     Eigenvalues ---    0.37076   0.37155   0.37194   0.37210   0.37216
     Eigenvalues ---    0.37222   0.37225   0.37228   0.37229   0.37231
     Eigenvalues ---    0.37233   0.37243   0.37244   0.37255   0.37263
     Eigenvalues ---    0.37271   0.37281   0.37299   0.37317   0.37501
     Eigenvalues ---    0.37597   0.38156   0.38544   0.39598   0.42143
     Eigenvalues ---    0.43652   0.44230   0.46925   0.47172   0.47421
     Eigenvalues ---    0.47691   0.47724   0.49003   0.50539   0.51372
     Eigenvalues ---    0.58200   0.58646   0.59884   0.60614   0.61394
     Eigenvalues ---    0.66873   0.68607   0.80182   4.062081000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.09184906D-03 EMin= 4.76556604D-04
 Quartic linear search produced a step of -0.02957.
 Iteration  1 RMS(Cart)=  0.07040639 RMS(Int)=  0.00308457
 Iteration  2 RMS(Cart)=  0.00455806 RMS(Int)=  0.00063511
 Iteration  3 RMS(Cart)=  0.00004834 RMS(Int)=  0.00063502
 New curvilinear step failed, DQL= 1.31D-04 SP=-3.21D-05.
 ITry= 1 IFail=1 DXMaxC= 2.73D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06336185 RMS(Int)=  0.00250448
 Iteration  2 RMS(Cart)=  0.00370646 RMS(Int)=  0.00051509
 Iteration  3 RMS(Cart)=  0.00002645 RMS(Int)=  0.00051506
 Iteration  4 RMS(Cart)=  0.00002794 RMS(Int)=  0.00051510
 New curvilinear step failed, DQL= 3.00D-07 SP=-4.29D-02.
 ITry= 2 IFail=1 DXMaxC= 2.45D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05631731 RMS(Int)=  0.00198718
 Iteration  2 RMS(Cart)=  0.00293970 RMS(Int)=  0.00040746
 Iteration  3 RMS(Cart)=  0.00001232 RMS(Int)=  0.00040745
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00040745
 ITry= 3 IFail=0 DXMaxC= 2.18D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41436  -0.00047   0.00000   0.00000   0.00000  -8.41436
    Y1        1.14103   0.00015   0.00000   0.00000   0.00000   1.14103
    Z1        1.49732  -0.00008   0.00000   0.00000   0.00000   1.49732
    X7       -2.79384  -0.00007   0.00000   0.00000   0.00000  -2.79384
    Y7        8.99117   0.00023   0.00000   0.00000   0.00000   8.99117
    Z7        3.25693  -0.00018   0.00000   0.00000   0.00000   3.25693
   X14       10.67118  -0.00003   0.00000   0.00000   0.00000  10.67118
   Y14        1.10937  -0.00044   0.00000   0.00000   0.00000   1.10937
   Z14        4.16558   0.00025   0.00000   0.00000   0.00000   4.16558
   X47       -5.76912  -0.00029   0.00000   0.00000   0.00000  -5.76912
   Y47       -3.52322  -0.00240   0.00000   0.00000   0.00000  -3.52322
   Z47        6.28753   0.00071   0.00000   0.00000   0.00000   6.28753
    R1        2.92153   0.00025  -0.00002  -0.00559  -0.00478   2.91675
    R2        2.07481  -0.00009  -0.00002   0.00380   0.00320   2.07801
    R3        2.07489  -0.00024  -0.00001   0.00032   0.00022   2.07511
    R4        2.07435   0.00000  -0.00001  -0.00152  -0.00121   2.07314
    R5        2.94236  -0.00057  -0.00001  -0.01666  -0.01330   2.92906
    R6        2.07557   0.00006   0.00000   0.00203   0.00162   2.07720
    R7        2.07589  -0.00011  -0.00002   0.00043   0.00033   2.07622
    R8        2.87083  -0.00016   0.00000   0.00535   0.00429   2.87512
    R9        2.06984  -0.00020  -0.00002  -0.00320  -0.00258   2.06726
   R10        2.07340  -0.00013  -0.00003   0.00302   0.00239   2.07578
   R11        2.53717  -0.00212   0.00004  -0.02199  -0.01756   2.51962
   R12        2.38426  -0.00027   0.00001   0.01119   0.00919   2.39346
   R13        2.09836   0.00003  -0.00001   0.01645   0.01308   2.11145
   R14        6.94736  -0.00078   0.00003  -0.09780  -0.07830   6.86906
   R15        2.92313  -0.00026  -0.00002   0.00483   0.00388   2.92701
   R16        2.07281  -0.00032  -0.00005  -0.00977  -0.00747   2.06533
   R17        2.07102  -0.00013  -0.00002  -0.00047  -0.00074   2.07028
   R18        2.07750  -0.00016  -0.00005  -0.00511  -0.00418   2.07331
   R19        2.83860  -0.00053   0.00000  -0.00112  -0.00054   2.83806
   R20        2.07019  -0.00010  -0.00002  -0.00431  -0.00346   2.06673
   R21        2.07826   0.00001  -0.00002  -0.00284  -0.00229   2.07597
   R22        2.61824  -0.00056  -0.00001  -0.00130  -0.00085   2.61739
   R23        2.65202   0.00014  -0.00002  -0.00323  -0.00253   2.64949
   R24        2.65621  -0.00021  -0.00002  -0.00176  -0.00128   2.65493
   R25        2.04040  -0.00012  -0.00001  -0.00333  -0.00267   2.03773
   R26        2.58608  -0.00031   0.00000   0.00360   0.00304   2.58912
   R27        1.91248  -0.00006  -0.00001  -0.00077  -0.00062   1.91186
   R28        2.53789  -0.00022  -0.00001  -0.00445  -0.00354   2.53435
   R29        2.03638  -0.00010  -0.00002  -0.00323  -0.00260   2.03378
   R30        3.93322  -0.00021   0.00001  -0.02051  -0.01606   3.91716
   R31        2.93886  -0.00005  -0.00001   0.00973   0.00807   2.94693
   R32        2.07506  -0.00033  -0.00001  -0.00398  -0.00341   2.07164
   R33        2.07308  -0.00008  -0.00001   0.00375   0.00332   2.07640
   R34        2.07078   0.00001   0.00000  -0.00683  -0.00572   2.06507
   R35        2.84063  -0.00002   0.00000  -0.00174  -0.00114   2.83949
   R36        2.07130  -0.00024  -0.00001  -0.00096  -0.00077   2.07053
   R37        2.07609   0.00004   0.00000   0.00040   0.00032   2.07641
   R38        2.61950  -0.00018  -0.00001   0.01180   0.00995   2.62945
   R39        2.65571  -0.00097   0.00001  -0.00924  -0.00772   2.64798
   R40        2.65553  -0.00004   0.00000   0.00018   0.00063   2.65616
   R41        2.03897  -0.00044  -0.00001  -0.00051  -0.00041   2.03856
   R42        2.58712   0.00031   0.00000   0.00381   0.00277   2.58989
   R43        1.91495  -0.00031   0.00000   0.00088   0.00071   1.91565
   R44        2.53987  -0.00088   0.00000   0.00415   0.00348   2.54335
   R45        2.03900  -0.00031   0.00000  -0.00025  -0.00020   2.03880
   R46        3.93021  -0.00010   0.00000  -0.01329  -0.01025   3.91996
   R47        1.84061  -0.00159  -0.00003  -0.00895  -0.00709   1.83352
   R48        2.56128  -0.00301   0.00003  -0.04723  -0.03784   2.52343
   R49        3.63653   0.00176  -0.00002   0.00841   0.00681   3.64334
   R50        2.06678   0.00007  -0.00007  -0.00772  -0.00575   2.06103
   R51        2.07141   0.00152  -0.00002  -0.01022  -0.00913   2.06228
   R52        2.07292   0.00013  -0.00005  -0.00843  -0.00650   2.06642
   R53        2.91580   0.00140  -0.00007   0.02360   0.01918   2.93497
   R54        2.07064   0.00137  -0.00003   0.00237   0.00187   2.07251
   R55        2.07026   0.00188  -0.00001  -0.00124  -0.00099   2.06928
   R56        2.94960  -0.00035  -0.00005  -0.00336  -0.00302   2.94658
   R57        2.07568  -0.00110  -0.00011  -0.01446  -0.01167   2.06401
   R58        2.06997   0.00033  -0.00006  -0.00431  -0.00349   2.06648
   R59        2.86682  -0.00115  -0.00008  -0.00739  -0.00552   2.86130
   R60        2.44281  -0.00651  -0.00017   0.02438   0.02029   2.46310
   R61        2.53657  -0.00377  -0.00014   0.00491   0.00379   2.54037
   R62        3.72901   0.00206  -0.00001   0.01798   0.01530   3.74430
   R63        1.96597  -0.00152  -0.00013  -0.03409  -0.02739   1.93858
   R64        1.91804  -0.00218  -0.00011  -0.01262  -0.01019   1.90784
    A1        1.93702   0.00018  -0.00001   0.00916   0.00732   1.94434
    A2        1.93230  -0.00002   0.00000  -0.00392  -0.00302   1.92929
    A3        1.93718  -0.00001  -0.00001   0.00029   0.00031   1.93749
    A4        1.88581  -0.00018   0.00000  -0.00664  -0.00540   1.88041
    A5        1.88684  -0.00002   0.00000   0.00022   0.00004   1.88688
    A6        1.88270   0.00004   0.00001   0.00056   0.00047   1.88317
    A7        1.99360  -0.00028   0.00000  -0.00135  -0.00085   1.99274
    A8        1.91122   0.00002   0.00000  -0.00280  -0.00225   1.90897
    A9        1.91972  -0.00002   0.00000  -0.00130  -0.00119   1.91853
   A10        1.87241   0.00031   0.00000   0.00780   0.00619   1.87860
   A11        1.89876   0.00000   0.00000  -0.00510  -0.00415   1.89461
   A12        1.86319   0.00001   0.00000   0.00328   0.00266   1.86586
   A13        1.97191  -0.00177   0.00002  -0.00112  -0.00083   1.97108
   A14        1.92090   0.00051  -0.00001   0.00739   0.00603   1.92694
   A15        1.89683   0.00064   0.00000   0.00033   0.00009   1.89692
   A16        1.88542   0.00034   0.00000  -0.00588  -0.00475   1.88066
   A17        1.89074   0.00053  -0.00001  -0.00025  -0.00018   1.89056
   A18        1.89658  -0.00022   0.00000  -0.00058  -0.00046   1.89612
   A19        1.99562   0.00139  -0.00001   0.01428   0.01098   2.00659
   A20        2.13634  -0.00088   0.00000  -0.00957  -0.00746   2.12888
   A21        2.15083  -0.00052   0.00000  -0.00405  -0.00316   2.14767
   A22        2.06067   0.00181  -0.00001  -0.01042  -0.00802   2.05265
   A23        1.46292  -0.00056  -0.00001   0.01829   0.01425   1.47718
   A24        1.94200  -0.00014   0.00000  -0.00392  -0.00335   1.93865
   A25        1.92352   0.00004   0.00002   0.00703   0.00582   1.92934
   A26        1.95772  -0.00001  -0.00001   0.00633   0.00508   1.96280
   A27        1.88467   0.00006  -0.00001  -0.00234  -0.00190   1.88276
   A28        1.88667   0.00010   0.00000  -0.00085  -0.00090   1.88578
   A29        1.86612  -0.00005  -0.00001  -0.00676  -0.00517   1.86096
   A30        1.96951  -0.00028   0.00001   0.00801   0.00731   1.97682
   A31        1.91592   0.00012   0.00000  -0.00013  -0.00020   1.91571
   A32        1.91137  -0.00002  -0.00001  -0.00140  -0.00159   1.90978
   A33        1.88528   0.00015   0.00000  -0.00041  -0.00058   1.88470
   A34        1.92326   0.00005   0.00000  -0.00570  -0.00479   1.91846
   A35        1.85485   0.00000   0.00000  -0.00087  -0.00060   1.85424
   A36        2.30560   0.00041   0.00000   0.00922   0.00732   2.31292
   A37        2.14339  -0.00051   0.00001  -0.00513  -0.00397   2.13941
   A38        1.83411   0.00010   0.00000  -0.00396  -0.00327   1.83084
   A39        1.90902  -0.00010   0.00001   0.00562   0.00461   1.91362
   A40        2.25463  -0.00001   0.00000  -0.00262  -0.00216   2.25247
   A41        2.11953   0.00011  -0.00001  -0.00297  -0.00245   2.11709
   A42        1.90106  -0.00008   0.00000   0.00076   0.00058   1.90164
   A43        2.18776   0.00001   0.00000  -0.00040  -0.00051   2.18725
   A44        2.19392   0.00008   0.00000   0.00071   0.00038   2.19430
   A45        1.91499  -0.00010   0.00000   0.00133   0.00114   1.91613
   A46        2.16686   0.00017   0.00000   0.00260   0.00204   2.16890
   A47        2.20133  -0.00007   0.00000  -0.00393  -0.00318   2.19815
   A48        1.86559   0.00019  -0.00001  -0.00365  -0.00308   1.86251
   A49        2.21630  -0.00113   0.00001   0.00115   0.00084   2.21714
   A50        2.19782   0.00093   0.00000   0.00077   0.00067   2.19849
   A51        1.95059  -0.00019   0.00001  -0.00714  -0.00569   1.94490
   A52        1.93551  -0.00005   0.00000  -0.00785  -0.00657   1.92894
   A53        1.92290  -0.00004   0.00000  -0.00198  -0.00154   1.92135
   A54        1.88739   0.00011   0.00000   0.00172   0.00127   1.88866
   A55        1.87947   0.00015  -0.00001   0.01130   0.00936   1.88883
   A56        1.88578   0.00002   0.00000   0.00494   0.00390   1.88967
   A57        1.96695  -0.00020   0.00001  -0.00844  -0.00627   1.96068
   A58        1.90665   0.00009   0.00000  -0.00186  -0.00140   1.90525
   A59        1.91568  -0.00013   0.00000  -0.00360  -0.00328   1.91240
   A60        1.89163   0.00002   0.00000  -0.00279  -0.00239   1.88924
   A61        1.92478   0.00014  -0.00001   0.00972   0.00763   1.93241
   A62        1.85450   0.00010   0.00000   0.00786   0.00634   1.86084
   A63        2.30135   0.00037   0.00001  -0.00976  -0.00728   2.29407
   A64        2.15336  -0.00033  -0.00001   0.00465   0.00292   2.15628
   A65        1.82715  -0.00005   0.00000   0.00321   0.00240   1.82955
   A66        1.91639   0.00009   0.00001  -0.00414  -0.00311   1.91328
   A67        2.24409  -0.00004   0.00000   0.00033   0.00014   2.24423
   A68        2.12261  -0.00005   0.00000   0.00398   0.00306   2.12567
   A69        1.90424   0.00004   0.00000   0.00009   0.00014   1.90437
   A70        2.18792   0.00014   0.00000   0.00385   0.00301   2.19093
   A71        2.19089  -0.00017   0.00000  -0.00371  -0.00303   2.18786
   A72        1.91534   0.00007   0.00000   0.00059   0.00100   1.91634
   A73        2.17336  -0.00011   0.00000  -0.00155  -0.00153   2.17183
   A74        2.19444   0.00004   0.00000   0.00083   0.00037   2.19481
   A75        1.86152  -0.00015   0.00000   0.00007  -0.00060   1.86092
   A76        2.18201  -0.00062   0.00002   0.02490   0.02007   2.20208
   A77        2.13299   0.00095  -0.00003   0.01311   0.00870   2.14169
   A78        1.99241   0.00020  -0.00001   0.03210   0.02537   2.01778
   A79        2.25766  -0.00081   0.00004  -0.03888  -0.03196   2.22569
   A80        1.93665   0.00126  -0.00002  -0.01833  -0.01482   1.92183
   A81        1.08290   0.00104  -0.00001   0.02673   0.02103   1.10392
   A82        3.02508   0.00074  -0.00001   0.02969   0.02370   3.04877
   A83        1.89250  -0.00048   0.00001   0.00043   0.00068   1.89319
   A84        1.87738   0.00006   0.00002   0.00861   0.00639   1.88377
   A85        1.95135   0.00061  -0.00005  -0.00613  -0.00535   1.94600
   A86        1.87176   0.00030  -0.00005  -0.00239  -0.00153   1.87023
   A87        1.94075  -0.00018   0.00004   0.00396   0.00362   1.94437
   A88        1.92712  -0.00032   0.00004  -0.00412  -0.00352   1.92360
   A89        1.91157   0.00045  -0.00004   0.00237   0.00150   1.91307
   A90        1.92096  -0.00021   0.00003  -0.00439  -0.00266   1.91830
   A91        1.98402  -0.00033   0.00001   0.00186   0.00051   1.98453
   A92        1.87120  -0.00016   0.00001  -0.00029  -0.00027   1.87093
   A93        1.87587   0.00006   0.00003   0.01787   0.01456   1.89042
   A94        1.89642   0.00020  -0.00003  -0.01713  -0.01351   1.88292
   A95        1.91443   0.00018  -0.00004  -0.00681  -0.00659   1.90784
   A96        1.91262   0.00062   0.00004   0.01115   0.00930   1.92193
   A97        1.92149  -0.00088   0.00002   0.00330   0.00410   1.92559
   A98        1.89047  -0.00027   0.00001  -0.00250  -0.00178   1.88869
   A99        1.92997  -0.00005   0.00001   0.00554   0.00436   1.93433
   A100       1.89443   0.00042  -0.00003  -0.01067  -0.00937   1.88506
   A101       2.09260  -0.00114   0.00003  -0.01530  -0.01083   2.08177
   A102       2.08227  -0.00125   0.00000   0.00739   0.00521   2.08748
   A103       2.10589   0.00243  -0.00003   0.00726   0.00513   2.11102
   A104       2.84703  -0.00431   0.00019  -0.10001  -0.07967   2.76735
   A105       2.09400   0.00115   0.00000   0.01962   0.01569   2.10969
   A106       2.09777  -0.00070   0.00000  -0.00468  -0.00375   2.09402
   A107       2.07007  -0.00045   0.00000  -0.01330  -0.01065   2.05942
   A108       1.72651  -0.00007   0.00001  -0.03919  -0.03151   1.69500
   A109       1.84188  -0.00139  -0.00001   0.02330   0.01747   1.85936
   A110       1.86663   0.00087   0.00000   0.02726   0.02274   1.88938
   A111       2.05615  -0.00050   0.00000  -0.02552  -0.02056   2.03559
   A112       1.91116  -0.00247   0.00003  -0.01928  -0.01484   1.89631
   A113       2.02476   0.00327  -0.00003   0.03150   0.02387   2.04863
    D1       -0.92567  -0.00031   0.00000  -0.02894  -0.02316  -0.94883
    D2        1.17446  -0.00009   0.00001  -0.02185  -0.01742   1.15703
    D3       -3.06638  -0.00009   0.00001  -0.02027  -0.01621  -3.08259
    D4       -3.01982  -0.00018   0.00000  -0.02403  -0.01918  -3.03900
    D5       -0.91970   0.00003   0.00001  -0.01694  -0.01344  -0.93313
    D6        1.12265   0.00004   0.00001  -0.01536  -0.01222   1.11043
    D7        1.17302  -0.00022   0.00000  -0.02234  -0.01798   1.15503
    D8       -3.01004   0.00000   0.00000  -0.01526  -0.01224  -3.02228
    D9       -0.96769   0.00001   0.00000  -0.01368  -0.01103  -0.97872
   D10       -1.04254   0.00028   0.00001   0.00842   0.00680  -1.03575
   D11        1.06659  -0.00012   0.00001   0.00540   0.00443   1.07102
   D12       -3.14158   0.00031   0.00000   0.00923   0.00749  -3.13409
   D13        3.11899   0.00022   0.00000   0.00724   0.00575   3.12475
   D14       -1.05506  -0.00018   0.00001   0.00421   0.00339  -1.05167
   D15        1.01995   0.00025   0.00000   0.00805   0.00645   1.02640
   D16        1.10954   0.00005   0.00000   0.00189   0.00151   1.11105
   D17       -3.06452  -0.00034   0.00001  -0.00113  -0.00085  -3.06536
   D18       -0.98950   0.00008   0.00000   0.00270   0.00221  -0.98729
   D19       -1.18756   0.00000  -0.00001   0.00034   0.00048  -1.18708
   D20        1.92443  -0.00017  -0.00002   0.02429   0.01971   1.94414
   D21        2.96644   0.00025   0.00000  -0.00415  -0.00327   2.96317
   D22       -0.20476   0.00008  -0.00001   0.01980   0.01596  -0.18880
   D23        0.91496   0.00004   0.00000  -0.00014  -0.00006   0.91490
   D24       -2.25624  -0.00013  -0.00002   0.02381   0.01918  -2.23706
   D25        3.13590  -0.00119  -0.00001  -0.01148  -0.00891   3.12699
   D26        0.02419  -0.00101   0.00001  -0.03555  -0.02830  -0.00410
   D27        2.96548   0.00086   0.00001  -0.00758  -0.00581   2.95967
   D28       -0.20836   0.00070   0.00000   0.01880   0.01522  -0.19314
   D29       -1.10435  -0.00184   0.00000  -0.04800  -0.03779  -1.14215
   D30        1.07527  -0.00149   0.00003  -0.07009  -0.05516   1.02011
   D31       -1.00411  -0.00006   0.00000   0.00419   0.00338  -1.00072
   D32        1.09971   0.00003   0.00000   0.00891   0.00740   1.10711
   D33        3.12985   0.00009   0.00000   0.00698   0.00564   3.13549
   D34       -3.09427  -0.00007   0.00000   0.00503   0.00411  -3.09016
   D35       -0.99045   0.00001   0.00000   0.00975   0.00813  -0.98232
   D36        1.03969   0.00008  -0.00001   0.00782   0.00637   1.04606
   D37        1.11187  -0.00003   0.00000   0.00474   0.00339   1.11526
   D38       -3.06750   0.00005   0.00000   0.00946   0.00741  -3.06009
   D39       -1.03736   0.00012  -0.00001   0.00753   0.00565  -1.03171
   D40        2.26791   0.00018   0.00002  -0.02103  -0.01641   2.25150
   D41       -0.85766   0.00005   0.00002  -0.03274  -0.02597  -0.88363
   D42        0.14666   0.00011   0.00001  -0.02571  -0.02046   0.12621
   D43       -2.97891  -0.00002   0.00002  -0.03741  -0.03001  -3.00893
   D44       -1.87267   0.00000   0.00002  -0.02137  -0.01685  -1.88952
   D45        1.28494  -0.00013   0.00002  -0.03308  -0.02641   1.25853
   D46       -3.12922  -0.00031   0.00000  -0.00975  -0.00831  -3.13753
   D47        0.01660  -0.00020   0.00001  -0.01852  -0.01485   0.00175
   D48       -0.00157  -0.00020   0.00000   0.00041   0.00000  -0.00157
   D49       -3.13893  -0.00009   0.00000  -0.00836  -0.00654   3.13771
   D50        3.12751   0.00032  -0.00001   0.01825   0.01489  -3.14079
   D51        0.01669   0.00003   0.00001  -0.01839  -0.01459   0.00210
   D52       -0.00178   0.00021   0.00000   0.00914   0.00750   0.00573
   D53       -3.11260  -0.00008   0.00001  -0.02750  -0.02197  -3.13457
   D54        0.00438   0.00012   0.00000  -0.00989  -0.00757  -0.00319
   D55       -3.05134   0.00028  -0.00001   0.01155   0.00987  -3.04146
   D56       -3.14105   0.00001   0.00000  -0.00192  -0.00162   3.14051
   D57        0.08642   0.00017  -0.00001   0.01952   0.01581   0.10223
   D58        0.00465  -0.00015   0.00000  -0.01585  -0.01269  -0.00804
   D59        3.14122  -0.00028   0.00001  -0.01555  -0.01267   3.12855
   D60        3.11533   0.00014  -0.00001   0.02093   0.01691   3.13224
   D61       -0.03128   0.00001  -0.00001   0.02123   0.01693  -0.01435
   D62       -0.00550   0.00002  -0.00001   0.01571   0.01233   0.00684
   D63        3.05139  -0.00026   0.00001  -0.00541  -0.00485   3.04654
   D64        3.14124   0.00015  -0.00001   0.01538   0.01230  -3.12965
   D65       -0.08506  -0.00013   0.00000  -0.00574  -0.00488  -0.08995
   D66        2.46788   0.00022   0.00002  -0.07016  -0.05679   2.41109
   D67        0.33404   0.00131   0.00001  -0.03376  -0.02691   0.30713
   D68       -1.83178  -0.00224   0.00005  -0.09858  -0.07915  -1.91093
   D69       -0.57219   0.00047   0.00000  -0.04462  -0.03598  -0.60817
   D70       -2.70603   0.00156   0.00000  -0.00822  -0.00609  -2.71212
   D71        1.41133  -0.00199   0.00004  -0.07304  -0.05833   1.35300
   D72       -1.03552  -0.00002   0.00000   0.00665   0.00565  -1.02986
   D73       -3.13925   0.00002  -0.00001   0.01698   0.01367  -3.12558
   D74        1.11705  -0.00008  -0.00001   0.01061   0.00870   1.12575
   D75        1.07189  -0.00004   0.00000  -0.00145  -0.00105   1.07084
   D76       -1.03185   0.00001  -0.00001   0.00887   0.00697  -1.02488
   D77       -3.05873  -0.00009  -0.00001   0.00250   0.00200  -3.05673
   D78       -3.12432  -0.00006   0.00000  -0.00159  -0.00137  -3.12569
   D79        1.05513  -0.00001  -0.00001   0.00873   0.00665   1.06178
   D80       -0.97175  -0.00011  -0.00001   0.00237   0.00167  -0.97008
   D81       -1.76435   0.00021  -0.00003   0.04530   0.03573  -1.72862
   D82        1.31305  -0.00009  -0.00002  -0.00053  -0.00081   1.31224
   D83        0.34797   0.00021  -0.00002   0.03564   0.02839   0.37636
   D84       -2.85781  -0.00009  -0.00001  -0.01019  -0.00815  -2.86596
   D85        2.37134   0.00042  -0.00003   0.04881   0.03884   2.41018
   D86       -0.83445   0.00012  -0.00001   0.00298   0.00230  -0.83214
   D87        3.07136  -0.00052   0.00002  -0.04895  -0.03888   3.03248
   D88       -0.08500  -0.00041   0.00001  -0.03569  -0.02848  -0.11348
   D89       -0.01483  -0.00025   0.00000  -0.00953  -0.00748  -0.02231
   D90        3.11200  -0.00014   0.00000   0.00373   0.00292   3.11492
   D91       -3.08293   0.00045  -0.00001   0.04037   0.03232  -3.05062
   D92        0.07592   0.00026  -0.00001   0.02635   0.02107   0.09699
   D93        0.00925   0.00023   0.00000   0.00463   0.00367   0.01292
   D94       -3.11508   0.00005   0.00000  -0.00939  -0.00757  -3.12266
   D95        0.01513   0.00017  -0.00001   0.01099   0.00856   0.02370
   D96       -2.65094  -0.00050   0.00004  -0.07020  -0.05627  -2.70721
   D97       -3.11290   0.00007   0.00000  -0.00116  -0.00097  -3.11388
   D98        0.50421  -0.00059   0.00004  -0.08234  -0.06581   0.43840
   D99       -0.00012  -0.00014  -0.00001   0.00213   0.00161   0.00149
   D100       3.13258  -0.00024   0.00001  -0.01270  -0.01010   3.12248
   D101       3.12417   0.00005  -0.00001   0.01627   0.01290   3.13708
   D102      -0.02631  -0.00005   0.00000   0.00144   0.00120  -0.02511
   D103      -0.00902  -0.00002   0.00001  -0.00796  -0.00620  -0.01522
   D104       2.67350   0.00011  -0.00002   0.07451   0.05979   2.73329
   D105      -3.14159   0.00008   0.00000   0.00710   0.00571  -3.13588
   D106      -0.45907   0.00021  -0.00003   0.08958   0.07170  -0.38737
   D107       1.19066   0.00078  -0.00004   0.07493   0.06071   1.25138
   D108      -3.12191  -0.00113  -0.00004   0.06774   0.05439  -3.06752
   D109      -0.75770   0.00062  -0.00005   0.06814   0.05358  -0.70412
   D110      -1.40599   0.00039   0.00000  -0.01565  -0.01225  -1.41824
   D111       0.56463  -0.00153   0.00000  -0.02283  -0.01858   0.54605
   D112       2.92883   0.00022  -0.00001  -0.02244  -0.01938   2.90945
   D113      -0.80436   0.00152  -0.00001   0.02245   0.01895  -0.78541
   D114       1.83161   0.00353   0.00000  -0.04089  -0.03227   1.79934
   D115       2.51541   0.00020   0.00003  -0.01012  -0.00840   2.50701
   D116      -0.21350  -0.00088   0.00000   0.05085   0.04165  -0.17185
   D117       2.78713  -0.00081  -0.00002   0.05712   0.04469   2.83181
   D118       0.88154   0.00043  -0.00002   0.10216   0.08168   0.96323
   D119      -1.43336   0.00119  -0.00004   0.12583   0.10158  -1.33178
   D120      -0.84745   0.00093   0.00000   0.00717   0.00535  -0.84210
   D121      -2.75303   0.00217  -0.00001   0.05220   0.04235  -2.71069
   D122       1.21525   0.00292  -0.00002   0.07587   0.06224   1.27749
   D123       3.08022   0.00017  -0.00001   0.01494   0.01168   3.09190
   D124       1.02720   0.00021  -0.00001   0.01648   0.01269   1.03989
   D125      -1.10457   0.00035   0.00000   0.04073   0.03180  -1.07277
   D126      -1.08484  -0.00015   0.00000   0.01400   0.01137  -1.07348
   D127      -3.13787  -0.00011  -0.00001   0.01554   0.01238  -3.12549
   D128       1.01355   0.00003   0.00001   0.03979   0.03149   1.04504
   D129       0.99073  -0.00010  -0.00002   0.01087   0.00948   1.00021
   D130      -1.06230  -0.00006  -0.00002   0.01241   0.01050  -1.05180
   D131       3.08912   0.00008  -0.00001   0.03666   0.02960   3.11873
   D132      -1.07393  -0.00001   0.00002  -0.01375  -0.01024  -1.08417
   D133       3.13600  -0.00017   0.00001  -0.01333  -0.00967   3.12633
   D134       1.05361  -0.00053   0.00002  -0.00915  -0.00647   1.04714
   D135       1.04451   0.00039  -0.00001   0.00304   0.00242   1.04692
   D136      -1.02875   0.00023  -0.00002   0.00346   0.00299  -1.02576
   D137      -3.11114  -0.00013  -0.00001   0.00764   0.00619  -3.10495
   D138       3.06397   0.00034   0.00000   0.00333   0.00270   3.06667
   D139       0.99071   0.00018  -0.00001   0.00375   0.00327   0.99399
   D140      -1.09168  -0.00018   0.00000   0.00793   0.00648  -1.08520
   D141       1.28193   0.00085   0.00006  -0.04287  -0.03274   1.24919
   D142      -1.78545   0.00030   0.00007  -0.03328  -0.02584  -1.81129
   D143      -2.88297   0.00046   0.00003  -0.04558  -0.03541  -2.91837
   D144       0.33284  -0.00010   0.00003  -0.03599  -0.02851   0.30433
   D145      -0.81152   0.00036   0.00002  -0.05190  -0.04075  -0.85227
   D146       2.40429  -0.00019   0.00003  -0.04231  -0.03385   2.37043
   D147      -2.83268   0.00109   0.00011   0.10259   0.08150  -2.75118
   D148       0.23368   0.00149   0.00010   0.09286   0.07450   0.30818
   D149       2.84935   0.00022  -0.00002   0.03057   0.02485   2.87420
   D150      -0.06869   0.00029   0.00000   0.02377   0.01942  -0.04927
   D151      -0.21744  -0.00019  -0.00002   0.04122   0.03255  -0.18489
   D152      -3.13549  -0.00012   0.00000   0.03442   0.02713  -3.10836
   D153       1.68382   0.00186  -0.00009  -0.04684  -0.03669   1.64713
   D154      -2.74485   0.00114  -0.00007  -0.08720  -0.06877  -2.81362
   D155      -0.36520   0.00106  -0.00006  -0.11432  -0.09161  -0.45681
         Item               Value     Threshold  Converged?
 Maximum Force            0.006554     0.000450     NO 
 RMS     Force            0.000868     0.000300     NO 
 Maximum Displacement     0.218253     0.001800     NO 
 RMS     Displacement     0.057903     0.001200     NO 
 Predicted change in Energy=-1.188673D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.131369    0.897616    1.035424
      2          6           0       -4.631492    1.425818   -0.325900
      3          6           0       -4.773865    0.334080   -1.416915
      4          6           0       -3.464983   -0.383109   -1.712350
      5          8           0       -2.533582    0.366056   -2.303110
      6          8           0       -3.281550   -1.597958   -1.404659
      7          6           0       -1.144905    5.086355    1.746305
      8          6           0       -0.804465    4.604919    0.314024
      9          6           0       -0.193237    3.233542    0.278809
     10          6           0       -0.493817    2.093070   -0.447395
     11          7           0        0.898025    2.872527    1.081655
     12          6           0        1.226448    1.567259    0.825554
     13          7           0        0.394295    1.062368   -0.097059
     14          6           0        6.063585    1.067838    1.210027
     15          6           0        5.926805   -0.392792    0.681140
     16          6           0        4.709966   -0.576387   -0.181058
     17          6           0        3.450787   -1.096521    0.101875
     18          7           0        4.617289   -0.109799   -1.499092
     19          6           0        3.347906   -0.331985   -1.965564
     20          7           0        2.607351   -0.921601   -1.008833
     21          1           0       -4.760949    0.073986    1.402116
     22          1           0       -4.151844    1.695665    1.789427
     23          1           0       -3.100064    0.531142    0.960304
     24          1           0       -5.616276    1.896275   -0.195040
     25          1           0       -3.952015    2.205055   -0.697675
     26          1           0       -5.505039   -0.419308   -1.109486
     27          1           0       -5.125476    0.806792   -2.344020
     28          1           0       -1.821752    4.388129    2.245153
     29          1           0       -1.634516    6.065949    1.716399
     30          1           0       -0.251921    5.200765    2.373386
     31          1           0       -1.712504    4.585673   -0.295239
     32          1           0       -0.129289    5.328002   -0.163594
     33          1           0       -1.269353    1.939203   -1.180637
     34          1           0        1.364067    3.480115    1.742867
     35          1           0        2.037657    1.042282    1.299490
     36          1           0        6.126688    1.788046    0.385941
     37          1           0        5.198938    1.334275    1.833506
     38          1           0        6.966733    1.163901    1.817709
     39          1           0        5.850398   -1.077983    1.532718
     40          1           0        6.837230   -0.672673    0.133301
     41          1           0        3.108139   -1.575082    1.005919
     42          1           0        5.369470    0.318640   -2.026626
     43          1           0        3.001299   -0.052129   -2.948184
     44          8           0       -0.356520   -0.695232   -2.673015
     45          1           0       -0.275012   -1.301674   -3.425999
     46          1           0       -1.549342   -0.112902   -2.527377
     47          6           0       -2.386131   -1.620055    3.292101
     48          1           0       -2.636432   -1.223300    2.307496
     49          1           0       -3.124769   -2.378366    3.557307
     50          1           0       -2.483493   -0.807397    4.017262
     51          6           0       -0.944669   -2.197451    3.323461
     52          1           0       -0.707613   -2.540680    4.337758
     53          1           0       -0.223345   -1.413511    3.070111
     54          6           0       -0.724304   -3.386959    2.339686
     55          1           0       -1.380679   -4.213773    2.619883
     56          1           0        0.310113   -3.736784    2.398218
     57          6           0       -0.989912   -2.947598    0.915248
     58          8           0       -0.143133   -2.151406    0.325387
     59          7           0       -2.136782   -3.306240    0.312574
     60          1           0       -2.447590   -2.840872   -0.547196
     61          1           0       -2.795441   -3.900590    0.794429
     62         30           0        0.536230   -0.813172   -0.968267
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1729137      0.1078124      0.0912609
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2957.2848216472 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19701 LenP2D=   74040.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.68D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999988   -0.003170   -0.000230    0.003800 Ang=  -0.57 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48473207     A.U. after   11 cycles
            NFock= 11  Conv=0.86D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19701 LenP2D=   74040.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000382753    0.001445832    0.000427739
      3        6           0.000392765   -0.001155701   -0.002082766
      4        6          -0.004432544   -0.004999311    0.000494315
      5        8           0.005731610    0.005136848    0.000505150
      6        8           0.000116523    0.002338230   -0.001040406
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000079394    0.000366475    0.000474152
      9        6          -0.000533932   -0.000553793    0.000644492
     10        6          -0.001881168    0.000064716   -0.001424218
     11        7           0.002387150   -0.001671940   -0.000006108
     12        6          -0.000505944    0.001825038    0.002272001
     13        7          -0.000132147    0.002297364   -0.000234815
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000174981    0.001728585    0.000848960
     16        6          -0.003695440   -0.002806103    0.002210461
     17        6           0.002955984    0.002663075   -0.001412770
     18        7          -0.000799622    0.000349630   -0.001043142
     19        6          -0.001725913   -0.000742198    0.001190358
     20        7           0.004519164    0.000731910   -0.001375724
     21        1           0.000563519    0.000797890   -0.000800560
     22        1           0.000276219   -0.000166230    0.000043064
     23        1           0.000306979   -0.000298836    0.000151859
     24        1           0.000528844   -0.000071355   -0.000171943
     25        1          -0.000282744    0.000318778    0.000456224
     26        1          -0.000462650   -0.000343902    0.000309313
     27        1           0.000301988   -0.000754396    0.000473724
     28        1          -0.001565363   -0.001463160    0.000931091
     29        1          -0.000016311    0.000060769   -0.000971408
     30        1           0.001408263   -0.000307874    0.000385101
     31        1          -0.000983050    0.000119774   -0.000553012
     32        1           0.000592586    0.000627835   -0.000278490
     33        1          -0.000853630   -0.000058537   -0.000627840
     34        1          -0.000008268   -0.000024113    0.000467470
     35        1           0.000530348   -0.000182719    0.000757290
     36        1           0.000553094    0.000711818   -0.000207388
     37        1           0.001209688   -0.000017222   -0.000386967
     38        1           0.001347263    0.000516461    0.001132297
     39        1           0.000613877   -0.000158221   -0.000057949
     40        1          -0.000337228    0.000006492   -0.000178064
     41        1           0.000103827   -0.000038046   -0.000347276
     42        1          -0.000420750   -0.000588662    0.000244713
     43        1          -0.000043846   -0.000178888    0.000191119
     44        8          -0.001513232    0.004139876    0.003233060
     45        1          -0.000552542   -0.000742563   -0.001586721
     46        1          -0.000353068   -0.005306067   -0.003232670
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000899505    0.000750250   -0.001932196
     49        1          -0.002866298   -0.003762126    0.000373248
     50        1           0.000085624    0.001998967    0.001169166
     51        6          -0.003790127    0.000925488   -0.001650404
     52        1           0.000380121   -0.001012361    0.000103654
     53        1           0.000836818    0.002549892    0.000378412
     54        6           0.000166118    0.000714106   -0.000050042
     55        1          -0.001855431   -0.002818245   -0.000576209
     56        1           0.001375452   -0.000260707    0.001451272
     57        6           0.003336806    0.011083508   -0.012417433
     58        8          -0.008126333   -0.010418278    0.011078703
     59        7           0.010140545   -0.001921630    0.008567643
     60        1          -0.002593220    0.005292727   -0.005591460
     61        1          -0.001873678   -0.001888367    0.001217575
     62       30          -0.002012510   -0.001760907   -0.001829765
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012417433 RMS     0.002590993

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.016054159 RMS     0.001520627
 Search for a local minimum.
 Step number  75 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   69   70   71   65   72
                                                     74   75
 DE= -1.89D-04 DEPred=-1.19D-03 R= 1.59D-01
 Trust test= 1.59D-01 RLast= 4.01D-01 DXMaxT set to 7.50D-01
 ITU=  0  0 -1  0  0  0  0  0  0 -1  1  1  1  1  1  1  1  1  1  1
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  0
 ITU=  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00045   0.00111   0.00220   0.00248   0.00265
     Eigenvalues ---    0.00290   0.00305   0.00354   0.00422   0.00563
     Eigenvalues ---    0.00686   0.00776   0.01068   0.01127   0.01416
     Eigenvalues ---    0.01498   0.01681   0.01876   0.02117   0.02237
     Eigenvalues ---    0.02269   0.02325   0.02358   0.02393   0.02465
     Eigenvalues ---    0.02581   0.02604   0.02734   0.02896   0.03071
     Eigenvalues ---    0.03181   0.03349   0.03446   0.03770   0.03823
     Eigenvalues ---    0.03968   0.04136   0.04460   0.04592   0.04681
     Eigenvalues ---    0.04744   0.04831   0.04923   0.05167   0.05264
     Eigenvalues ---    0.05328   0.05369   0.05407   0.05473   0.05496
     Eigenvalues ---    0.05517   0.05538   0.05605   0.05629   0.05764
     Eigenvalues ---    0.05988   0.06772   0.07600   0.08171   0.08512
     Eigenvalues ---    0.08646   0.08913   0.09190   0.09388   0.09593
     Eigenvalues ---    0.09663   0.10081   0.11547   0.11896   0.12411
     Eigenvalues ---    0.12468   0.12929   0.12978   0.13435   0.13599
     Eigenvalues ---    0.14556   0.14783   0.15069   0.15602   0.15769
     Eigenvalues ---    0.15896   0.15973   0.15979   0.15993   0.16001
     Eigenvalues ---    0.16007   0.16008   0.16019   0.16024   0.16029
     Eigenvalues ---    0.16052   0.16086   0.16118   0.16243   0.16375
     Eigenvalues ---    0.16420   0.16758   0.17111   0.17843   0.18902
     Eigenvalues ---    0.19874   0.20914   0.21437   0.22180   0.22666
     Eigenvalues ---    0.22795   0.23032   0.23068   0.23410   0.23830
     Eigenvalues ---    0.24105   0.24547   0.24837   0.25970   0.27487
     Eigenvalues ---    0.28170   0.28481   0.29048   0.29112   0.29702
     Eigenvalues ---    0.30413   0.30602   0.32315   0.32594   0.33356
     Eigenvalues ---    0.34657   0.35824   0.36843   0.36918   0.37076
     Eigenvalues ---    0.37107   0.37152   0.37210   0.37215   0.37220
     Eigenvalues ---    0.37222   0.37227   0.37229   0.37229   0.37233
     Eigenvalues ---    0.37235   0.37244   0.37253   0.37256   0.37265
     Eigenvalues ---    0.37274   0.37283   0.37302   0.37412   0.37596
     Eigenvalues ---    0.37659   0.38084   0.38627   0.39805   0.42358
     Eigenvalues ---    0.43651   0.44312   0.47142   0.47218   0.47609
     Eigenvalues ---    0.47715   0.47904   0.49329   0.50584   0.51424
     Eigenvalues ---    0.58208   0.58822   0.60047   0.60676   0.61343
     Eigenvalues ---    0.67176   0.69978   0.85791   4.032511000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.48244880D-03 EMin= 4.49140949D-04
 Quartic linear search produced a step of -0.43614.
 Iteration  1 RMS(Cart)=  0.07334003 RMS(Int)=  0.00220724
 Iteration  2 RMS(Cart)=  0.00365992 RMS(Int)=  0.00048350
 New curvilinear step failed, DQL= 1.48D-04 SP=-4.44D-02.
 ITry= 1 IFail=1 DXMaxC= 3.93D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06631951 RMS(Int)=  0.00178969
 Iteration  2 RMS(Cart)=  0.00293450 RMS(Int)=  0.00041649
 New curvilinear step failed, DQL= 1.02D-04 SP=-4.70D-02.
 ITry= 2 IFail=1 DXMaxC= 3.61D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05942341 RMS(Int)=  0.00141934
 Iteration  2 RMS(Cart)=  0.00229206 RMS(Int)=  0.00035675
 New curvilinear step failed, DQL= 6.59D-05 SP=-4.95D-02.
 ITry= 3 IFail=1 DXMaxC= 3.30D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05270046 RMS(Int)=  0.00109867
 Iteration  2 RMS(Cart)=  0.00173335 RMS(Int)=  0.00030414
 New curvilinear step failed, DQL= 3.79D-05 SP=-5.48D-02.
 ITry= 4 IFail=1 DXMaxC= 2.99D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04622600 RMS(Int)=  0.00083162
 Iteration  2 RMS(Cart)=  0.00126056 RMS(Int)=  0.00025841
 New curvilinear step failed, DQL= 1.74D-05 SP=-7.14D-02.
 ITry= 5 IFail=1 DXMaxC= 2.69D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04012145 RMS(Int)=  0.00062398
 Iteration  2 RMS(Cart)=  0.00087409 RMS(Int)=  0.00021917
 New curvilinear step failed, DQL= 7.35D-06 SP=-1.05D-01.
 ITry= 6 IFail=1 DXMaxC= 2.38D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03458216 RMS(Int)=  0.00048307
 Iteration  2 RMS(Cart)=  0.00058698 RMS(Int)=  0.00018586
 New curvilinear step failed, DQL= 2.40D-06 SP=-1.99D-01.
 ITry= 7 IFail=1 DXMaxC= 2.08D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02976606 RMS(Int)=  0.00040564
 Iteration  2 RMS(Cart)=  0.00038947 RMS(Int)=  0.00015780
 New curvilinear step failed, DQL= 4.73D-06 SP=-7.22D-02.
 ITry= 8 IFail=1 DXMaxC= 1.77D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02631356 RMS(Int)=  0.00037256
 Iteration  2 RMS(Cart)=  0.00035577 RMS(Int)=  0.00013424
 New curvilinear step failed, DQL= 7.75D-06 SP=-4.13D-02.
 ITry= 9 IFail=1 DXMaxC= 1.48D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02485458 RMS(Int)=  0.00036725
 Iteration  2 RMS(Cart)=  0.00038673 RMS(Int)=  0.00011473
 New curvilinear step failed, DQL= 8.70D-06 SP=-4.33D-02.
 ITry=10 IFail=1 DXMaxC= 1.18D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01466801 RMS(Int)=  0.01625765 XScale=  5.03813790
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01466901 RMS(Int)=  0.01229024 XScale=  2.53429589
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01467488 RMS(Int)=  0.00836782 XScale=  1.69620500
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01469578 RMS(Int)=  0.00448319 XScale=  1.27351368
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01478642 RMS(Int)=  0.00092105 XScale=  1.01327149
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00130231 RMS(Int)=  0.00045170 XScale=  1.00102392
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00003298 RMS(Int)=  0.00045010 XScale=  1.00083808
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00003336 RMS(Int)=  0.00044878 XScale=  1.00064424
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00003389 RMS(Int)=  0.00044778 XScale=  1.00043952
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00003470 RMS(Int)=  0.00044712 XScale=  1.00021798
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00003641 RMS(Int)=  0.00044686 XScale=  0.99996119
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00000327 RMS(Int)=  0.00044685 XScale=  0.99992229
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00004579 RMS(Int)=  0.00006777 XScale=  5.09072367
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00004570 RMS(Int)=  0.00005198 XScale=  2.54611650
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00004559 RMS(Int)=  0.00003675 XScale=  1.69793098
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00004542 RMS(Int)=  0.00002322 XScale=  1.27384426
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00004514 RMS(Int)=  0.00001634 XScale=  1.01936331
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000177 RMS(Int)=  0.00001633 XScale=  1.01942418
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41436   0.00020   0.00000   0.00000  -0.00002  -8.41438
    Y1        1.14103   0.00005   0.00000   0.00000   0.00002   1.14105
    Z1        1.49732  -0.00163   0.00000   0.00000   0.00002   1.49734
    X7       -2.79384  -0.00098   0.00000   0.00000   0.00001  -2.79383
    Y7        8.99117   0.00008   0.00000   0.00000   0.00000   8.99117
    Z7        3.25693   0.00134   0.00000   0.00000  -0.00002   3.25691
   X14       10.67118   0.00304   0.00000   0.00000  -0.00003  10.67115
   Y14        1.10937   0.00216   0.00000   0.00000   0.00000   1.10937
   Z14        4.16558   0.00118   0.00000   0.00000   0.00001   4.16560
   X47       -5.76912  -0.00673   0.00000   0.00000   0.00003  -5.76908
   Y47       -3.52322   0.00080   0.00000   0.00000  -0.00002  -3.52324
   Z47        6.28753  -0.00077   0.00000   0.00000  -0.00001   6.28752
    R1        2.91675   0.00105   0.00208   0.00290   0.00517   2.92192
    R2        2.07801  -0.00116  -0.00140  -0.00124  -0.00264   2.07537
    R3        2.07511  -0.00012  -0.00009   0.00154   0.00145   2.07655
    R4        2.07314   0.00040   0.00053   0.00119   0.00172   2.07486
    R5        2.92906   0.00264   0.00580   0.00638   0.01212   2.94118
    R6        2.07720  -0.00050  -0.00071   0.00007  -0.00064   2.07656
    R7        2.07622  -0.00010  -0.00014   0.00078   0.00063   2.07685
    R8        2.87512  -0.00101  -0.00187   0.00323   0.00139   2.87652
    R9        2.06726   0.00063   0.00112   0.00130   0.00242   2.06969
   R10        2.07578  -0.00079  -0.00104   0.00137   0.00033   2.07612
   R11        2.51962   0.00435   0.00766  -0.01433  -0.00614   2.51347
   R12        2.39346  -0.00247  -0.00401   0.00286  -0.00121   2.39224
   R13        2.11145  -0.00086  -0.00571   0.01353   0.00817   2.11961
   R14        6.86906  -0.00045   0.03415  -0.12553  -0.09169   6.77737
   R15        2.92701  -0.00176  -0.00169  -0.00477  -0.00649   2.92052
   R16        2.06533   0.00234   0.00326   0.00022   0.00348   2.06882
   R17        2.07028   0.00017   0.00032   0.00137   0.00170   2.07198
   R18        2.07331   0.00126   0.00183   0.00162   0.00345   2.07676
   R19        2.83806  -0.00073   0.00024  -0.00366  -0.00400   2.83407
   R20        2.06673   0.00110   0.00151   0.00131   0.00282   2.06955
   R21        2.07597   0.00090   0.00100   0.00141   0.00241   2.07838
   R22        2.61739  -0.00018   0.00037  -0.00168  -0.00158   2.61581
   R23        2.64949   0.00186   0.00110   0.00256   0.00355   2.65304
   R24        2.65493   0.00057   0.00056  -0.00055  -0.00021   2.65472
   R25        2.03773   0.00103   0.00117   0.00150   0.00266   2.04039
   R26        2.58912  -0.00226  -0.00132  -0.00083  -0.00244   2.58668
   R27        1.91186   0.00030   0.00027   0.00058   0.00085   1.91271
   R28        2.53435   0.00195   0.00155   0.00158   0.00306   2.53741
   R29        2.03378   0.00086   0.00113   0.00089   0.00203   2.03581
   R30        3.91716   0.00118   0.00700  -0.00533   0.00115   3.91831
   R31        2.94693  -0.00109  -0.00352   0.00194  -0.00171   2.94521
   R32        2.07164   0.00070   0.00149   0.00367   0.00516   2.07680
   R33        2.07640  -0.00120  -0.00145  -0.00332  -0.00477   2.07164
   R34        2.06507   0.00180   0.00249   0.00561   0.00810   2.07317
   R35        2.83949   0.00045   0.00050  -0.00117  -0.00083   2.83866
   R36        2.07053  -0.00006   0.00034   0.00034   0.00068   2.07121
   R37        2.07641  -0.00023  -0.00014  -0.00021  -0.00035   2.07606
   R38        2.62945  -0.00380  -0.00434  -0.00343  -0.00821   2.62124
   R39        2.64798   0.00076   0.00337  -0.00093   0.00265   2.65064
   R40        2.65616  -0.00040  -0.00027  -0.00227  -0.00285   2.65331
   R41        2.03856  -0.00031   0.00018   0.00053   0.00071   2.03927
   R42        2.58989  -0.00116  -0.00121   0.00100   0.00002   2.58991
   R43        1.91565  -0.00068  -0.00031  -0.00024  -0.00055   1.91510
   R44        2.54335  -0.00332  -0.00152  -0.00259  -0.00417   2.53918
   R45        2.03880  -0.00021   0.00009   0.00062   0.00070   2.03950
   R46        3.91996   0.00137   0.00447  -0.00537  -0.00115   3.91881
   R47        1.83352   0.00202   0.00309   0.00618   0.00951   1.84303
   R48        2.52343  -0.00300   0.01651  -0.02166  -0.00485   2.51859
   R49        3.64334   0.00111  -0.00297   0.01289   0.00982   3.65316
   R50        2.06103   0.00216   0.00251   0.00177   0.00428   2.06530
   R51        2.06228   0.00465   0.00398   0.00286   0.00685   2.06912
   R52        2.06642   0.00225   0.00284   0.00066   0.00350   2.06992
   R53        2.93497  -0.00354  -0.00836  -0.02584  -0.03426   2.90071
   R54        2.07251   0.00042  -0.00081  -0.00763  -0.00844   2.06407
   R55        2.06928   0.00229   0.00043  -0.00701  -0.00658   2.06270
   R56        2.94658  -0.00005   0.00132  -0.00983  -0.00805   2.93853
   R57        2.06401   0.00315   0.00509   0.00699   0.01208   2.07609
   R58        2.06648   0.00162   0.00152   0.00159   0.00311   2.06960
   R59        2.86130   0.00049   0.00241  -0.00685  -0.00512   2.85619
   R60        2.46310  -0.01605  -0.00885   0.01059   0.00053   2.46363
   R61        2.54037  -0.00719  -0.00165   0.00059  -0.00106   2.53930
   R62        3.74430   0.00108  -0.00667   0.02915   0.02125   3.76556
   R63        1.93858   0.00770   0.01194   0.00930   0.02124   1.95982
   R64        1.90784   0.00291   0.00445   0.00558   0.01003   1.91787
    A1        1.94434  -0.00082  -0.00319  -0.00712  -0.01031   1.93403
    A2        1.92929   0.00043   0.00132   0.00319   0.00451   1.93379
    A3        1.93749   0.00028  -0.00013   0.00178   0.00163   1.93912
    A4        1.88041   0.00024   0.00236   0.00257   0.00493   1.88535
    A5        1.88688   0.00012  -0.00002  -0.00180  -0.00183   1.88505
    A6        1.88317  -0.00024  -0.00021   0.00155   0.00134   1.88451
    A7        1.99274   0.00016   0.00037   0.00075   0.00079   1.99354
    A8        1.90897   0.00022   0.00098  -0.00234  -0.00134   1.90763
    A9        1.91853  -0.00046   0.00052  -0.00135  -0.00066   1.91787
   A10        1.87860  -0.00014  -0.00270   0.00116  -0.00143   1.87717
   A11        1.89461   0.00034   0.00181   0.00307   0.00498   1.89959
   A12        1.86586  -0.00013  -0.00116  -0.00137  -0.00258   1.86327
   A13        1.97108  -0.00122   0.00036   0.00104   0.00152   1.97260
   A14        1.92694   0.00044  -0.00263   0.00265  -0.00027   1.92667
   A15        1.89692   0.00045  -0.00004   0.00307   0.00325   1.90017
   A16        1.88066   0.00037   0.00207  -0.00477  -0.00264   1.87802
   A17        1.89056   0.00016   0.00008   0.00010   0.00005   1.89061
   A18        1.89612  -0.00018   0.00020  -0.00232  -0.00210   1.89401
   A19        2.00659  -0.00056  -0.00479   0.01032   0.00600   2.01259
   A20        2.12888   0.00041   0.00326  -0.00823  -0.00557   2.12331
   A21        2.14767   0.00014   0.00138  -0.00211  -0.00058   2.14708
   A22        2.05265   0.00025   0.00350  -0.00492  -0.00144   2.05121
   A23        1.47718  -0.00013  -0.00622   0.02235   0.01627   1.49344
   A24        1.93865   0.00037   0.00146  -0.00036   0.00110   1.93975
   A25        1.92934  -0.00118  -0.00254  -0.00519  -0.00773   1.92161
   A26        1.96280  -0.00088  -0.00221  -0.00133  -0.00356   1.95924
   A27        1.88276   0.00046   0.00083   0.00358   0.00441   1.88717
   A28        1.88578   0.00032   0.00039   0.00299   0.00338   1.88916
   A29        1.86096   0.00101   0.00225   0.00072   0.00295   1.86391
   A30        1.97682  -0.00208  -0.00319  -0.01219  -0.01661   1.96021
   A31        1.91571   0.00049   0.00009   0.00107   0.00133   1.91704
   A32        1.90978   0.00042   0.00069   0.00293   0.00414   1.91392
   A33        1.88470   0.00081   0.00025   0.00501   0.00562   1.89033
   A34        1.91846   0.00069   0.00209   0.00283   0.00529   1.92375
   A35        1.85424  -0.00022   0.00026   0.00121   0.00129   1.85553
   A36        2.31292  -0.00073  -0.00319  -0.00091  -0.00401   2.30891
   A37        2.13941  -0.00051   0.00173  -0.00252  -0.00109   2.13832
   A38        1.83084   0.00124   0.00143   0.00340   0.00501   1.83585
   A39        1.91362  -0.00189  -0.00201  -0.00418  -0.00640   1.90723
   A40        2.25247   0.00078   0.00094   0.00276   0.00379   2.25626
   A41        2.11709   0.00111   0.00107   0.00140   0.00255   2.11964
   A42        1.90164  -0.00008  -0.00025  -0.00113  -0.00145   1.90019
   A43        2.18725   0.00020   0.00022   0.00121   0.00155   2.18879
   A44        2.19430  -0.00012  -0.00017  -0.00008  -0.00013   2.19417
   A45        1.91613  -0.00056  -0.00050  -0.00245  -0.00303   1.91310
   A46        2.16890  -0.00007  -0.00089   0.00111   0.00026   2.16916
   A47        2.19815   0.00062   0.00139   0.00135   0.00277   2.20092
   A48        1.86251   0.00130   0.00134   0.00439   0.00590   1.86841
   A49        2.21714  -0.00114  -0.00037   0.00194   0.00176   2.21890
   A50        2.19849  -0.00016  -0.00029  -0.00604  -0.00662   2.19187
   A51        1.94490   0.00045   0.00248  -0.00011   0.00237   1.94727
   A52        1.92894   0.00047   0.00287   0.00434   0.00720   1.93615
   A53        1.92135   0.00022   0.00067  -0.00030   0.00037   1.92172
   A54        1.88866  -0.00028  -0.00055   0.00161   0.00104   1.88970
   A55        1.88883  -0.00054  -0.00408  -0.00345  -0.00753   1.88129
   A56        1.88967  -0.00038  -0.00170  -0.00228  -0.00398   1.88569
   A57        1.96068   0.00018   0.00273  -0.00625  -0.00375   1.95693
   A58        1.90525   0.00010   0.00061   0.00293   0.00348   1.90873
   A59        1.91240  -0.00004   0.00143  -0.00004   0.00158   1.91398
   A60        1.88924   0.00023   0.00104   0.00336   0.00450   1.89374
   A61        1.93241  -0.00036  -0.00333   0.00013  -0.00313   1.92928
   A62        1.86084  -0.00013  -0.00276   0.00031  -0.00248   1.85836
   A63        2.29407   0.00188   0.00317  -0.00375  -0.00108   2.29299
   A64        2.15628  -0.00111  -0.00128   0.00267   0.00202   2.15830
   A65        1.82955  -0.00077  -0.00105  -0.00059  -0.00160   1.82795
   A66        1.91328   0.00045   0.00136  -0.00072   0.00065   1.91393
   A67        2.24423  -0.00013  -0.00006  -0.00064  -0.00071   2.24352
   A68        2.12567  -0.00032  -0.00133   0.00141   0.00006   2.12574
   A69        1.90437   0.00028  -0.00006   0.00176   0.00163   1.90601
   A70        2.19093  -0.00018  -0.00131   0.00207   0.00078   2.19171
   A71        2.18786  -0.00009   0.00132  -0.00375  -0.00240   2.18546
   A72        1.91634  -0.00062  -0.00043  -0.00413  -0.00487   1.91147
   A73        2.17183   0.00044   0.00067   0.00148   0.00231   2.17415
   A74        2.19481   0.00018  -0.00016   0.00257   0.00257   2.19738
   A75        1.86092   0.00067   0.00026   0.00345   0.00401   1.86493
   A76        2.20208   0.00007  -0.00875   0.01364   0.00433   2.20641
   A77        2.14169  -0.00073  -0.00379   0.00336   0.00054   2.14222
   A78        2.01778  -0.00155  -0.01107  -0.00366  -0.01470   2.00309
   A79        2.22569   0.00000   0.01394  -0.02546  -0.01111   2.21459
   A80        1.92183   0.00208   0.00646  -0.00151   0.00408   1.92592
   A81        1.10392   0.00082  -0.00917   0.04390   0.03539   1.13931
   A82        3.04877  -0.00172  -0.01034  -0.00837  -0.01888   3.02989
   A83        1.89319  -0.00022  -0.00030  -0.01681  -0.01694   1.87625
   A84        1.88377  -0.00030  -0.00279   0.00318   0.00034   1.88411
   A85        1.94600   0.00105   0.00233   0.02761   0.03000   1.97601
   A86        1.87023   0.00081   0.00067   0.01347   0.01405   1.88428
   A87        1.94437  -0.00105  -0.00158  -0.01789  -0.01943   1.92494
   A88        1.92360  -0.00029   0.00153  -0.00959  -0.00814   1.91546
   A89        1.91307   0.00062  -0.00065   0.01394   0.01352   1.92659
   A90        1.91830  -0.00026   0.00116  -0.02630  -0.02593   1.89237
   A91        1.98453  -0.00109  -0.00022   0.01909   0.01994   2.00448
   A92        1.87093  -0.00018   0.00012  -0.00418  -0.00384   1.86709
   A93        1.89042  -0.00071  -0.00635  -0.01245  -0.01926   1.87116
   A94        1.88292   0.00166   0.00589   0.00869   0.01443   1.89734
   A95        1.90784   0.00019   0.00287   0.01673   0.02111   1.92896
   A96        1.92193  -0.00034  -0.00406  -0.01158  -0.01594   1.90598
   A97        1.92559   0.00053  -0.00179   0.00420   0.00030   1.92589
   A98        1.88869   0.00000   0.00078  -0.00261  -0.00203   1.88666
   A99        1.93433  -0.00085  -0.00190  -0.01309  -0.01485   1.91948
   A100       1.88506   0.00046   0.00409   0.00582   0.01102   1.89608
   A101       2.08177   0.00218   0.00472  -0.00443  -0.00137   2.08040
   A102       2.08748  -0.00179  -0.00227  -0.00191  -0.00340   2.08408
   A103       2.11102  -0.00029  -0.00224   0.00528   0.00378   2.11480
   A104       2.76735  -0.00656   0.03475  -0.08818  -0.05435   2.71300
   A105       2.10969  -0.00045  -0.00684   0.00846   0.00159   2.11128
   A106       2.09402  -0.00008   0.00164  -0.00317  -0.00155   2.09247
   A107       2.05942   0.00017   0.00464  -0.00723  -0.00261   2.05681
   A108       1.69500   0.00076   0.01374  -0.01227   0.00190   1.69690
   A109       1.85936  -0.00063  -0.00762   0.00145  -0.00510   1.85426
   A110       1.88938   0.00049  -0.00992   0.00104  -0.01109   1.87829
   A111       2.03559  -0.00151   0.00897  -0.01363  -0.00464   2.03095
   A112       1.89631  -0.00019   0.00647  -0.01538  -0.00899   1.88732
   A113       2.04863   0.00113  -0.01041   0.03224   0.02290   2.07153
    D1       -0.94883   0.00007   0.01010  -0.02554  -0.01541  -0.96424
    D2        1.15703   0.00016   0.00760  -0.02524  -0.01769   1.13934
    D3       -3.08259  -0.00014   0.00707  -0.02906  -0.02199  -3.10457
    D4       -3.03900   0.00002   0.00836  -0.02623  -0.01782  -3.05682
    D5       -0.93313   0.00011   0.00586  -0.02593  -0.02011  -0.95324
    D6        1.11043  -0.00019   0.00533  -0.02975  -0.02440   1.08603
    D7        1.15503  -0.00014   0.00784  -0.03143  -0.02355   1.13149
    D8       -3.02228  -0.00005   0.00534  -0.03113  -0.02583  -3.04812
    D9       -0.97872  -0.00035   0.00481  -0.03495  -0.03013  -1.00885
   D10       -1.03575   0.00019  -0.00296  -0.01976  -0.02281  -1.05856
   D11        1.07102   0.00014  -0.00193  -0.02328  -0.02536   1.04567
   D12       -3.13409   0.00046  -0.00327  -0.02266  -0.02609   3.12300
   D13        3.12475  -0.00010  -0.00251  -0.01811  -0.02058   3.10416
   D14       -1.05167  -0.00014  -0.00148  -0.02163  -0.02313  -1.07480
   D15        1.02640   0.00017  -0.00281  -0.02101  -0.02387   1.00254
   D16        1.11105  -0.00004  -0.00066  -0.01868  -0.01935   1.09170
   D17       -3.06536  -0.00009   0.00037  -0.02220  -0.02190  -3.08726
   D18       -0.98729   0.00023  -0.00096  -0.02158  -0.02263  -1.00992
   D19       -1.18708   0.00081  -0.00021  -0.00909  -0.00976  -1.19685
   D20        1.94414   0.00005  -0.00860  -0.01116  -0.02017   1.92397
   D21        2.96317   0.00078   0.00143  -0.00976  -0.00855   2.95462
   D22       -0.18880   0.00002  -0.00696  -0.01183  -0.01895  -0.20775
   D23        0.91490   0.00071   0.00003  -0.00451  -0.00467   0.91023
   D24       -2.23706  -0.00005  -0.00836  -0.00657  -0.01508  -2.25214
   D25        3.12699  -0.00062   0.00388  -0.01698  -0.01298   3.11401
   D26       -0.00410   0.00015   0.01234  -0.01485  -0.00238  -0.00649
   D27        2.95967   0.00104   0.00253   0.01641   0.01899   2.97866
   D28       -0.19314   0.00021  -0.00664   0.01425   0.00781  -0.18533
   D29       -1.14215  -0.00091   0.01648  -0.00587   0.01006  -1.13208
   D30        1.02011  -0.00036   0.02406  -0.05816  -0.03471   0.98540
   D31       -1.00072  -0.00009  -0.00148  -0.03633  -0.03773  -1.03846
   D32        1.10711  -0.00010  -0.00323  -0.03737  -0.04073   1.06638
   D33        3.13549   0.00016  -0.00246  -0.03363  -0.03602   3.09947
   D34       -3.09016  -0.00013  -0.00179  -0.03717  -0.03889  -3.12905
   D35       -0.98232  -0.00014  -0.00354  -0.03821  -0.04189  -1.02421
   D36        1.04606   0.00011  -0.00278  -0.03447  -0.03718   1.00888
   D37        1.11526  -0.00003  -0.00148  -0.03366  -0.03508   1.08018
   D38       -3.06009  -0.00004  -0.00323  -0.03471  -0.03808  -3.09817
   D39       -1.03171   0.00022  -0.00246  -0.03096  -0.03337  -1.06508
   D40        2.25150   0.00025   0.00716  -0.00541   0.00132   2.25282
   D41       -0.88363   0.00020   0.01133   0.00203   0.01319  -0.87044
   D42        0.12621   0.00041   0.00892  -0.00239   0.00643   0.13264
   D43       -3.00893   0.00036   0.01309   0.00504   0.01830  -2.99062
   D44       -1.88952  -0.00015   0.00735  -0.00812  -0.00113  -1.89065
   D45        1.25853  -0.00020   0.01152  -0.00069   0.01074   1.26928
   D46       -3.13753  -0.00032   0.00363   0.00565   0.01003  -3.12750
   D47        0.00175   0.00003   0.00648  -0.00547   0.00104   0.00278
   D48       -0.00157  -0.00028   0.00000  -0.00084  -0.00036  -0.00193
   D49        3.13771   0.00007   0.00285  -0.01197  -0.00935   3.12836
   D50       -3.14079  -0.00007  -0.00649  -0.00715  -0.01417   3.12822
   D51        0.00210   0.00023   0.00636  -0.01329  -0.00718  -0.00508
   D52        0.00573  -0.00010  -0.00327  -0.00148  -0.00505   0.00068
   D53       -3.13457   0.00020   0.00958  -0.00761   0.00195  -3.13262
   D54       -0.00319   0.00057   0.00330   0.00288   0.00568   0.00250
   D55       -3.04146   0.00054  -0.00431   0.00024  -0.00508  -3.04654
   D56        3.14051   0.00025   0.00071   0.01299   0.01384  -3.12883
   D57        0.10223   0.00023  -0.00690   0.01035   0.00308   0.10531
   D58       -0.00804   0.00048   0.00553   0.00341   0.00892   0.00088
   D59        3.12855   0.00006   0.00553   0.00433   0.01018   3.13873
   D60        3.13224   0.00018  -0.00738   0.00958   0.00190   3.13414
   D61       -0.01435  -0.00024  -0.00738   0.01050   0.00316  -0.01119
   D62        0.00684  -0.00063  -0.00538  -0.00381  -0.00889  -0.00205
   D63        3.04654  -0.00067   0.00212  -0.00061   0.00228   3.04882
   D64       -3.12965  -0.00020  -0.00537  -0.00474  -0.01017  -3.13981
   D65       -0.08995  -0.00025   0.00213  -0.00154   0.00100  -0.08895
   D66        2.41109  -0.00063   0.02477  -0.04104  -0.01553   2.39556
   D67        0.30713   0.00089   0.01174  -0.02150  -0.00964   0.29750
   D68       -1.91093  -0.00039   0.03452  -0.06249  -0.02747  -1.93840
   D69       -0.60817  -0.00073   0.01569  -0.04487  -0.02900  -0.63717
   D70       -2.71212   0.00080   0.00266  -0.02533  -0.02311  -2.73523
   D71        1.35300  -0.00049   0.02544  -0.06632  -0.04095   1.31205
   D72       -1.02986   0.00007  -0.00247  -0.02250  -0.02503  -1.05489
   D73       -3.12558  -0.00041  -0.00596  -0.02471  -0.03063   3.12698
   D74        1.12575  -0.00030  -0.00379  -0.02673  -0.03052   1.09523
   D75        1.07084   0.00033   0.00046  -0.01761  -0.01721   1.05363
   D76       -1.02488  -0.00015  -0.00304  -0.01982  -0.02281  -1.04768
   D77       -3.05673  -0.00004  -0.00087  -0.02184  -0.02270  -3.07943
   D78       -3.12569   0.00030   0.00060  -0.01789  -0.01735   3.14014
   D79        1.06178  -0.00018  -0.00290  -0.02010  -0.02295   1.03883
   D80       -0.97008  -0.00006  -0.00073  -0.02212  -0.02284  -0.99292
   D81       -1.72862  -0.00019  -0.01558   0.01221  -0.00310  -1.73172
   D82        1.31224  -0.00028   0.00035  -0.01341  -0.01283   1.29941
   D83        0.37636   0.00021  -0.01238   0.01422   0.00192   0.37828
   D84       -2.86596   0.00011   0.00356  -0.01140  -0.00781  -2.87377
   D85        2.41018  -0.00001  -0.01694   0.01664  -0.00019   2.40999
   D86       -0.83214  -0.00010  -0.00100  -0.00898  -0.00992  -0.84206
   D87        3.03248   0.00003   0.01696  -0.03237  -0.01550   3.01698
   D88       -0.11348  -0.00018   0.01242  -0.02046  -0.00805  -0.12153
   D89       -0.02231   0.00016   0.00326  -0.01048  -0.00729  -0.02959
   D90        3.11492  -0.00005  -0.00127   0.00143   0.00016   3.11508
   D91       -3.05062  -0.00005  -0.01409   0.03020   0.01612  -3.03450
   D92        0.09699   0.00008  -0.00919   0.01583   0.00666   0.10365
   D93        0.01292   0.00003  -0.00160   0.01013   0.00854   0.02146
   D94       -3.12266   0.00015   0.00330  -0.00424  -0.00092  -3.12358
   D95        0.02370  -0.00025  -0.00373   0.00713   0.00353   0.02723
   D96       -2.70721  -0.00011   0.02454  -0.04382  -0.01928  -2.72649
   D97       -3.11388  -0.00006   0.00042  -0.00381  -0.00332  -3.11720
   D98        0.43840   0.00009   0.02870  -0.05476  -0.02613   0.41226
   D99        0.00149  -0.00020  -0.00070  -0.00614  -0.00677  -0.00529
   D100       3.12248   0.00013   0.00440  -0.01007  -0.00572   3.11676
   D101       3.13708  -0.00032  -0.00563   0.00822   0.00266   3.13974
   D102      -0.02511   0.00001  -0.00052   0.00429   0.00371  -0.02140
   D103      -0.01522   0.00029   0.00270  -0.00055   0.00205  -0.01317
   D104       2.73329   0.00037  -0.02608   0.05121   0.02489   2.75818
   D105      -3.13588  -0.00004  -0.00249   0.00347   0.00099  -3.13489
   D106      -0.38737   0.00003  -0.03127   0.05522   0.02383  -0.36354
   D107       1.25138   0.00012  -0.02648   0.02659  -0.00096   1.25041
   D108      -3.06752  -0.00067  -0.02372   0.01631  -0.00738  -3.07490
   D109      -0.70412  -0.00067  -0.02337   0.03472   0.01272  -0.69140
   D110      -1.41824  -0.00004   0.00534  -0.03256  -0.02807  -1.44631
   D111       0.54605  -0.00084   0.00810  -0.04284  -0.03449   0.51156
   D112       2.90945  -0.00084   0.00845  -0.02443  -0.01439   2.89506
   D113      -0.78541  -0.00047  -0.00827   0.01858   0.01005  -0.77536
   D114       1.79934   0.00125   0.01407  -0.04779  -0.03366   1.76567
   D115       2.50701   0.00036   0.00366  -0.06581  -0.06219   2.44483
   D116      -0.17185  -0.00064  -0.01816  -0.00315  -0.02190  -0.19375
   D117       2.83181  -0.00035  -0.01949   0.07658   0.05803   2.88985
   D118       0.96323  -0.00018  -0.03563   0.09688   0.06099   1.02421
   D119      -1.33178   0.00055  -0.04430   0.10051   0.05467  -1.27711
   D120      -0.84210   0.00039  -0.00233   0.01307   0.01126  -0.83084
   D121      -2.71069   0.00056  -0.01847   0.03337   0.01421  -2.69648
   D122       1.27749   0.00129  -0.02715   0.03700   0.00790   1.28539
   D123       3.09190   0.00054  -0.00509   0.01454   0.00925   3.10115
   D124       1.03989   0.00054  -0.00554   0.02689   0.02134   1.06123
   D125      -1.07277  -0.00067  -0.01387   0.02176   0.00829  -1.06448
   D126      -1.07348   0.00026  -0.00496  -0.00023  -0.00552  -1.07900
   D127      -3.12549   0.00026  -0.00540   0.01211   0.00657  -3.11892
   D128       1.04504  -0.00095  -0.01373   0.00699  -0.00648   1.03856
   D129       1.00021   0.00042  -0.00414  -0.00103  -0.00541   0.99480
   D130      -1.05180   0.00042  -0.00458   0.01132   0.00668  -1.04512
   D131       3.11873  -0.00079  -0.01291   0.00620  -0.00637   3.11236
   D132      -1.08417   0.00070   0.00447  -0.03478  -0.03077  -1.11494
   D133       3.12633   0.00079   0.00422  -0.03484  -0.03137   3.09496
   D134       1.04714   0.00011   0.00282  -0.03740  -0.03518   1.01196
   D135       1.04692   0.00025  -0.00105  -0.01327  -0.01433   1.03260
   D136      -1.02576   0.00035  -0.00130  -0.01334  -0.01493  -1.04069
   D137      -3.10495  -0.00033  -0.00270  -0.01589  -0.01874  -3.12369
   D138       3.06667   0.00055  -0.00118  -0.02008  -0.02143   3.04524
   D139       0.99399   0.00064  -0.00143  -0.02015  -0.02203   0.97196
   D140      -1.08520  -0.00004  -0.00283  -0.02270  -0.02584  -1.11104
   D141       1.24919   0.00163   0.01428  -0.01654  -0.00417   1.24502
   D142      -1.81129   0.00034   0.01127  -0.00206   0.00838  -1.80291
   D143      -2.91837   0.00167   0.01544  -0.00136   0.01270  -2.90568
   D144       0.30433   0.00038   0.01244   0.01312   0.02525   0.32958
   D145      -0.85227   0.00145   0.01777  -0.00851   0.00830  -0.84397
   D146       2.37043   0.00016   0.01477   0.00597   0.02085   2.39128
   D147      -2.75118  -0.00328  -0.03555  -0.08758  -0.12183  -2.87301
   D148       0.30818  -0.00204  -0.03249  -0.10262  -0.13496   0.17322
   D149       2.87420  -0.00144  -0.01084  -0.01911  -0.03055   2.84365
   D150      -0.04927   0.00047  -0.00847  -0.00776  -0.01684  -0.06611
   D151      -0.18489  -0.00287  -0.01420  -0.00390  -0.01749  -0.20238
   D152      -3.10836  -0.00096  -0.01183   0.00744  -0.00378  -3.11214
   D153       1.64713  -0.00079   0.01600   0.06247   0.07768   1.72480
   D154      -2.81362   0.00021   0.02999   0.04237   0.07136  -2.74226
   D155      -0.45681  -0.00113   0.03996   0.03752   0.07761  -0.37920
         Item               Value     Threshold  Converged?
 Maximum Force            0.016212     0.000450     NO 
 RMS     Force            0.001479     0.000300     NO 
 Maximum Displacement     0.395421     0.001800     NO 
 RMS     Displacement     0.073290     0.001200     NO 
 Predicted change in Energy=-1.139571D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.124538    0.831927    1.069560
      2          6           0       -4.590847    1.431986   -0.277016
      3          6           0       -4.745329    0.388713   -1.421618
      4          6           0       -3.444181   -0.328346   -1.753122
      5          8           0       -2.507396    0.426507   -2.320331
      6          8           0       -3.272038   -1.552482   -1.480333
      7          6           0       -1.166247    5.036206    1.806037
      8          6           0       -0.814380    4.604058    0.364536
      9          6           0       -0.201828    3.236079    0.313733
     10          6           0       -0.493615    2.112273   -0.439929
     11          7           0        0.869701    2.857914    1.138253
     12          6           0        1.193637    1.554617    0.873430
     13          7           0        0.383121    1.074195   -0.083233
     14          6           0        6.069595    1.078168    1.193968
     15          6           0        5.924464   -0.391261    0.695210
     16          6           0        4.712201   -0.577151   -0.172160
     17          6           0        3.450342   -1.078745    0.110982
     18          7           0        4.626445   -0.122317   -1.496250
     19          6           0        3.353041   -0.324569   -1.960861
     20          7           0        2.609745   -0.896866   -0.998855
     21          1           0       -4.795024    0.023026    1.389340
     22          1           0       -4.117227    1.598633    1.856715
     23          1           0       -3.110073    0.419817    0.988548
     24          1           0       -5.565947    1.919506   -0.139115
     25          1           0       -3.889039    2.213153   -0.601199
     26          1           0       -5.482576   -0.373105   -1.146609
     27          1           0       -5.096328    0.903381   -2.326555
     28          1           0       -1.875842    4.340121    2.264801
     29          1           0       -1.622148    6.033353    1.799799
     30          1           0       -0.278363    5.097034    2.450790
     31          1           0       -1.718666    4.599222   -0.253217
     32          1           0       -0.135326    5.341711   -0.087556
     33          1           0       -1.257992    1.971467   -1.189409
     34          1           0        1.321798    3.451978    1.821748
     35          1           0        1.984861    1.013935    1.365577
     36          1           0        6.171517    1.781245    0.355465
     37          1           0        5.199235    1.377393    1.789560
     38          1           0        6.962375    1.176162    1.823978
     39          1           0        5.840593   -1.061400    1.558447
     40          1           0        6.833757   -0.690109    0.155946
     41          1           0        3.100183   -1.544719    1.019162
     42          1           0        5.383087    0.293365   -2.027039
     43          1           0        3.008276   -0.044187   -2.944387
     44          8           0       -0.336956   -0.650240   -2.688308
     45          1           0       -0.275031   -1.279154   -3.431158
     46          1           0       -1.523490   -0.057937   -2.555591
     47          6           0       -2.348632   -1.694181    3.292658
     48          1           0       -2.578350   -1.202923    2.343790
     49          1           0       -3.132864   -2.435471    3.477989
     50          1           0       -2.402715   -0.939924    4.085105
     51          6           0       -0.967929   -2.364716    3.308210
     52          1           0       -0.769565   -2.804502    4.288141
     53          1           0       -0.209659   -1.596909    3.144072
     54          6           0       -0.775791   -3.489426    2.251735
     55          1           0       -1.460895   -4.325084    2.449913
     56          1           0        0.249839   -3.868765    2.311847
     57          6           0       -1.009971   -2.948604    0.859942
     58          8           0       -0.131992   -2.139853    0.335827
     59          7           0       -2.165842   -3.222092    0.231604
     60          1           0       -2.470189   -2.668350   -0.590774
     61          1           0       -2.846763   -3.834403    0.669135
     62         30           0        0.538782   -0.793234   -0.970817
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1725301      0.1079339      0.0914451
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2958.4619325428 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19694 LenP2D=   74044.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999954   -0.009497    0.001392    0.000231 Ang=  -1.10 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48532535     A.U. after   11 cycles
            NFock= 11  Conv=0.89D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19694 LenP2D=   74044.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000307551    0.000044965   -0.000039054
      3        6           0.000251960   -0.000067254   -0.001127920
      4        6          -0.006010851   -0.001944006    0.001548982
      5        8           0.006401654    0.005256435   -0.000675032
      6        8           0.000172367    0.001417280   -0.001004049
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000410682    0.000212832   -0.000107878
      9        6          -0.000002045   -0.000013111   -0.000177961
     10        6          -0.000073580   -0.000358940    0.000159522
     11        7           0.000609219   -0.000784165   -0.000555129
     12        6          -0.000976145    0.001078184   -0.000236526
     13        7           0.000143402   -0.000549750    0.000863556
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000627107    0.001509688    0.000102262
     16        6          -0.001389529   -0.001963317    0.000644142
     17        6          -0.000286099    0.001828389    0.000181965
     18        7           0.000444740    0.001781384   -0.000951893
     19        6          -0.000036603   -0.000876797    0.001615953
     20        7           0.000924387   -0.000889267   -0.001900109
     21        1           0.000198481    0.000212081    0.000377595
     22        1           0.000062457   -0.000599542   -0.000602716
     23        1          -0.000225937    0.000478656   -0.000152233
     24        1           0.000234637   -0.000226303   -0.000176106
     25        1          -0.000240966   -0.000248638   -0.000096302
     26        1          -0.000009185    0.000431883    0.000364636
     27        1           0.000382988   -0.000281769    0.000847798
     28        1          -0.000524775   -0.000546130    0.000579086
     29        1          -0.000233129   -0.000453675    0.000272080
     30        1          -0.000001192   -0.000048192   -0.000038913
     31        1           0.000005328   -0.000012608   -0.000052210
     32        1           0.000049289    0.000007972    0.000203264
     33        1           0.000191321    0.000276680    0.000036622
     34        1          -0.000366415   -0.000179513    0.000055271
     35        1           0.000114075    0.000111301   -0.000099659
     36        1          -0.000248517   -0.000559659    0.000829609
     37        1          -0.000407292   -0.000002044   -0.000012495
     38        1          -0.000528074   -0.000050818   -0.000568622
     39        1           0.000121413    0.000141998   -0.000300503
     40        1           0.000079708    0.000249258    0.000044579
     41        1           0.000130092   -0.000040139   -0.000667210
     42        1          -0.000094435   -0.000425025    0.000364305
     43        1           0.000074637   -0.000340197    0.000471955
     44        8          -0.001868694    0.000831309    0.000294873
     45        1          -0.000863633    0.002332889    0.001624145
     46        1           0.000272117   -0.005274665   -0.002168263
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.001973178    0.000233561   -0.000562071
     49        1          -0.003411613   -0.000267654    0.000925683
     50        1          -0.001313435    0.000710184    0.000333013
     51        6           0.002371095    0.000520013   -0.002548960
     52        1          -0.000866611   -0.000628100    0.003550396
     53        1           0.005280111    0.001582380   -0.000382609
     54        6           0.000470013   -0.003384149   -0.001247697
     55        1           0.000362908    0.001163794    0.000733964
     56        1           0.000290673   -0.000637390    0.000076187
     57        6           0.002941424    0.011040856   -0.010973038
     58        8          -0.007028478   -0.008460696    0.007264842
     59        7           0.006465700   -0.001028411    0.007482977
     60        1          -0.001644607   -0.000293629   -0.002894623
     61        1           0.001577511    0.000643562   -0.000633617
     62       30          -0.002338545   -0.002033732   -0.000678073
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.011040856 RMS     0.002123895

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.014125277 RMS     0.001425370
 Search for a local minimum.
 Step number  76 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   71   65   73   72   74
                                                     75   76
 DE= -5.93D-04 DEPred=-1.14D-03 R= 5.21D-01
 TightC=F SS=  1.41D+00  RLast= 3.76D-01 DXNew= 1.2613D+00 1.1286D+00
 Trust test= 5.21D-01 RLast= 3.76D-01 DXMaxT set to 1.13D+00
 ITU=  1  0  0 -1  0  0  0  0  0  0 -1  1  1  1  1  1  1  1  1  1
 ITU=  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1
 ITU=  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00047   0.00110   0.00247   0.00252   0.00267
     Eigenvalues ---    0.00303   0.00332   0.00347   0.00415   0.00510
     Eigenvalues ---    0.00676   0.00764   0.01108   0.01189   0.01422
     Eigenvalues ---    0.01504   0.01684   0.01897   0.02104   0.02193
     Eigenvalues ---    0.02286   0.02337   0.02355   0.02399   0.02457
     Eigenvalues ---    0.02596   0.02600   0.02732   0.02884   0.03049
     Eigenvalues ---    0.03289   0.03354   0.03485   0.03754   0.03814
     Eigenvalues ---    0.03991   0.04161   0.04455   0.04595   0.04696
     Eigenvalues ---    0.04738   0.04815   0.04974   0.05159   0.05234
     Eigenvalues ---    0.05345   0.05379   0.05412   0.05450   0.05520
     Eigenvalues ---    0.05537   0.05580   0.05593   0.05611   0.05780
     Eigenvalues ---    0.05930   0.06671   0.07703   0.08597   0.08617
     Eigenvalues ---    0.08761   0.08960   0.09221   0.09367   0.09532
     Eigenvalues ---    0.10026   0.10526   0.11749   0.12264   0.12486
     Eigenvalues ---    0.12649   0.12867   0.12939   0.13471   0.13949
     Eigenvalues ---    0.14612   0.15188   0.15305   0.15589   0.15792
     Eigenvalues ---    0.15933   0.15976   0.15993   0.15997   0.16002
     Eigenvalues ---    0.16007   0.16010   0.16020   0.16026   0.16043
     Eigenvalues ---    0.16050   0.16088   0.16131   0.16261   0.16393
     Eigenvalues ---    0.16531   0.16998   0.17443   0.18380   0.19084
     Eigenvalues ---    0.19951   0.21020   0.21436   0.22507   0.22720
     Eigenvalues ---    0.22762   0.22958   0.23433   0.23499   0.23902
     Eigenvalues ---    0.24323   0.24519   0.24835   0.25979   0.27493
     Eigenvalues ---    0.28225   0.28266   0.29070   0.29394   0.29741
     Eigenvalues ---    0.29868   0.30500   0.31384   0.32497   0.33008
     Eigenvalues ---    0.34272   0.35311   0.36869   0.36955   0.37086
     Eigenvalues ---    0.37143   0.37181   0.37209   0.37212   0.37220
     Eigenvalues ---    0.37223   0.37227   0.37229   0.37231   0.37235
     Eigenvalues ---    0.37237   0.37242   0.37252   0.37262   0.37267
     Eigenvalues ---    0.37278   0.37294   0.37301   0.37397   0.37606
     Eigenvalues ---    0.37715   0.38235   0.38666   0.39883   0.42576
     Eigenvalues ---    0.43139   0.43750   0.44636   0.47191   0.47528
     Eigenvalues ---    0.47698   0.47776   0.47933   0.50581   0.51444
     Eigenvalues ---    0.56732   0.58454   0.59976   0.60070   0.61265
     Eigenvalues ---    0.67103   0.73481   0.74282   4.125051000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.16414937D-03 EMin= 4.74221078D-04
 Quartic linear search produced a step of -0.30431.
 Iteration  1 RMS(Cart)=  0.03449890 RMS(Int)=  0.00036669
 Iteration  2 RMS(Cart)=  0.00059303 RMS(Int)=  0.00017799
 Iteration  3 RMS(Cart)=  0.00000008 RMS(Int)=  0.00017799
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438  -0.00010   0.00001   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00052  -0.00001   0.00000   0.00000   1.14105
    Z1        1.49734  -0.00053   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383  -0.00051   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117  -0.00153   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691   0.00052   0.00001   0.00000   0.00000   3.25691
   X14       10.67115  -0.00129   0.00001   0.00000   0.00000  10.67115
   Y14        1.10937   0.00043   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00023   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00485  -0.00001   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00121   0.00001   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00000   0.00000   0.00000   0.00000   6.28752
    R1        2.92192   0.00031  -0.00157   0.00252   0.00081   2.92274
    R2        2.07537  -0.00019   0.00080  -0.00009   0.00081   2.07619
    R3        2.07655  -0.00085  -0.00044  -0.00093  -0.00141   2.07514
    R4        2.07486  -0.00041  -0.00052  -0.00011  -0.00062   2.07424
    R5        2.94118  -0.00070  -0.00369   0.00051  -0.00314   2.93804
    R6        2.07656  -0.00031   0.00019  -0.00053  -0.00033   2.07623
    R7        2.07685  -0.00031  -0.00019   0.00028   0.00009   2.07694
    R8        2.87652  -0.00131  -0.00042  -0.00153  -0.00193   2.87459
    R9        2.06969  -0.00021  -0.00074   0.00046  -0.00028   2.06941
   R10        2.07612  -0.00094  -0.00010  -0.00060  -0.00070   2.07542
   R11        2.51347   0.00445   0.00187  -0.00380  -0.00211   2.51136
   R12        2.39224  -0.00124   0.00037  -0.00022   0.00019   2.39243
   R13        2.11961  -0.00010  -0.00249   0.01085   0.00826   2.12788
   R14        6.77737   0.00019   0.02790  -0.08948  -0.06143   6.71594
   R15        2.92052   0.00050   0.00197   0.00014   0.00210   2.92262
   R16        2.06882   0.00091  -0.00106   0.00374   0.00290   2.07172
   R17        2.07198  -0.00035  -0.00052   0.00011  -0.00061   2.07136
   R18        2.07676  -0.00003  -0.00105   0.00218   0.00114   2.07790
   R19        2.83407   0.00053   0.00122  -0.00056   0.00088   2.83494
   R20        2.06955   0.00003  -0.00086   0.00124   0.00040   2.06995
   R21        2.07838  -0.00003  -0.00073   0.00099   0.00028   2.07867
   R22        2.61581   0.00038   0.00048   0.00023   0.00079   2.61660
   R23        2.65304  -0.00042  -0.00108   0.00088  -0.00013   2.65291
   R24        2.65472   0.00036   0.00007   0.00056   0.00072   2.65543
   R25        2.04039  -0.00019  -0.00081   0.00083   0.00003   2.04042
   R26        2.58668  -0.00100   0.00074  -0.00200  -0.00114   2.58554
   R27        1.91271  -0.00021  -0.00026   0.00017  -0.00009   1.91262
   R28        2.53741  -0.00042  -0.00093   0.00062  -0.00027   2.53714
   R29        2.03581  -0.00004  -0.00062   0.00078   0.00017   2.03598
   R30        3.91831   0.00040  -0.00035   0.00008  -0.00008   3.91823
   R31        2.94521  -0.00098   0.00052   0.00015   0.00077   2.94598
   R32        2.07680  -0.00103  -0.00157  -0.00082  -0.00243   2.07437
   R33        2.07164   0.00034   0.00145  -0.00022   0.00131   2.07295
   R34        2.07317  -0.00077  -0.00247   0.00022  -0.00229   2.07088
   R35        2.83866   0.00070   0.00025   0.00149   0.00180   2.84046
   R36        2.07121  -0.00034  -0.00021  -0.00063  -0.00082   2.07039
   R37        2.07606  -0.00003   0.00011  -0.00024  -0.00011   2.07595
   R38        2.62124  -0.00029   0.00250  -0.00101   0.00162   2.62286
   R39        2.65064   0.00021  -0.00081  -0.00169  -0.00253   2.64810
   R40        2.65331  -0.00025   0.00087  -0.00173  -0.00077   2.65255
   R41        2.03927  -0.00058  -0.00022  -0.00097  -0.00118   2.03810
   R42        2.58991  -0.00018  -0.00001   0.00060   0.00054   2.59045
   R43        1.91510  -0.00039   0.00017  -0.00095  -0.00077   1.91433
   R44        2.53918  -0.00117   0.00127  -0.00344  -0.00215   2.53703
   R45        2.03950  -0.00054  -0.00021  -0.00089  -0.00110   2.03841
   R46        3.91881   0.00065   0.00035   0.00128   0.00173   3.92054
   R47        1.84303  -0.00264  -0.00289   0.00003  -0.00293   1.84010
   R48        2.51859  -0.00277   0.00147  -0.01829  -0.01691   2.50168
   R49        3.65316   0.00079  -0.00299   0.00193  -0.00102   3.65214
   R50        2.06530   0.00044  -0.00130   0.00418   0.00318   2.06848
   R51        2.06912   0.00284  -0.00208   0.00832   0.00585   2.07498
   R52        2.06992   0.00090  -0.00106   0.00455   0.00369   2.07361
   R53        2.90071   0.00632   0.01043   0.01067   0.02101   2.92173
   R54        2.06407   0.00348   0.00257   0.00633   0.00892   2.07298
   R55        2.06270   0.00496   0.00200   0.00980   0.01180   2.07450
   R56        2.93853   0.00169   0.00245   0.00413   0.00642   2.94495
   R57        2.07609  -0.00100  -0.00368   0.00322  -0.00045   2.07564
   R58        2.06960   0.00051  -0.00095   0.00358   0.00264   2.07224
   R59        2.85619   0.00146   0.00156   0.00294   0.00476   2.86094
   R60        2.46363  -0.01413  -0.00016  -0.01773  -0.01749   2.44614
   R61        2.53930  -0.00722   0.00032  -0.00783  -0.00749   2.53181
   R62        3.76556  -0.00042  -0.00647   0.00498  -0.00103   3.76452
   R63        1.95982   0.00259  -0.00646   0.00790   0.00146   1.96128
   R64        1.91787  -0.00176  -0.00305   0.00095  -0.00210   1.91577
    A1        1.93403   0.00071   0.00314   0.00176   0.00488   1.93891
    A2        1.93379  -0.00016  -0.00137   0.00015  -0.00115   1.93264
    A3        1.93912  -0.00040  -0.00050  -0.00056  -0.00102   1.93810
    A4        1.88535  -0.00025  -0.00150  -0.00017  -0.00171   1.88364
    A5        1.88505   0.00003   0.00056  -0.00034   0.00014   1.88519
    A6        1.88451   0.00006  -0.00041  -0.00091  -0.00129   1.88321
    A7        1.99354  -0.00008  -0.00024  -0.00066  -0.00073   1.99280
    A8        1.90763   0.00032   0.00041   0.00015   0.00053   1.90816
    A9        1.91787  -0.00004   0.00020   0.00006   0.00018   1.91805
   A10        1.87717  -0.00014   0.00044  -0.00053  -0.00014   1.87703
   A11        1.89959  -0.00004  -0.00152   0.00147  -0.00009   1.89950
   A12        1.86327  -0.00001   0.00079  -0.00051   0.00030   1.86357
   A13        1.97260  -0.00154  -0.00046  -0.00384  -0.00427   1.96833
   A14        1.92667   0.00000   0.00008  -0.00098  -0.00083   1.92584
   A15        1.90017   0.00040  -0.00099   0.00226   0.00118   1.90135
   A16        1.87802   0.00066   0.00080  -0.00108  -0.00032   1.87770
   A17        1.89061   0.00057  -0.00001   0.00224   0.00224   1.89285
   A18        1.89401  -0.00003   0.00064   0.00162   0.00227   1.89628
   A19        2.01259   0.00076  -0.00183   0.00725   0.00528   2.01788
   A20        2.12331   0.00051   0.00169  -0.00462  -0.00270   2.12061
   A21        2.14708  -0.00128   0.00018  -0.00260  -0.00251   2.14458
   A22        2.05121   0.00107   0.00044  -0.00670  -0.00629   2.04492
   A23        1.49344   0.00003  -0.00495   0.01304   0.00806   1.50151
   A24        1.93975   0.00017  -0.00034  -0.00021  -0.00065   1.93910
   A25        1.92161   0.00046   0.00235  -0.00020   0.00227   1.92388
   A26        1.95924  -0.00018   0.00108  -0.00032   0.00077   1.96002
   A27        1.88717  -0.00030  -0.00134   0.00032  -0.00102   1.88615
   A28        1.88916  -0.00013  -0.00103  -0.00041  -0.00158   1.88758
   A29        1.86391  -0.00004  -0.00090   0.00088   0.00012   1.86403
   A30        1.96021   0.00027   0.00505  -0.00367   0.00192   1.96213
   A31        1.91704   0.00004  -0.00040   0.00123   0.00075   1.91779
   A32        1.91392  -0.00025  -0.00126  -0.00045  -0.00197   1.91195
   A33        1.89033  -0.00022  -0.00171   0.00151  -0.00033   1.88999
   A34        1.92375   0.00007  -0.00161   0.00097  -0.00078   1.92298
   A35        1.85553   0.00009  -0.00039   0.00069   0.00036   1.85590
   A36        2.30891   0.00060   0.00122   0.00201   0.00315   2.31206
   A37        2.13832  -0.00026   0.00033  -0.00283  -0.00234   2.13598
   A38        1.83585  -0.00034  -0.00152   0.00084  -0.00076   1.83509
   A39        1.90723   0.00003   0.00195  -0.00166   0.00038   1.90761
   A40        2.25626  -0.00023  -0.00115   0.00056  -0.00064   2.25562
   A41        2.11964   0.00020  -0.00078   0.00108   0.00027   2.11991
   A42        1.90019   0.00027   0.00044   0.00000   0.00048   1.90067
   A43        2.18879  -0.00018  -0.00047   0.00043  -0.00006   2.18873
   A44        2.19417  -0.00009   0.00004  -0.00041  -0.00040   2.19377
   A45        1.91310   0.00052   0.00092  -0.00015   0.00078   1.91388
   A46        2.16916  -0.00032  -0.00008  -0.00038  -0.00047   2.16869
   A47        2.20092  -0.00020  -0.00084   0.00052  -0.00033   2.20059
   A48        1.86841  -0.00049  -0.00179   0.00096  -0.00088   1.86753
   A49        2.21890   0.00048  -0.00053   0.00665   0.00594   2.22484
   A50        2.19187   0.00000   0.00202  -0.00813  -0.00594   2.18593
   A51        1.94727   0.00012  -0.00072   0.00001  -0.00070   1.94657
   A52        1.93615  -0.00028  -0.00219  -0.00034  -0.00258   1.93357
   A53        1.92172   0.00007  -0.00011   0.00027   0.00015   1.92187
   A54        1.88970   0.00001  -0.00032   0.00003  -0.00029   1.88942
   A55        1.88129  -0.00006   0.00229  -0.00030   0.00207   1.88336
   A56        1.88569   0.00015   0.00121   0.00033   0.00154   1.88722
   A57        1.95693   0.00045   0.00114   0.00024   0.00147   1.95839
   A58        1.90873  -0.00022  -0.00106   0.00019  -0.00084   1.90789
   A59        1.91398  -0.00019  -0.00048  -0.00149  -0.00205   1.91192
   A60        1.89374  -0.00015  -0.00137  -0.00036  -0.00175   1.89199
   A61        1.92928  -0.00001   0.00095   0.00093   0.00186   1.93115
   A62        1.85836   0.00009   0.00076   0.00052   0.00128   1.85964
   A63        2.29299   0.00113   0.00033   0.00022   0.00069   2.29368
   A64        2.15830  -0.00101  -0.00061  -0.00108  -0.00186   2.15644
   A65        1.82795  -0.00013   0.00049  -0.00024   0.00022   1.82818
   A66        1.91393   0.00020  -0.00020   0.00021  -0.00001   1.91392
   A67        2.24352   0.00014   0.00022   0.00004   0.00026   2.24377
   A68        2.12574  -0.00034  -0.00002  -0.00023  -0.00024   2.12549
   A69        1.90601  -0.00049  -0.00050  -0.00033  -0.00081   1.90519
   A70        2.19171  -0.00004  -0.00024   0.00075   0.00051   2.19222
   A71        2.18546   0.00054   0.00073  -0.00041   0.00031   2.18577
   A72        1.91147   0.00065   0.00148  -0.00001   0.00154   1.91302
   A73        2.17415  -0.00024  -0.00070   0.00014  -0.00061   2.17354
   A74        2.19738  -0.00041  -0.00078  -0.00020  -0.00102   2.19637
   A75        1.86493  -0.00022  -0.00122   0.00049  -0.00080   1.86413
   A76        2.20641  -0.00098  -0.00132   0.00785   0.00673   2.21313
   A77        2.14222   0.00102  -0.00016   0.00171   0.00130   2.14352
   A78        2.00309  -0.00060   0.00447  -0.00750  -0.00305   2.00004
   A79        2.21459   0.00007   0.00338  -0.01181  -0.00868   2.20591
   A80        1.92592   0.00185  -0.00124   0.00018  -0.00078   1.92513
   A81        1.13931   0.00098  -0.01077   0.02569   0.01473   1.15405
   A82        3.02989  -0.00022   0.00575  -0.00127   0.00457   3.03446
   A83        1.87625   0.00045   0.00515  -0.00129   0.00392   1.88017
   A84        1.88411   0.00027  -0.00010  -0.00073  -0.00112   1.88299
   A85        1.97601  -0.00348  -0.00913  -0.00278  -0.01203   1.96397
   A86        1.88428  -0.00202  -0.00427   0.00089  -0.00324   1.88104
   A87        1.92494   0.00310   0.00591   0.00395   0.01009   1.93503
   A88        1.91546   0.00161   0.00248   0.00001   0.00243   1.91789
   A89        1.92659  -0.00055  -0.00411   0.00095  -0.00332   1.92326
   A90        1.89237   0.00305   0.00789   0.00357   0.01187   1.90423
   A91        2.00448  -0.00310  -0.00607  -0.00423  -0.01069   1.99379
   A92        1.86709  -0.00060   0.00117  -0.00149  -0.00040   1.86669
   A93        1.87116   0.00198   0.00586  -0.00069   0.00529   1.87645
   A94        1.89734  -0.00070  -0.00439   0.00198  -0.00232   1.89502
   A95        1.92896  -0.00076  -0.00643   0.00114  -0.00579   1.92316
   A96        1.90598   0.00124   0.00485   0.00046   0.00539   1.91137
   A97        1.92589  -0.00184  -0.00009  -0.00573  -0.00503   1.92086
   A98        1.88666  -0.00026   0.00062  -0.00063   0.00006   1.88672
   A99        1.91948   0.00114   0.00452  -0.00045   0.00397   1.92345
   A100       1.89608   0.00054  -0.00335   0.00541   0.00166   1.89774
   A101       2.08040  -0.00104   0.00042  -0.00448  -0.00359   2.07681
   A102       2.08408  -0.00240   0.00103  -0.00423  -0.00344   2.08064
   A103       2.11480   0.00354  -0.00115   0.00940   0.00801   2.12281
   A104       2.71300   0.00170   0.01654  -0.05319  -0.03638   2.67662
   A105       2.11128   0.00278  -0.00048   0.01344   0.01295   2.12424
   A106       2.09247  -0.00141   0.00047  -0.00597  -0.00551   2.08695
   A107       2.05681  -0.00109   0.00079  -0.01056  -0.00977   2.04703
   A108       1.69690   0.00032  -0.00058  -0.00911  -0.00988   1.68702
   A109       1.85426  -0.00184   0.00155   0.00447   0.00559   1.85985
   A110       1.87829   0.00006   0.00337  -0.00279   0.00133   1.87962
   A111       2.03095  -0.00017   0.00141  -0.00972  -0.00823   2.02271
   A112       1.88732  -0.00245   0.00274  -0.01441  -0.01171   1.87561
   A113       2.07153   0.00352  -0.00697   0.02603   0.01872   2.09025
    D1       -0.96424  -0.00008   0.00469  -0.01197  -0.00727  -0.97151
    D2        1.13934  -0.00009   0.00538  -0.01298  -0.00755   1.13179
    D3       -3.10457   0.00006   0.00669  -0.01347  -0.00677  -3.11134
    D4       -3.05682  -0.00014   0.00542  -0.01301  -0.00757  -3.06439
    D5       -0.95324  -0.00015   0.00612  -0.01403  -0.00785  -0.96109
    D6        1.08603   0.00001   0.00743  -0.01452  -0.00707   1.07896
    D7        1.13149   0.00016   0.00717  -0.01160  -0.00451   1.12698
    D8       -3.04812   0.00015   0.00786  -0.01262  -0.00479  -3.05291
    D9       -1.00885   0.00030   0.00917  -0.01311  -0.00401  -1.01286
   D10       -1.05856   0.00035   0.00694   0.00436   0.01133  -1.04723
   D11        1.04567   0.00014   0.00772  -0.00034   0.00744   1.05310
   D12        3.12300   0.00035   0.00794   0.00245   0.01044   3.13344
   D13        3.10416   0.00010   0.00626   0.00498   0.01122   3.11539
   D14       -1.07480  -0.00011   0.00704   0.00028   0.00733  -1.06747
   D15        1.00254   0.00010   0.00726   0.00307   0.01034   1.01287
   D16        1.09170   0.00020   0.00589   0.00510   0.01099   1.10269
   D17       -3.08726   0.00000   0.00666   0.00040   0.00709  -3.08017
   D18       -1.00992   0.00021   0.00689   0.00319   0.01010  -0.99982
   D19       -1.19685   0.00009   0.00297  -0.01376  -0.01064  -1.20749
   D20        1.92397  -0.00030   0.00614  -0.01206  -0.00577   1.91819
   D21        2.95462   0.00061   0.00260  -0.00931  -0.00666   2.94796
   D22       -0.20775   0.00022   0.00577  -0.00761  -0.00179  -0.20953
   D23        0.91023   0.00000   0.00142  -0.01182  -0.01034   0.89988
   D24       -2.25214  -0.00039   0.00459  -0.01012  -0.00547  -2.25762
   D25        3.11401  -0.00072   0.00395   0.00004   0.00398   3.11800
   D26       -0.00649  -0.00034   0.00073  -0.00165  -0.00096  -0.00745
   D27        2.97866   0.00103  -0.00578  -0.00178  -0.00762   2.97104
   D28       -0.18533   0.00063  -0.00238   0.00017  -0.00230  -0.18763
   D29       -1.13208  -0.00135  -0.00306   0.01453   0.01167  -1.12041
   D30        0.98540  -0.00017   0.01056  -0.01845  -0.00766   0.97774
   D31       -1.03846   0.00024   0.01148  -0.00114   0.01039  -1.02807
   D32        1.06638   0.00016   0.01240  -0.00081   0.01176   1.07814
   D33        3.09947   0.00014   0.01096   0.00048   0.01149   3.11096
   D34       -3.12905   0.00020   0.01183  -0.00127   0.01061  -3.11844
   D35       -1.02421   0.00013   0.01275  -0.00094   0.01197  -1.01224
   D36        1.00888   0.00011   0.01131   0.00035   0.01170   1.02058
   D37        1.08018   0.00006   0.01067  -0.00203   0.00843   1.08861
   D38       -3.09817  -0.00002   0.01159  -0.00170   0.00980  -3.08837
   D39       -1.06508  -0.00003   0.01015  -0.00042   0.00953  -1.05555
   D40        2.25282   0.00008  -0.00040   0.00001  -0.00020   2.25262
   D41       -0.87044   0.00008  -0.00402  -0.00146  -0.00539  -0.87583
   D42        0.13264   0.00001  -0.00196  -0.00022  -0.00214   0.13049
   D43       -2.99062   0.00001  -0.00557  -0.00170  -0.00733  -2.99796
   D44       -1.89065  -0.00001   0.00034  -0.00244  -0.00196  -1.89261
   D45        1.26928   0.00000  -0.00327  -0.00391  -0.00715   1.26212
   D46       -3.12750  -0.00007  -0.00305  -0.00124  -0.00458  -3.13208
   D47        0.00278   0.00013  -0.00032  -0.00322  -0.00355  -0.00076
   D48       -0.00193  -0.00008   0.00011   0.00001  -0.00006  -0.00199
   D49        3.12836   0.00013   0.00285  -0.00197   0.00098   3.12933
   D50        3.12822   0.00004   0.00431  -0.00087   0.00364   3.13186
   D51       -0.00508   0.00014   0.00218  -0.00293  -0.00065  -0.00573
   D52        0.00068   0.00003   0.00154  -0.00202  -0.00037   0.00031
   D53       -3.13262   0.00013  -0.00059  -0.00408  -0.00466  -3.13728
   D54        0.00250   0.00009  -0.00173   0.00202   0.00047   0.00297
   D55       -3.04654   0.00024   0.00154   0.00853   0.01049  -3.03606
   D56       -3.12883  -0.00010  -0.00421   0.00382  -0.00046  -3.12929
   D57        0.10531   0.00006  -0.00094   0.01033   0.00955   0.11487
   D58        0.00088   0.00002  -0.00271   0.00339   0.00069   0.00157
   D59        3.13873  -0.00010  -0.00310  -0.00107  -0.00427   3.13446
   D60        3.13414  -0.00008  -0.00058   0.00546   0.00499   3.13914
   D61       -0.01119  -0.00020  -0.00096   0.00100   0.00004  -0.01116
   D62       -0.00205  -0.00007   0.00270  -0.00330  -0.00071  -0.00276
   D63        3.04882  -0.00018  -0.00069  -0.00870  -0.00964   3.03918
   D64       -3.13981   0.00006   0.00309   0.00126   0.00436  -3.13545
   D65       -0.08895  -0.00006  -0.00031  -0.00414  -0.00457  -0.09352
   D66        2.39556   0.00044   0.00472  -0.04589  -0.04142   2.35414
   D67        0.29750   0.00108   0.00293  -0.03297  -0.03015   0.26735
   D68       -1.93840  -0.00207   0.00836  -0.06578  -0.05757  -1.99597
   D69       -0.63717   0.00064   0.00883  -0.03889  -0.03010  -0.66727
   D70       -2.73523   0.00128   0.00703  -0.02597  -0.01883  -2.75407
   D71        1.31205  -0.00187   0.01246  -0.05878  -0.04625   1.26580
   D72       -1.05489  -0.00003   0.00762  -0.00610   0.00159  -1.05330
   D73        3.12698   0.00001   0.00932  -0.00593   0.00341   3.13039
   D74        1.09523   0.00014   0.00929  -0.00581   0.00352   1.09875
   D75        1.05363  -0.00013   0.00524  -0.00628  -0.00102   1.05262
   D76       -1.04768  -0.00009   0.00694  -0.00612   0.00080  -1.04688
   D77       -3.07943   0.00004   0.00691  -0.00600   0.00091  -3.07852
   D78        3.14014  -0.00008   0.00528  -0.00591  -0.00065   3.13949
   D79        1.03883  -0.00004   0.00698  -0.00575   0.00117   1.04000
   D80       -0.99292   0.00009   0.00695  -0.00562   0.00127  -0.99165
   D81       -1.73172   0.00035   0.00094   0.01744   0.01828  -1.71344
   D82        1.29941   0.00015   0.00390   0.00190   0.00572   1.30513
   D83        0.37828   0.00027  -0.00058   0.01758   0.01698   0.39526
   D84       -2.87377   0.00007   0.00238   0.00205   0.00442  -2.86936
   D85        2.40999   0.00029   0.00006   0.01852   0.01854   2.42854
   D86       -0.84206   0.00008   0.00302   0.00298   0.00598  -0.83608
   D87        3.01698  -0.00008   0.00472  -0.00943  -0.00471   3.01228
   D88       -0.12153  -0.00016   0.00245  -0.01311  -0.01067  -0.13219
   D89       -0.02959   0.00015   0.00222   0.00398   0.00622  -0.02337
   D90        3.11508   0.00007  -0.00005   0.00031   0.00026   3.11534
   D91       -3.03450  -0.00018  -0.00491   0.00687   0.00193  -3.03256
   D92        0.10365   0.00011  -0.00203   0.01015   0.00811   0.11175
   D93        0.02146  -0.00025  -0.00260  -0.00513  -0.00773   0.01373
   D94       -3.12358   0.00003   0.00028  -0.00185  -0.00156  -3.12514
   D95        0.02723  -0.00001  -0.00108  -0.00140  -0.00251   0.02472
   D96       -2.72649   0.00021   0.00587  -0.02812  -0.02226  -2.74875
   D97       -3.11720   0.00007   0.00101   0.00198   0.00297  -3.11423
   D98        0.41226   0.00028   0.00795  -0.02473  -0.01677   0.39549
   D99       -0.00529   0.00025   0.00206   0.00449   0.00653   0.00124
   D100       3.11676   0.00002   0.00174   0.00084   0.00260   3.11936
   D101       3.13974  -0.00003  -0.00081   0.00121   0.00038   3.14012
   D102      -0.02140  -0.00026  -0.00113  -0.00243  -0.00354  -0.02494
   D103      -0.01317  -0.00015  -0.00062  -0.00189  -0.00248  -0.01565
   D104       2.75818  -0.00089  -0.00757   0.02531   0.01780   2.77599
   D105      -3.13489   0.00008  -0.00030   0.00180   0.00150  -3.13339
   D106      -0.36354  -0.00066  -0.00725   0.02901   0.02178  -0.34175
   D107       1.25041   0.00000   0.00029   0.02233   0.02306   1.27347
   D108      -3.07490  -0.00202   0.00225   0.01890   0.02111  -3.05379
   D109      -0.69140   0.00046  -0.00387   0.03281   0.02846  -0.66294
   D110      -1.44631   0.00060   0.00854  -0.00839   0.00053  -1.44578
   D111       0.51156  -0.00142   0.01050  -0.01182  -0.00141   0.51015
   D112       2.89506   0.00106   0.00438   0.00209   0.00594   2.90100
   D113      -0.77536   0.00020  -0.00306   0.00738   0.00434  -0.77102
   D114       1.76567   0.00334   0.01024  -0.02979  -0.01947   1.74621
   D115       2.44483   0.00100   0.01892  -0.04961  -0.03066   2.41417
   D116      -0.19375  -0.00118   0.00666  -0.01484  -0.00803  -0.20178
   D117       2.88985   0.00017  -0.01766   0.05879   0.04079   2.93064
   D118       1.02421   0.00098  -0.01856   0.07150   0.05305   1.07726
   D119      -1.27711   0.00110  -0.01664   0.07626   0.06026  -1.21685
   D120      -0.83084   0.00255  -0.00343   0.02100   0.01732  -0.81353
   D121      -2.69648   0.00335  -0.00432   0.03370   0.02957  -2.66690
   D122       1.28539   0.00348  -0.00240   0.03847   0.03678   1.32217
   D123       3.10115  -0.00017  -0.00281   0.00738   0.00446   3.10560
   D124       1.06123  -0.00093  -0.00649   0.00656  -0.00015   1.06108
   D125      -1.06448  -0.00021  -0.00252   0.00418   0.00128  -1.06320
   D126      -1.07900   0.00026   0.00168   0.00665   0.00843  -1.07057
   D127      -3.11892  -0.00050  -0.00200   0.00583   0.00382  -3.11510
   D128       1.03856   0.00021   0.00197   0.00345   0.00525   1.04381
   D129       0.99480   0.00068   0.00165   0.01018   0.01220   1.00700
   D130      -1.04512  -0.00008  -0.00203   0.00935   0.00759  -1.03753
   D131       3.11236   0.00063   0.00194   0.00697   0.00902   3.12137
   D132      -1.11494   0.00094   0.00936   0.00255   0.01220  -1.10274
   D133       3.09496   0.00095   0.00955   0.00234   0.01230   3.10726
   D134       1.01196   0.00064   0.01071  -0.00110   0.00999   1.02195
   D135       1.03260  -0.00036   0.00436   0.00042   0.00474   1.03734
   D136      -1.04069  -0.00035   0.00454   0.00021   0.00485  -1.03584
   D137      -3.12369  -0.00066   0.00570  -0.00323   0.00254  -3.12115
   D138       3.04524  -0.00037   0.00652  -0.00069   0.00586   3.05110
   D139       0.97196  -0.00036   0.00670  -0.00089   0.00597   0.97792
   D140      -1.11104  -0.00068   0.00786  -0.00433   0.00366  -1.10738
   D141       1.24502   0.00168   0.00127  -0.00700  -0.00512   1.23990
   D142      -1.80291   0.00026  -0.00255  -0.01577  -0.01805  -1.82096
   D143      -2.90568   0.00027  -0.00386  -0.00966  -0.01308  -2.91875
   D144       0.32958  -0.00116  -0.00768  -0.01843  -0.02601   0.30357
   D145      -0.84397   0.00093  -0.00252  -0.00748  -0.00971  -0.85368
   D146       2.39128  -0.00049  -0.00635  -0.01625  -0.02264   2.36864
   D147      -2.87301   0.00267   0.03707   0.00178   0.03821  -2.83480
   D148       0.17322   0.00378   0.04107   0.00994   0.05082   0.22404
   D149       2.84365   0.00138   0.00930  -0.00713   0.00240   2.84605
   D150      -0.06611   0.00015   0.00513   0.00989   0.01526  -0.05085
   D151      -0.20238   0.00019   0.00532  -0.01529  -0.01022  -0.21260
   D152      -3.11214  -0.00104   0.00115   0.00173   0.00263  -3.10951
   D153       1.72480   0.00281  -0.02364   0.00588  -0.01744   1.70736
   D154      -2.74226   0.00220  -0.02172  -0.01147  -0.03277  -2.77503
   D155      -0.37920   0.00280  -0.02362  -0.01578  -0.03941  -0.41861
         Item               Value     Threshold  Converged?
 Maximum Force            0.013989     0.000450     NO 
 RMS     Force            0.001418     0.000300     NO 
 Maximum Displacement     0.134447     0.001800     NO 
 RMS     Displacement     0.034729     0.001200     NO 
 Predicted change in Energy=-7.722619D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.122333    0.846027    1.054857
      2          6           0       -4.598579    1.442012   -0.290544
      3          6           0       -4.749402    0.397260   -1.432025
      4          6           0       -3.445394   -0.317589   -1.752177
      5          8           0       -2.507435    0.428153   -2.326834
      6          8           0       -3.273357   -1.539078   -1.467273
      7          6           0       -1.159496    5.043994    1.808847
      8          6           0       -0.785526    4.608568    0.372715
      9          6           0       -0.199013    3.228520    0.327659
     10          6           0       -0.494480    2.111528   -0.435406
     11          7           0        0.851942    2.830386    1.168968
     12          6           0        1.160083    1.523679    0.905214
     13          7           0        0.360144    1.058498   -0.067549
     14          6           0        6.072039    1.080298    1.182657
     15          6           0        5.935229   -0.378763    0.650931
     16          6           0        4.711130   -0.560042   -0.202327
     17          6           0        3.453080   -1.066740    0.092624
     18          7           0        4.604051   -0.081157   -1.514915
     19          6           0        3.325137   -0.283807   -1.964830
     20          7           0        2.596742   -0.871496   -1.002294
     21          1           0       -4.786993    0.036281    1.385940
     22          1           0       -4.110625    1.615324    1.838377
     23          1           0       -3.107191    0.437712    0.967762
     24          1           0       -5.576689    1.922200   -0.149663
     25          1           0       -3.903679    2.227880   -0.618383
     26          1           0       -5.485358   -0.365068   -1.155565
     27          1           0       -5.097407    0.908593   -2.339557
     28          1           0       -1.885536    4.353724    2.254130
     29          1           0       -1.605214    6.045332    1.797360
     30          1           0       -0.283269    5.093702    2.471289
     31          1           0       -1.675855    4.624660   -0.265164
     32          1           0       -0.081517    5.334370   -0.060349
     33          1           0       -1.247260    1.985788   -1.199187
     34          1           0        1.303790    3.415772    1.860005
     35          1           0        1.936827    0.970601    1.406762
     36          1           0        6.150967    1.803041    0.360232
     37          1           0        5.205896    1.353185    1.797999
     38          1           0        6.972257    1.173363    1.800611
     39          1           0        5.870837   -1.069064    1.499273
     40          1           0        6.840692   -0.652839    0.092522
     41          1           0        3.117670   -1.548877    0.997188
     42          1           0        5.351196    0.345070   -2.049997
     43          1           0        2.965490    0.010571   -2.938250
     44          8           0       -0.349826   -0.669120   -2.680962
     45          1           0       -0.302824   -1.317792   -3.405659
     46          1           0       -1.522944   -0.068964   -2.553952
     47          6           0       -2.349803   -1.690952    3.268250
     48          1           0       -2.562802   -1.223016    2.301913
     49          1           0       -3.138949   -2.429070    3.463447
     50          1           0       -2.418451   -0.914874    4.040952
     51          6           0       -0.953405   -2.353319    3.310691
     52          1           0       -0.765364   -2.777142    4.304857
     53          1           0       -0.186685   -1.586579    3.139330
     54          6           0       -0.755108   -3.495248    2.268921
     55          1           0       -1.450126   -4.320610    2.474279
     56          1           0        0.267391   -3.884591    2.342388
     57          6           0       -0.973584   -2.963914    0.868213
     58          8           0       -0.093067   -2.165470    0.355621
     59          7           0       -2.114145   -3.255702    0.228697
     60          1           0       -2.424858   -2.720250   -0.604316
     61          1           0       -2.794717   -3.862890    0.671305
     62         30           0        0.523539   -0.804806   -0.962275
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1723681      0.1082152      0.0915838
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2959.4712056739 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19702 LenP2D=   74072.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.68D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000545   -0.001020   -0.000815 Ang=  -0.16 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48619293     A.U. after   11 cycles
            NFock= 11  Conv=0.53D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19702 LenP2D=   74072.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000045023    0.000263180    0.000551116
      3        6           0.000547856   -0.000008594   -0.000940402
      4        6          -0.006598025   -0.003682364    0.001095536
      5        8           0.007357643    0.006078290   -0.000872776
      6        8           0.001043847   -0.001032428    0.000782178
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000152401    0.000374191   -0.000020631
      9        6           0.000225457    0.000041723   -0.000096138
     10        6          -0.000252449   -0.000066927    0.000031639
     11        7           0.000693015   -0.000609508   -0.000410293
     12        6          -0.000413525    0.000717758   -0.000055762
     13        7          -0.000468330   -0.000151712    0.000743413
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000305970    0.001440341    0.000085072
     16        6          -0.001560752   -0.000919863    0.001993782
     17        6           0.000607642    0.001397288    0.000189490
     18        7          -0.000140678    0.000957751   -0.001701230
     19        6           0.000338082    0.000203310    0.000758182
     20        7           0.001052700   -0.001661124   -0.001492846
     21        1           0.000328630    0.000373504   -0.000176683
     22        1          -0.000006356   -0.000149428   -0.000234593
     23        1          -0.000057118    0.000245708   -0.000096943
     24        1           0.000176632   -0.000029394   -0.000049537
     25        1          -0.000208923   -0.000254937    0.000082742
     26        1          -0.000060966    0.000389354    0.000200987
     27        1           0.000296001   -0.000275519    0.000675867
     28        1           0.000097411    0.000032481    0.000176110
     29        1          -0.000167910   -0.000263630    0.000011064
     30        1          -0.000147404   -0.000107056   -0.000411977
     31        1           0.000052383    0.000044079    0.000134709
     32        1          -0.000024783   -0.000073317    0.000076247
     33        1           0.000096866    0.000088426    0.000112888
     34        1          -0.000466561   -0.000154507    0.000169554
     35        1          -0.000033680    0.000123315   -0.000041541
     36        1           0.000022186   -0.000035669    0.000262577
     37        1           0.000086241    0.000013334   -0.000073195
     38        1          -0.000003865    0.000048404   -0.000079823
     39        1           0.000271543   -0.000050492   -0.000025590
     40        1          -0.000069842    0.000004527   -0.000108746
     41        1          -0.000028660   -0.000162254   -0.000263673
     42        1           0.000166036   -0.000324461    0.000176750
     43        1           0.000023736   -0.000298583    0.000008866
     44        8          -0.001678413    0.001177357    0.001703343
     45        1          -0.000495618    0.001423607    0.000135798
     46        1          -0.000580035   -0.004357485   -0.002421343
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.001144651   -0.000091987    0.000406067
     49        1          -0.000788178    0.000243056    0.000513317
     50        1          -0.000701529   -0.000264955   -0.000385456
     51        6           0.000158517    0.001370920   -0.001218610
     52        1          -0.000771717    0.000227974    0.000491296
     53        1           0.001107188   -0.000287763   -0.000076197
     54        6           0.000062883   -0.002058406    0.000058330
     55        1           0.000468786    0.000850282    0.000336565
     56        1          -0.000469282    0.000081879   -0.000128482
     57        6           0.001524363    0.005383876   -0.004661556
     58        8          -0.001175164   -0.002557931    0.003291866
     59        7           0.000990701   -0.000506564    0.001639733
     60        1          -0.000744639    0.000599378   -0.000439929
     61        1           0.000674954    0.000003721   -0.000531042
     62       30          -0.001101809   -0.001310126   -0.000386741
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007357643 RMS     0.001294834

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006665013 RMS     0.000695024
 Search for a local minimum.
 Step number  77 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   75   76   77
 DE= -8.68D-04 DEPred=-7.72D-04 R= 1.12D+00
 TightC=F SS=  1.41D+00  RLast= 2.21D-01 DXNew= 1.8981D+00 6.6392D-01
 Trust test= 1.12D+00 RLast= 2.21D-01 DXMaxT set to 1.13D+00
 ITU=  1  1  0  0 -1  0  0  0  0  0  0 -1  1  1  1  1  1  1  1  1
 ITU=  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1
 ITU=  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00048   0.00110   0.00248   0.00251   0.00268
     Eigenvalues ---    0.00308   0.00333   0.00351   0.00398   0.00533
     Eigenvalues ---    0.00680   0.00768   0.01107   0.01187   0.01410
     Eigenvalues ---    0.01543   0.01685   0.01898   0.02106   0.02197
     Eigenvalues ---    0.02294   0.02325   0.02349   0.02401   0.02456
     Eigenvalues ---    0.02594   0.02601   0.02731   0.02876   0.03066
     Eigenvalues ---    0.03153   0.03353   0.03475   0.03769   0.03822
     Eigenvalues ---    0.03998   0.04150   0.04423   0.04549   0.04695
     Eigenvalues ---    0.04740   0.04784   0.05006   0.05061   0.05208
     Eigenvalues ---    0.05344   0.05377   0.05412   0.05462   0.05486
     Eigenvalues ---    0.05505   0.05565   0.05593   0.05613   0.05739
     Eigenvalues ---    0.05864   0.06684   0.07750   0.08543   0.08584
     Eigenvalues ---    0.08697   0.08893   0.09138   0.09369   0.09540
     Eigenvalues ---    0.09974   0.10446   0.11732   0.12299   0.12471
     Eigenvalues ---    0.12541   0.12878   0.12933   0.13454   0.13958
     Eigenvalues ---    0.14586   0.15087   0.15373   0.15532   0.15790
     Eigenvalues ---    0.15933   0.15977   0.15989   0.15999   0.16000
     Eigenvalues ---    0.16008   0.16010   0.16015   0.16021   0.16039
     Eigenvalues ---    0.16048   0.16072   0.16128   0.16203   0.16406
     Eigenvalues ---    0.16517   0.16972   0.17464   0.18007   0.18989
     Eigenvalues ---    0.19897   0.21026   0.21436   0.22449   0.22653
     Eigenvalues ---    0.22768   0.22931   0.23437   0.23629   0.23860
     Eigenvalues ---    0.24356   0.24562   0.24915   0.25539   0.27161
     Eigenvalues ---    0.27991   0.28262   0.29086   0.29365   0.29684
     Eigenvalues ---    0.29930   0.30539   0.31749   0.32434   0.32992
     Eigenvalues ---    0.34111   0.35703   0.36816   0.36924   0.37101
     Eigenvalues ---    0.37149   0.37188   0.37202   0.37213   0.37219
     Eigenvalues ---    0.37222   0.37223   0.37229   0.37230   0.37233
     Eigenvalues ---    0.37239   0.37250   0.37251   0.37263   0.37266
     Eigenvalues ---    0.37277   0.37297   0.37306   0.37313   0.37615
     Eigenvalues ---    0.37680   0.38153   0.38770   0.39808   0.42632
     Eigenvalues ---    0.43222   0.43761   0.44385   0.47088   0.47491
     Eigenvalues ---    0.47706   0.47767   0.47930   0.50573   0.50884
     Eigenvalues ---    0.54113   0.58393   0.59277   0.60078   0.61067
     Eigenvalues ---    0.62538   0.67382   0.83487   4.111581000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-6.74215551D-04 EMin= 4.81907321D-04
 Quartic linear search produced a step of  0.22301.
 Iteration  1 RMS(Cart)=  0.02335428 RMS(Int)=  0.00045489
 Iteration  2 RMS(Cart)=  0.00051975 RMS(Int)=  0.00002560
 Iteration  3 RMS(Cart)=  0.00000043 RMS(Int)=  0.00002560
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438   0.00026   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00019   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00011   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383  -0.00001   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117  -0.00036   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691  -0.00009   0.00000   0.00000   0.00000   3.25691
   X14       10.67115   0.00036   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00124   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00034   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00021   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00138   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752  -0.00087   0.00000   0.00000   0.00000   6.28752
    R1        2.92274  -0.00067   0.00018   0.00025   0.00046   2.92320
    R2        2.07619  -0.00053   0.00018  -0.00163  -0.00148   2.07471
    R3        2.07514  -0.00027  -0.00032  -0.00053  -0.00084   2.07430
    R4        2.07424  -0.00016  -0.00014  -0.00030  -0.00042   2.07382
    R5        2.93804   0.00015  -0.00070   0.00246   0.00176   2.93980
    R6        2.07623  -0.00017  -0.00007  -0.00055  -0.00062   2.07561
    R7        2.07694  -0.00034   0.00002  -0.00086  -0.00084   2.07610
    R8        2.87459  -0.00044  -0.00043  -0.00191  -0.00233   2.87225
    R9        2.06941  -0.00018  -0.00006  -0.00020  -0.00026   2.06915
   R10        2.07542  -0.00077  -0.00016  -0.00255  -0.00270   2.07272
   R11        2.51136   0.00667  -0.00047   0.00753   0.00711   2.51847
   R12        2.39243   0.00095   0.00004   0.00068   0.00073   2.39316
   R13        2.12788  -0.00096   0.00184   0.00325   0.00511   2.13299
   R14        6.71594  -0.00020  -0.01370  -0.05307  -0.06679   6.64916
   R15        2.92262  -0.00004   0.00047  -0.00010   0.00039   2.92301
   R16        2.07172  -0.00003   0.00065   0.00006   0.00069   2.07241
   R17        2.07136  -0.00018  -0.00014  -0.00049  -0.00063   2.07073
   R18        2.07790  -0.00040   0.00025  -0.00114  -0.00087   2.07703
   R19        2.83494   0.00034   0.00020   0.00083   0.00103   2.83597
   R20        2.06995  -0.00013   0.00009  -0.00016  -0.00007   2.06988
   R21        2.07867  -0.00009   0.00006  -0.00024  -0.00017   2.07849
   R22        2.61660   0.00009   0.00018   0.00005   0.00022   2.61682
   R23        2.65291  -0.00011  -0.00003  -0.00019  -0.00021   2.65270
   R24        2.65543   0.00021   0.00016   0.00019   0.00034   2.65578
   R25        2.04042  -0.00016   0.00001  -0.00004  -0.00003   2.04039
   R26        2.58554  -0.00062  -0.00025  -0.00160  -0.00184   2.58370
   R27        1.91262  -0.00015  -0.00002  -0.00027  -0.00029   1.91233
   R28        2.53714  -0.00011  -0.00006  -0.00009  -0.00015   2.53699
   R29        2.03598  -0.00011   0.00004  -0.00015  -0.00012   2.03586
   R30        3.91823   0.00058  -0.00002   0.00644   0.00642   3.92465
   R31        2.94598  -0.00124   0.00017  -0.00440  -0.00426   2.94172
   R32        2.07437  -0.00022  -0.00054   0.00034  -0.00018   2.07419
   R33        2.07295  -0.00010   0.00029  -0.00112  -0.00082   2.07213
   R34        2.07088  -0.00005  -0.00051   0.00126   0.00074   2.07163
   R35        2.84046   0.00002   0.00040   0.00042   0.00083   2.84129
   R36        2.07039  -0.00004  -0.00018   0.00010  -0.00008   2.07031
   R37        2.07595  -0.00002  -0.00002  -0.00009  -0.00011   2.07584
   R38        2.62286  -0.00104   0.00036  -0.00299  -0.00264   2.62022
   R39        2.64810   0.00134  -0.00057   0.00312   0.00256   2.65066
   R40        2.65255   0.00005  -0.00017  -0.00010  -0.00027   2.65228
   R41        2.03810  -0.00014  -0.00026  -0.00018  -0.00044   2.03765
   R42        2.59045  -0.00039   0.00012  -0.00051  -0.00038   2.59007
   R43        1.91433  -0.00007  -0.00017  -0.00026  -0.00043   1.91390
   R44        2.53703  -0.00027  -0.00048  -0.00145  -0.00192   2.53511
   R45        2.03841  -0.00008  -0.00024  -0.00021  -0.00045   2.03796
   R46        3.92054   0.00067   0.00039   0.00657   0.00696   3.92750
   R47        1.84010  -0.00096  -0.00065  -0.00070  -0.00134   1.83876
   R48        2.50168  -0.00252  -0.00377  -0.01142  -0.01517   2.48650
   R49        3.65214  -0.00022  -0.00023  -0.00120  -0.00143   3.65071
   R50        2.06848  -0.00049   0.00071  -0.00137  -0.00070   2.06778
   R51        2.07498   0.00050   0.00131   0.00154   0.00290   2.07787
   R52        2.07361  -0.00036   0.00082  -0.00074   0.00008   2.07368
   R53        2.92173  -0.00041   0.00469  -0.00717  -0.00249   2.91923
   R54        2.07298   0.00035   0.00199  -0.00101   0.00098   2.07396
   R55        2.07450   0.00063   0.00263  -0.00025   0.00238   2.07688
   R56        2.94495   0.00024   0.00143   0.00069   0.00213   2.94708
   R57        2.07564  -0.00089  -0.00010  -0.00193  -0.00203   2.07361
   R58        2.07224  -0.00048   0.00059  -0.00184  -0.00126   2.07098
   R59        2.86094   0.00123   0.00106   0.00120   0.00222   2.86316
   R60        2.44614  -0.00529  -0.00390  -0.01260  -0.01655   2.42959
   R61        2.53181  -0.00113  -0.00167  -0.00390  -0.00557   2.52624
   R62        3.76452  -0.00146  -0.00023  -0.00785  -0.00813   3.75639
   R63        1.96128   0.00080   0.00032   0.00466   0.00499   1.96627
   R64        1.91577  -0.00070  -0.00047  -0.00161  -0.00208   1.91370
    A1        1.93891   0.00001   0.00109  -0.00030   0.00079   1.93971
    A2        1.93264  -0.00009  -0.00026  -0.00017  -0.00043   1.93221
    A3        1.93810  -0.00018  -0.00023  -0.00076  -0.00101   1.93709
    A4        1.88364   0.00006  -0.00038   0.00098   0.00061   1.88425
    A5        1.88519   0.00014   0.00003   0.00081   0.00086   1.88605
    A6        1.88321   0.00007  -0.00029  -0.00050  -0.00080   1.88241
    A7        1.99280   0.00013  -0.00016  -0.00082  -0.00102   1.99179
    A8        1.90816   0.00008   0.00012   0.00105   0.00116   1.90932
    A9        1.91805  -0.00013   0.00004   0.00066   0.00072   1.91878
   A10        1.87703  -0.00009  -0.00003  -0.00141  -0.00144   1.87559
   A11        1.89950  -0.00001  -0.00002   0.00146   0.00145   1.90095
   A12        1.86357   0.00001   0.00007  -0.00100  -0.00093   1.86264
   A13        1.96833   0.00020  -0.00095  -0.00064  -0.00156   1.96677
   A14        1.92584  -0.00021  -0.00018  -0.00389  -0.00411   1.92173
   A15        1.90135  -0.00019   0.00026   0.00051   0.00079   1.90214
   A16        1.87770   0.00018  -0.00007   0.00274   0.00266   1.88036
   A17        1.89285  -0.00010   0.00050   0.00058   0.00106   1.89391
   A18        1.89628   0.00011   0.00051   0.00082   0.00133   1.89761
   A19        2.01788  -0.00098   0.00118  -0.00128  -0.00006   2.01782
   A20        2.12061   0.00135  -0.00060   0.00191   0.00126   2.12187
   A21        2.14458  -0.00037  -0.00056  -0.00079  -0.00140   2.14318
   A22        2.04492  -0.00043  -0.00140  -0.00954  -0.01105   2.03386
   A23        1.50151  -0.00046   0.00180   0.00474   0.00650   1.50801
   A24        1.93910   0.00024  -0.00015   0.00142   0.00127   1.94037
   A25        1.92388   0.00011   0.00051   0.00110   0.00160   1.92548
   A26        1.96002  -0.00036   0.00017  -0.00207  -0.00191   1.95811
   A27        1.88615  -0.00014  -0.00023  -0.00063  -0.00085   1.88530
   A28        1.88758  -0.00001  -0.00035  -0.00042  -0.00077   1.88681
   A29        1.86403   0.00016   0.00003   0.00058   0.00061   1.86464
   A30        1.96213   0.00006   0.00043  -0.00181  -0.00138   1.96074
   A31        1.91779  -0.00005   0.00017   0.00009   0.00025   1.91804
   A32        1.91195  -0.00005  -0.00044   0.00085   0.00041   1.91236
   A33        1.88999  -0.00006  -0.00007  -0.00040  -0.00047   1.88952
   A34        1.92298   0.00005  -0.00017   0.00196   0.00178   1.92476
   A35        1.85590   0.00004   0.00008  -0.00063  -0.00055   1.85535
   A36        2.31206   0.00006   0.00070  -0.00006   0.00063   2.31269
   A37        2.13598   0.00013  -0.00052   0.00038  -0.00014   2.13584
   A38        1.83509  -0.00019  -0.00017  -0.00039  -0.00056   1.83453
   A39        1.90761   0.00004   0.00008   0.00014   0.00024   1.90785
   A40        2.25562  -0.00008  -0.00014  -0.00006  -0.00021   2.25541
   A41        2.11991   0.00005   0.00006  -0.00011  -0.00005   2.11986
   A42        1.90067   0.00017   0.00011   0.00030   0.00041   1.90108
   A43        2.18873  -0.00015  -0.00001  -0.00060  -0.00063   2.18810
   A44        2.19377  -0.00001  -0.00009   0.00026   0.00015   2.19392
   A45        1.91388   0.00024   0.00017   0.00056   0.00074   1.91461
   A46        2.16869  -0.00020  -0.00011  -0.00093  -0.00104   2.16765
   A47        2.20059  -0.00004  -0.00007   0.00040   0.00032   2.20091
   A48        1.86753  -0.00026  -0.00020  -0.00062  -0.00082   1.86671
   A49        2.22484  -0.00004   0.00133   0.00254   0.00384   2.22868
   A50        2.18593   0.00030  -0.00132  -0.00191  -0.00321   2.18272
   A51        1.94657   0.00017  -0.00016   0.00211   0.00195   1.94851
   A52        1.93357   0.00002  -0.00058   0.00201   0.00144   1.93500
   A53        1.92187   0.00001   0.00003   0.00049   0.00054   1.92241
   A54        1.88942  -0.00009  -0.00006  -0.00065  -0.00073   1.88869
   A55        1.88336  -0.00013   0.00046  -0.00330  -0.00284   1.88052
   A56        1.88722  -0.00001   0.00034  -0.00091  -0.00056   1.88666
   A57        1.95839   0.00000   0.00033   0.00214   0.00250   1.96089
   A58        1.90789  -0.00015  -0.00019   0.00087   0.00067   1.90856
   A59        1.91192   0.00019  -0.00046   0.00056   0.00010   1.91202
   A60        1.89199   0.00016  -0.00039   0.00124   0.00084   1.89283
   A61        1.93115  -0.00015   0.00042  -0.00274  -0.00233   1.92881
   A62        1.85964  -0.00006   0.00029  -0.00225  -0.00196   1.85768
   A63        2.29368   0.00074   0.00015   0.00433   0.00445   2.29813
   A64        2.15644  -0.00067  -0.00042  -0.00363  -0.00403   2.15241
   A65        1.82818  -0.00007   0.00005  -0.00008  -0.00004   1.82814
   A66        1.91392   0.00010   0.00000   0.00060   0.00062   1.91454
   A67        2.24377   0.00013   0.00006   0.00100   0.00104   2.24481
   A68        2.12549  -0.00023  -0.00005  -0.00161  -0.00169   2.12381
   A69        1.90519  -0.00023  -0.00018  -0.00120  -0.00138   1.90381
   A70        2.19222  -0.00014   0.00011  -0.00073  -0.00063   2.19158
   A71        2.18577   0.00037   0.00007   0.00192   0.00197   2.18774
   A72        1.91302  -0.00003   0.00034   0.00051   0.00086   1.91388
   A73        2.17354   0.00008  -0.00014   0.00003  -0.00011   2.17343
   A74        2.19637  -0.00005  -0.00023  -0.00043  -0.00066   2.19570
   A75        1.86413   0.00023  -0.00018   0.00017  -0.00002   1.86411
   A76        2.21313  -0.00116   0.00150  -0.00601  -0.00454   2.20859
   A77        2.14352   0.00077   0.00029   0.00304   0.00333   2.14686
   A78        2.00004  -0.00069  -0.00068  -0.01362  -0.01434   1.98570
   A79        2.20591  -0.00010  -0.00193   0.00362   0.00171   2.20762
   A80        1.92513   0.00120  -0.00018   0.01157   0.01133   1.93646
   A81        1.15405   0.00060   0.00329   0.00736   0.01066   1.16471
   A82        3.03446  -0.00077   0.00102  -0.01276  -0.01181   3.02265
   A83        1.88017   0.00053   0.00087   0.00066   0.00154   1.88171
   A84        1.88299   0.00008  -0.00025  -0.00180  -0.00202   1.88097
   A85        1.96397  -0.00175  -0.00268  -0.00446  -0.00710   1.95687
   A86        1.88104  -0.00095  -0.00072  -0.00318  -0.00396   1.87708
   A87        1.93503   0.00101   0.00225   0.00337   0.00559   1.94062
   A88        1.91789   0.00106   0.00054   0.00520   0.00574   1.92363
   A89        1.92326  -0.00071  -0.00074  -0.00355  -0.00427   1.91900
   A90        1.90423   0.00122   0.00265   0.00458   0.00719   1.91142
   A91        1.99379  -0.00078  -0.00238   0.00093  -0.00143   1.99236
   A92        1.86669  -0.00009  -0.00009  -0.00015  -0.00023   1.86646
   A93        1.87645   0.00080   0.00118   0.00042   0.00158   1.87803
   A94        1.89502  -0.00042  -0.00052  -0.00236  -0.00288   1.89214
   A95        1.92316  -0.00066  -0.00129  -0.00133  -0.00255   1.92061
   A96        1.91137   0.00008   0.00120  -0.00033   0.00088   1.91225
   A97        1.92086   0.00051  -0.00112  -0.00308  -0.00431   1.91655
   A98        1.88672   0.00010   0.00001   0.00031   0.00030   1.88702
   A99        1.92345   0.00024   0.00088   0.00103   0.00191   1.92536
   A100       1.89774  -0.00027   0.00037   0.00352   0.00394   1.90168
   A101       2.07681   0.00051  -0.00080  -0.00007  -0.00095   2.07586
   A102       2.08064  -0.00058  -0.00077  -0.00546  -0.00620   2.07444
   A103       2.12281   0.00012   0.00179   0.00569   0.00750   2.13031
   A104       2.67662  -0.00483  -0.00811  -0.02516  -0.03328   2.64334
   A105       2.12424   0.00036   0.00289   0.00787   0.01075   2.13499
   A106       2.08695  -0.00005  -0.00123  -0.00211  -0.00334   2.08361
   A107       2.04703  -0.00031  -0.00218  -0.00474  -0.00693   2.04011
   A108       1.68702   0.00034  -0.00220   0.00624   0.00407   1.69109
   A109       1.85985   0.00005   0.00125  -0.00193  -0.00069   1.85916
   A110       1.87962  -0.00037   0.00030  -0.01608  -0.01587   1.86375
   A111       2.02271  -0.00005  -0.00184   0.00124  -0.00060   2.02211
   A112       1.87561   0.00007  -0.00261  -0.00418  -0.00685   1.86876
   A113       2.09025  -0.00001   0.00417   0.01172   0.01593   2.10617
    D1       -0.97151   0.00001  -0.00162  -0.00309  -0.00470  -0.97621
    D2        1.13179   0.00004  -0.00168  -0.00470  -0.00639   1.12540
    D3       -3.11134   0.00002  -0.00151  -0.00492  -0.00643  -3.11777
    D4       -3.06439  -0.00001  -0.00169  -0.00401  -0.00571  -3.07010
    D5       -0.96109   0.00002  -0.00175  -0.00562  -0.00740  -0.96849
    D6        1.07896   0.00000  -0.00158  -0.00584  -0.00743   1.07152
    D7        1.12698   0.00008  -0.00101  -0.00278  -0.00376   1.12322
    D8       -3.05291   0.00011  -0.00107  -0.00439  -0.00545  -3.05835
    D9       -1.01286   0.00009  -0.00089  -0.00461  -0.00549  -1.01834
   D10       -1.04723   0.00001   0.00253  -0.00684  -0.00434  -1.05157
   D11        1.05310   0.00024   0.00166  -0.00651  -0.00487   1.04823
   D12        3.13344   0.00013   0.00233  -0.00752  -0.00522   3.12822
   D13        3.11539  -0.00012   0.00250  -0.00662  -0.00412   3.11126
   D14       -1.06747   0.00011   0.00163  -0.00629  -0.00466  -1.07212
   D15        1.01287   0.00001   0.00230  -0.00730  -0.00500   1.00787
   D16        1.10269  -0.00008   0.00245  -0.00546  -0.00301   1.09968
   D17       -3.08017   0.00015   0.00158  -0.00512  -0.00354  -3.08371
   D18       -0.99982   0.00005   0.00225  -0.00613  -0.00389  -1.00372
   D19       -1.20749   0.00039  -0.00237  -0.01145  -0.01387  -1.22136
   D20        1.91819   0.00008  -0.00129  -0.02304  -0.02436   1.89383
   D21        2.94796   0.00040  -0.00148  -0.00805  -0.00955   2.93841
   D22       -0.20953   0.00008  -0.00040  -0.01964  -0.02005  -0.22958
   D23        0.89988   0.00022  -0.00231  -0.01081  -0.01313   0.88675
   D24       -2.25762  -0.00010  -0.00122  -0.02240  -0.02363  -2.28125
   D25        3.11800   0.00030   0.00089   0.00361   0.00452   3.12251
   D26       -0.00745   0.00061  -0.00021   0.01535   0.01513   0.00768
   D27        2.97104   0.00016  -0.00170   0.00406   0.00233   2.97336
   D28       -0.18763  -0.00018  -0.00051  -0.00839  -0.00892  -0.19655
   D29       -1.12041  -0.00002   0.00260  -0.03162  -0.02906  -1.14947
   D30        0.97774   0.00058  -0.00171   0.00865   0.00689   0.98463
   D31       -1.02807   0.00017   0.00232   0.00598   0.00831  -1.01976
   D32        1.07814   0.00010   0.00262   0.00433   0.00696   1.08510
   D33        3.11096   0.00009   0.00256   0.00411   0.00668   3.11764
   D34       -3.11844   0.00013   0.00237   0.00514   0.00750  -3.11094
   D35       -1.01224   0.00006   0.00267   0.00349   0.00615  -1.00609
   D36        1.02058   0.00005   0.00261   0.00327   0.00587   1.02645
   D37        1.08861   0.00008   0.00188   0.00501   0.00689   1.09550
   D38       -3.08837   0.00002   0.00218   0.00336   0.00554  -3.08283
   D39       -1.05555   0.00001   0.00212   0.00314   0.00526  -1.05029
   D40        2.25262  -0.00004  -0.00004   0.00990   0.00984   2.26246
   D41       -0.87583   0.00005  -0.00120   0.01737   0.01615  -0.85968
   D42        0.13049   0.00002  -0.00048   0.01122   0.01074   0.14123
   D43       -2.99796   0.00012  -0.00164   0.01869   0.01705  -2.98091
   D44       -1.89261  -0.00002  -0.00044   0.01113   0.01069  -1.88192
   D45        1.26212   0.00008  -0.00160   0.01861   0.01701   1.27913
   D46       -3.13208   0.00003  -0.00102   0.00570   0.00469  -3.12739
   D47       -0.00076   0.00008  -0.00079   0.00287   0.00208   0.00132
   D48       -0.00199  -0.00005  -0.00001  -0.00083  -0.00084  -0.00282
   D49        3.12933  -0.00001   0.00022  -0.00366  -0.00344   3.12589
   D50        3.13186  -0.00004   0.00081  -0.00401  -0.00320   3.12866
   D51       -0.00573   0.00016  -0.00014   0.00576   0.00561  -0.00012
   D52        0.00031   0.00004  -0.00008   0.00170   0.00161   0.00192
   D53       -3.13728   0.00023  -0.00104   0.01147   0.01043  -3.12685
   D54        0.00297   0.00005   0.00011  -0.00034  -0.00025   0.00272
   D55       -3.03606   0.00006   0.00234  -0.00031   0.00202  -3.03403
   D56       -3.12929   0.00001  -0.00010   0.00223   0.00212  -3.12717
   D57        0.11487   0.00002   0.00213   0.00226   0.00439   0.11926
   D58        0.00157  -0.00001   0.00015  -0.00200  -0.00184  -0.00028
   D59        3.13446   0.00001  -0.00095   0.00267   0.00173   3.13619
   D60        3.13914  -0.00020   0.00111  -0.01180  -0.01069   3.12844
   D61       -0.01116  -0.00018   0.00001  -0.00713  -0.00712  -0.01828
   D62       -0.00276  -0.00003  -0.00016   0.00143   0.00128  -0.00147
   D63        3.03918  -0.00006  -0.00215   0.00173  -0.00039   3.03879
   D64       -3.13545  -0.00004   0.00097  -0.00333  -0.00237  -3.13782
   D65       -0.09352  -0.00007  -0.00102  -0.00304  -0.00404  -0.09756
   D66        2.35414  -0.00006  -0.00924  -0.02148  -0.03070   2.32345
   D67        0.26735  -0.00016  -0.00672  -0.02479  -0.03150   0.23585
   D68       -1.99597   0.00006  -0.01284  -0.02753  -0.04038  -2.03635
   D69       -0.66727  -0.00001  -0.00671  -0.02158  -0.02828  -0.69556
   D70       -2.75407  -0.00012  -0.00420  -0.02489  -0.02909  -2.78316
   D71        1.26580   0.00011  -0.01032  -0.02763  -0.03797   1.22783
   D72       -1.05330   0.00002   0.00035  -0.00920  -0.00884  -1.06214
   D73        3.13039  -0.00008   0.00076  -0.01273  -0.01196   3.11843
   D74        1.09875  -0.00003   0.00078  -0.01083  -0.01004   1.08870
   D75        1.05262   0.00005  -0.00023  -0.00723  -0.00746   1.04515
   D76       -1.04688  -0.00005   0.00018  -0.01075  -0.01058  -1.05746
   D77       -3.07852  -0.00001   0.00020  -0.00886  -0.00866  -3.08718
   D78        3.13949   0.00006  -0.00015  -0.00676  -0.00690   3.13259
   D79        1.04000  -0.00004   0.00026  -0.01028  -0.01002   1.02998
   D80       -0.99165   0.00001   0.00028  -0.00839  -0.00810  -0.99974
   D81       -1.71344   0.00023   0.00408  -0.00050   0.00358  -1.70986
   D82        1.30513   0.00028   0.00128   0.00716   0.00845   1.31358
   D83        0.39526   0.00015   0.00379   0.00277   0.00656   0.40182
   D84       -2.86936   0.00020   0.00099   0.01043   0.01143  -2.85793
   D85        2.42854   0.00009   0.00414  -0.00075   0.00338   2.43192
   D86       -0.83608   0.00014   0.00133   0.00691   0.00825  -0.82783
   D87        3.01228   0.00000  -0.00105   0.00569   0.00467   3.01695
   D88       -0.13219  -0.00004  -0.00238   0.00208  -0.00030  -0.13249
   D89       -0.02337   0.00000   0.00139  -0.00065   0.00076  -0.02262
   D90        3.11534  -0.00004   0.00006  -0.00426  -0.00422   3.11112
   D91       -3.03256  -0.00010   0.00043  -0.00395  -0.00352  -3.03608
   D92        0.11175   0.00003   0.00181   0.00138   0.00319   0.11494
   D93        0.01373   0.00001  -0.00172   0.00234   0.00061   0.01434
   D94       -3.12514   0.00014  -0.00035   0.00767   0.00732  -3.11782
   D95        0.02472   0.00000  -0.00056  -0.00128  -0.00185   0.02287
   D96       -2.74875   0.00022  -0.00496   0.00566   0.00065  -2.74810
   D97       -3.11423   0.00004   0.00066   0.00204   0.00271  -3.11152
   D98        0.39549   0.00026  -0.00374   0.00898   0.00522   0.40071
   D99        0.00124  -0.00001   0.00146  -0.00328  -0.00181  -0.00057
   D100       3.11936  -0.00003   0.00058   0.00180   0.00239   3.12175
   D101       3.14012  -0.00014   0.00008  -0.00859  -0.00851   3.13161
   D102      -0.02494  -0.00016  -0.00079  -0.00351  -0.00431  -0.02925
   D103      -0.01565   0.00001  -0.00055   0.00279   0.00224  -0.01341
   D104       2.77599  -0.00070   0.00397  -0.00614  -0.00218   2.77381
   D105      -3.13339   0.00003   0.00033  -0.00238  -0.00204  -3.13543
   D106      -0.34175  -0.00068   0.00486  -0.01131  -0.00646  -0.34821
   D107       1.27347  -0.00055   0.00514  -0.01058  -0.00543   1.26804
   D108      -3.05379  -0.00031   0.00471  -0.00884  -0.00409  -3.05789
   D109      -0.66294  -0.00030   0.00635   0.00537   0.01176  -0.65118
   D110      -1.44578  -0.00010   0.00012  -0.00163  -0.00153  -1.44731
   D111       0.51015   0.00014  -0.00032   0.00011  -0.00019   0.50996
   D112       2.90100   0.00015   0.00132   0.01432   0.01567   2.91667
   D113      -0.77102  -0.00155   0.00097  -0.00832  -0.00727  -0.77828
   D114       1.74621  -0.00042  -0.00434  -0.00226  -0.00654   1.73967
   D115       2.41417   0.00058  -0.00684   0.02580   0.01890   2.43307
   D116      -0.20178  -0.00003  -0.00179   0.02185   0.02005  -0.18173
   D117       2.93064   0.00012   0.00910   0.02204   0.03114   2.96178
   D118       1.07726  -0.00030   0.01183   0.01514   0.02694   1.10420
   D119      -1.21685  -0.00034   0.01344   0.00696   0.02034  -1.19651
   D120      -0.81353   0.00068   0.00386   0.02060   0.02443  -0.78909
   D121      -2.66690   0.00026   0.00660   0.01369   0.02023  -2.64667
   D122       1.32217   0.00021   0.00820   0.00552   0.01363   1.33580
   D123       3.10560  -0.00012   0.00099  -0.00652  -0.00551   3.10009
   D124       1.06108  -0.00032  -0.00003  -0.00699  -0.00700   1.05408
   D125      -1.06320  -0.00015   0.00028  -0.00797  -0.00764  -1.07084
   D126      -1.07057   0.00007   0.00188  -0.00636  -0.00450  -1.07507
   D127      -3.11510  -0.00013   0.00085  -0.00683  -0.00598  -3.12108
   D128       1.04381   0.00004   0.00117  -0.00782  -0.00663   1.03718
   D129       1.00700   0.00020   0.00272  -0.00488  -0.00220   1.00479
   D130      -1.03753   0.00000   0.00169  -0.00535  -0.00369  -1.04122
   D131       3.12137   0.00017   0.00201  -0.00634  -0.00433   3.11705
   D132      -1.10274   0.00041   0.00272  -0.00891  -0.00624  -1.10898
   D133       3.10726   0.00065   0.00274  -0.00829  -0.00560   3.10166
   D134       1.02195   0.00062   0.00223  -0.01052  -0.00834   1.01362
   D135       1.03734  -0.00041   0.00106  -0.01254  -0.01149   1.02585
   D136      -1.03584  -0.00018   0.00108  -0.01192  -0.01085  -1.04669
   D137      -3.12115  -0.00021   0.00057  -0.01415  -0.01359  -3.13474
   D138       3.05110  -0.00031   0.00131  -0.01370  -0.01240   3.03870
   D139       0.97792  -0.00008   0.00133  -0.01308  -0.01176   0.96616
   D140      -1.10738  -0.00011   0.00082  -0.01531  -0.01450  -1.12189
   D141       1.23990   0.00055  -0.00114   0.01265   0.01142   1.25132
   D142      -1.82096  -0.00010  -0.00403   0.01018   0.00614  -1.81483
   D143      -2.91875   0.00022  -0.00292   0.00964   0.00665  -2.91211
   D144       0.30357  -0.00044  -0.00580   0.00717   0.00136   0.30493
   D145      -0.85368   0.00031  -0.00217   0.01273   0.01052  -0.84316
   D146       2.36864  -0.00034  -0.00505   0.01026   0.00524   2.37388
   D147      -2.83480  -0.00190   0.00852  -0.04768  -0.03912  -2.87392
   D148       0.22404  -0.00127   0.01133  -0.04569  -0.03433   0.18970
   D149       2.84605  -0.00012   0.00054  -0.01437  -0.01385   2.83220
   D150      -0.05085  -0.00009   0.00340  -0.01857  -0.01518  -0.06604
   D151      -0.21260  -0.00081  -0.00228  -0.01661  -0.01887  -0.23148
   D152      -3.10951  -0.00078   0.00059  -0.02081  -0.02021  -3.12972
   D153       1.70736  -0.00086  -0.00389   0.02577   0.02176   1.72912
   D154      -2.77503  -0.00059  -0.00731   0.02471   0.01742  -2.75761
   D155      -0.41861  -0.00060  -0.00879   0.03384   0.02507  -0.39355
         Item               Value     Threshold  Converged?
 Maximum Force            0.006659     0.000450     NO 
 RMS     Force            0.000697     0.000300     NO 
 Maximum Displacement     0.116208     0.001800     NO 
 RMS     Displacement     0.023281     0.001200     NO 
 Predicted change in Energy=-3.757378D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.127856    0.813353    1.053419
      2          6           0       -4.588735    1.433323   -0.286764
      3          6           0       -4.737818    0.405342   -1.444846
      4          6           0       -3.435015   -0.308386   -1.766537
      5          8           0       -2.494381    0.440728   -2.341144
      6          8           0       -3.257507   -1.527911   -1.474928
      7          6           0       -1.191521    5.027472    1.820865
      8          6           0       -0.802931    4.601350    0.385603
      9          6           0       -0.218458    3.219890    0.339177
     10          6           0       -0.500249    2.110412   -0.440064
     11          7           0        0.809164    2.809098    1.202745
     12          6           0        1.118501    1.504540    0.934846
     13          7           0        0.340543    1.050188   -0.060489
     14          6           0        6.064815    1.110886    1.185231
     15          6           0        5.937198   -0.343713    0.645654
     16          6           0        4.711554   -0.532720   -0.204475
     17          6           0        3.457836   -1.048182    0.087148
     18          7           0        4.603990   -0.054296   -1.518635
     19          6           0        3.327219   -0.266520   -1.969614
     20          7           0        2.602478   -0.860660   -1.009703
     21          1           0       -4.803005    0.007456    1.369753
     22          1           0       -4.111287    1.571921    1.846630
     23          1           0       -3.116805    0.395631    0.966163
     24          1           0       -5.564820    1.917518   -0.148123
     25          1           0       -3.886969    2.219724   -0.596717
     26          1           0       -5.478531   -0.356054   -1.179279
     27          1           0       -5.079289    0.929713   -2.345667
     28          1           0       -1.917435    4.331268    2.257946
     29          1           0       -1.642346    6.026187    1.812422
     30          1           0       -0.320489    5.077028    2.489374
     31          1           0       -1.686438    4.622157   -0.261494
     32          1           0       -0.094361    5.329449   -0.035776
     33          1           0       -1.236347    1.993892   -1.221345
     34          1           0        1.240509    3.384021    1.915114
     35          1           0        1.879237    0.944060    1.452328
     36          1           0        6.143875    1.840069    0.368652
     37          1           0        5.196501    1.377161    1.799633
     38          1           0        6.963296    1.205810    1.806120
     39          1           0        5.884810   -1.040609    1.489361
     40          1           0        6.841801   -0.606934    0.080780
     41          1           0        3.123827   -1.535892    0.988958
     42          1           0        5.351077    0.371832   -2.053444
     43          1           0        2.967143    0.022809   -2.944122
     44          8           0       -0.351749   -0.676621   -2.680846
     45          1           0       -0.318836   -1.331225   -3.400010
     46          1           0       -1.513529   -0.069014   -2.569449
     47          6           0       -2.340198   -1.719091    3.259827
     48          1           0       -2.525722   -1.229852    2.298810
     49          1           0       -3.140884   -2.454868    3.422844
     50          1           0       -2.425644   -0.957616    4.045335
     51          6           0       -0.948448   -2.387338    3.313283
     52          1           0       -0.783053   -2.829273    4.304153
     53          1           0       -0.169592   -1.625594    3.168332
     54          6           0       -0.739858   -3.512835    2.254098
     55          1           0       -1.437936   -4.338692    2.440462
     56          1           0        0.280538   -3.905054    2.331498
     57          6           0       -0.947554   -2.952552    0.861785
     58          8           0       -0.062354   -2.159096    0.372062
     59          7           0       -2.085989   -3.229512    0.218066
     60          1           0       -2.410502   -2.676534   -0.601418
     61          1           0       -2.759983   -3.852376    0.646204
     62         30           0        0.525231   -0.810334   -0.964697
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1724815      0.1083374      0.0918662
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2961.8202156873 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19706 LenP2D=   74125.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995   -0.002126    0.000551   -0.002194 Ang=  -0.36 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48662806     A.U. after   11 cycles
            NFock= 11  Conv=0.44D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19706 LenP2D=   74125.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000131177   -0.000173993    0.000531982
      3        6           0.000345124    0.000034194   -0.000296913
      4        6          -0.003773282   -0.001528938    0.001056300
      5        8           0.003736601    0.003464573   -0.000499850
      6        8           0.000856135   -0.000530958    0.000312432
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000107346    0.000124863    0.000019686
      9        6          -0.000070262    0.000016695   -0.000012699
     10        6          -0.000242557    0.000020656   -0.000169090
     11        7           0.000580857    0.000115078   -0.000261828
     12        6          -0.000302301   -0.000097659    0.000270821
     13        7          -0.000161033   -0.000258906    0.000298921
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000106580    0.000354776   -0.000098748
     16        6           0.000012651   -0.000196204    0.001067154
     17        6          -0.000134125    0.000786568    0.000622021
     18        7          -0.000563905    0.000520469   -0.000781902
     19        6           0.000866890    0.000225500   -0.000152107
     20        7          -0.000238455   -0.001440548   -0.001140208
     21        1           0.000082956    0.000012103   -0.000093324
     22        1          -0.000114486    0.000064770   -0.000019963
     23        1          -0.000037024    0.000167956   -0.000089800
     24        1          -0.000051004    0.000008508    0.000074794
     25        1           0.000082039   -0.000207836    0.000010613
     26        1          -0.000036131    0.000125421    0.000010715
     27        1           0.000096371    0.000129368   -0.000001825
     28        1           0.000217163    0.000087304   -0.000050841
     29        1          -0.000104923   -0.000060039   -0.000087933
     30        1           0.000031833    0.000078506   -0.000117415
     31        1           0.000003670    0.000038227    0.000103414
     32        1           0.000075588   -0.000121108    0.000155106
     33        1           0.000110717    0.000014927    0.000156361
     34        1          -0.000205100   -0.000038575    0.000109825
     35        1          -0.000003863    0.000033147   -0.000070094
     36        1          -0.000126398   -0.000111352    0.000036752
     37        1          -0.000161040    0.000030524    0.000054679
     38        1          -0.000177724   -0.000109202   -0.000144624
     39        1           0.000093013   -0.000028920    0.000055370
     40        1           0.000041857    0.000004924   -0.000145676
     41        1          -0.000047141   -0.000082022   -0.000021596
     42        1           0.000181605   -0.000037919    0.000074523
     43        1          -0.000000125   -0.000161834   -0.000147007
     44        8          -0.001523096    0.000977098    0.001246552
     45        1           0.000222842    0.000673301   -0.000327833
     46        1          -0.000270515   -0.003348908   -0.001161120
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000387886    0.000065764    0.000213701
     49        1           0.000369443    0.000457977    0.000214732
     50        1          -0.000165835   -0.000320980   -0.000195540
     51        6           0.000897595    0.000443234    0.000012368
     52        1          -0.000254416    0.000090977    0.000132445
     53        1          -0.000023548   -0.000323830    0.000048362
     54        6          -0.000218387   -0.001006521    0.000499144
     55        1           0.000069426    0.000321842    0.000224902
     56        1          -0.000090694    0.000100294   -0.000205840
     57        6          -0.002424964   -0.001163403    0.001135377
     58        8           0.005126966    0.003087146   -0.000230139
     59        7          -0.002228046   -0.000046403   -0.001558351
     60        1           0.000442739   -0.000524004   -0.000046165
     61        1          -0.000195938   -0.000282215    0.000039977
     62       30           0.000025098    0.000109497   -0.000347825
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005126966 RMS     0.000832878

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004792008 RMS     0.000454636
 Search for a local minimum.
 Step number  78 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   75   76   77   78
 DE= -4.35D-04 DEPred=-3.76D-04 R= 1.16D+00
 TightC=F SS=  1.41D+00  RLast= 1.84D-01 DXNew= 1.8981D+00 5.5244D-01
 Trust test= 1.16D+00 RLast= 1.84D-01 DXMaxT set to 1.13D+00
 ITU=  1  1  1  0  0 -1  0  0  0  0  0  0 -1  1  1  1  1  1  1  1
 ITU=  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1
 ITU=  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00049   0.00110   0.00248   0.00253   0.00266
     Eigenvalues ---    0.00304   0.00328   0.00349   0.00382   0.00535
     Eigenvalues ---    0.00680   0.00767   0.01101   0.01207   0.01359
     Eigenvalues ---    0.01505   0.01686   0.01886   0.02077   0.02207
     Eigenvalues ---    0.02289   0.02311   0.02344   0.02401   0.02457
     Eigenvalues ---    0.02597   0.02604   0.02730   0.02889   0.02991
     Eigenvalues ---    0.03148   0.03355   0.03464   0.03785   0.03840
     Eigenvalues ---    0.03983   0.04170   0.04218   0.04526   0.04678
     Eigenvalues ---    0.04713   0.04764   0.04925   0.05028   0.05218
     Eigenvalues ---    0.05351   0.05376   0.05416   0.05446   0.05476
     Eigenvalues ---    0.05484   0.05553   0.05583   0.05607   0.05694
     Eigenvalues ---    0.05838   0.06696   0.07825   0.08456   0.08569
     Eigenvalues ---    0.08676   0.08847   0.09121   0.09398   0.09528
     Eigenvalues ---    0.10028   0.10282   0.11592   0.12258   0.12464
     Eigenvalues ---    0.12543   0.12874   0.12912   0.13395   0.13975
     Eigenvalues ---    0.14462   0.14980   0.15379   0.15586   0.15787
     Eigenvalues ---    0.15921   0.15973   0.15989   0.15998   0.15999
     Eigenvalues ---    0.16007   0.16013   0.16017   0.16027   0.16040
     Eigenvalues ---    0.16053   0.16091   0.16127   0.16156   0.16420
     Eigenvalues ---    0.16556   0.16990   0.17259   0.17914   0.18930
     Eigenvalues ---    0.19763   0.21084   0.21368   0.22097   0.22613
     Eigenvalues ---    0.22746   0.22894   0.23410   0.23656   0.23880
     Eigenvalues ---    0.24292   0.24557   0.24980   0.25925   0.27089
     Eigenvalues ---    0.28033   0.28260   0.29075   0.29362   0.29663
     Eigenvalues ---    0.29974   0.30535   0.31750   0.32463   0.32994
     Eigenvalues ---    0.34050   0.35672   0.36807   0.36935   0.37109
     Eigenvalues ---    0.37153   0.37176   0.37194   0.37212   0.37218
     Eigenvalues ---    0.37222   0.37225   0.37229   0.37230   0.37235
     Eigenvalues ---    0.37239   0.37248   0.37252   0.37263   0.37266
     Eigenvalues ---    0.37270   0.37297   0.37308   0.37336   0.37619
     Eigenvalues ---    0.37652   0.37985   0.38735   0.39797   0.42629
     Eigenvalues ---    0.43269   0.43749   0.44672   0.47157   0.47482
     Eigenvalues ---    0.47706   0.47746   0.47910   0.50568   0.50900
     Eigenvalues ---    0.57291   0.58324   0.59581   0.60067   0.61089
     Eigenvalues ---    0.66759   0.67717   0.96310   4.118721000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    78   77
 RFO step:  Lambda=-1.11160607D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.24262   -0.24262
 Iteration  1 RMS(Cart)=  0.01892463 RMS(Int)=  0.00122139
 Iteration  2 RMS(Cart)=  0.00059263 RMS(Int)=  0.00009693
 Iteration  3 RMS(Cart)=  0.00000371 RMS(Int)=  0.00009692
 Iteration  4 RMS(Cart)=  0.00000122 RMS(Int)=  0.00009693
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00009693
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438  -0.00003   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105  -0.00009   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00045   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383   0.00020   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00000   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691  -0.00005   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00010   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00036   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560  -0.00011   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00081   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00031   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00002   0.00000   0.00000   0.00000   6.28752
    R1        2.92320  -0.00073   0.00011   0.00046   0.00060   2.92379
    R2        2.07471  -0.00009  -0.00036   0.00057   0.00015   2.07486
    R3        2.07430   0.00004  -0.00020   0.00021   0.00008   2.07438
    R4        2.07382  -0.00011  -0.00010  -0.00023  -0.00036   2.07347
    R5        2.93980  -0.00006   0.00043   0.00136   0.00172   2.94152
    R6        2.07561   0.00005  -0.00015  -0.00011  -0.00026   2.07535
    R7        2.07610  -0.00009  -0.00020   0.00030   0.00009   2.07619
    R8        2.87225  -0.00013  -0.00057  -0.00121  -0.00181   2.87044
    R9        2.06915  -0.00005  -0.00006   0.00025   0.00018   2.06933
   R10        2.07272   0.00004  -0.00066   0.00067   0.00002   2.07273
   R11        2.51847   0.00340   0.00172  -0.00001   0.00187   2.52034
   R12        2.39316   0.00060   0.00018   0.00091   0.00128   2.39444
   R13        2.13299   0.00000   0.00124   0.01128   0.01239   2.14538
   R14        6.64916  -0.00007  -0.01620   0.04994   0.03370   6.68285
   R15        2.92301  -0.00013   0.00009  -0.00089  -0.00070   2.92231
   R16        2.07241  -0.00023   0.00017   0.00194   0.00215   2.07456
   R17        2.07073  -0.00001  -0.00015   0.00011  -0.00011   2.07062
   R18        2.07703  -0.00006  -0.00021   0.00151   0.00128   2.07831
   R19        2.83597   0.00016   0.00025  -0.00016   0.00017   2.83614
   R20        2.06988  -0.00007  -0.00002   0.00062   0.00060   2.07048
   R21        2.07849  -0.00007  -0.00004   0.00059   0.00054   2.07904
   R22        2.61682   0.00006   0.00005   0.00000   0.00012   2.61694
   R23        2.65270   0.00012  -0.00005   0.00133   0.00128   2.65398
   R24        2.65578   0.00012   0.00008   0.00086   0.00099   2.65677
   R25        2.04039  -0.00019  -0.00001   0.00029   0.00028   2.04068
   R26        2.58370   0.00013  -0.00045  -0.00046  -0.00089   2.58281
   R27        1.91233  -0.00002  -0.00007   0.00019   0.00012   1.91245
   R28        2.53699   0.00006  -0.00004   0.00040   0.00037   2.53736
   R29        2.03586  -0.00006  -0.00003   0.00056   0.00053   2.03640
   R30        3.92465   0.00014   0.00156  -0.00040   0.00125   3.92590
   R31        2.94172  -0.00053  -0.00103   0.00110   0.00001   2.94173
   R32        2.07419  -0.00012  -0.00004  -0.00035  -0.00038   2.07381
   R33        2.07213   0.00017  -0.00020   0.00095   0.00077   2.07290
   R34        2.07163  -0.00024   0.00018  -0.00079  -0.00062   2.07101
   R35        2.84129  -0.00021   0.00020   0.00095   0.00116   2.84244
   R36        2.07031   0.00005  -0.00002   0.00014   0.00012   2.07042
   R37        2.07584   0.00009  -0.00003   0.00020   0.00017   2.07601
   R38        2.62022  -0.00026  -0.00064   0.00110   0.00046   2.62068
   R39        2.65066   0.00093   0.00062   0.00030   0.00092   2.65158
   R40        2.65228   0.00029  -0.00006   0.00169   0.00163   2.65391
   R41        2.03765   0.00004  -0.00011   0.00008  -0.00002   2.03763
   R42        2.59007  -0.00014  -0.00009  -0.00046  -0.00054   2.58953
   R43        1.91390   0.00010  -0.00010   0.00000  -0.00011   1.91379
   R44        2.53511   0.00056  -0.00047  -0.00045  -0.00091   2.53420
   R45        2.03796   0.00010  -0.00011   0.00008  -0.00003   2.03793
   R46        3.92750  -0.00008   0.00169   0.00321   0.00491   3.93241
   R47        1.83876  -0.00022  -0.00033   0.00058   0.00025   1.83900
   R48        2.48650  -0.00141  -0.00368  -0.02529  -0.02911   2.45739
   R49        3.65071  -0.00012  -0.00035   0.00178   0.00144   3.65216
   R50        2.06778  -0.00018  -0.00017   0.00186   0.00167   2.06946
   R51        2.07787  -0.00056   0.00070  -0.00149  -0.00076   2.07711
   R52        2.07368  -0.00034   0.00002   0.00108   0.00108   2.07476
   R53        2.91923   0.00011  -0.00061   0.00453   0.00394   2.92317
   R54        2.07396   0.00009   0.00024   0.00166   0.00190   2.07585
   R55        2.07688  -0.00024   0.00058  -0.00021   0.00037   2.07725
   R56        2.94708   0.00025   0.00052   0.00127   0.00181   2.94889
   R57        2.07361  -0.00025  -0.00049   0.00321   0.00272   2.07633
   R58        2.07098  -0.00016  -0.00030   0.00115   0.00084   2.07182
   R59        2.86316   0.00103   0.00054   0.00280   0.00332   2.86649
   R60        2.42959   0.00479  -0.00402   0.00644   0.00240   2.43199
   R61        2.52624   0.00264  -0.00135   0.00058  -0.00077   2.52547
   R62        3.75639  -0.00055  -0.00197   0.00256   0.00056   3.75695
   R63        1.96627  -0.00031   0.00121   0.00686   0.00807   1.97434
   R64        1.91370   0.00032  -0.00050   0.00351   0.00301   1.91670
    A1        1.93971  -0.00002   0.00019   0.00207   0.00228   1.94199
    A2        1.93221  -0.00008  -0.00011  -0.00062  -0.00077   1.93144
    A3        1.93709  -0.00014  -0.00024  -0.00058  -0.00083   1.93627
    A4        1.88425   0.00006   0.00015  -0.00069  -0.00055   1.88370
    A5        1.88605   0.00010   0.00021   0.00038   0.00064   1.88669
    A6        1.88241   0.00010  -0.00019  -0.00061  -0.00083   1.88158
    A7        1.99179   0.00015  -0.00025   0.00203   0.00159   1.99338
    A8        1.90932  -0.00002   0.00028   0.00024   0.00057   1.90988
    A9        1.91878  -0.00012   0.00018  -0.00206  -0.00181   1.91697
   A10        1.87559  -0.00004  -0.00035   0.00044   0.00014   1.87573
   A11        1.90095  -0.00005   0.00035  -0.00083  -0.00042   1.90053
   A12        1.86264   0.00009  -0.00023   0.00013  -0.00012   1.86251
   A13        1.96677   0.00026  -0.00038  -0.00219  -0.00265   1.96412
   A14        1.92173  -0.00014  -0.00100  -0.00010  -0.00113   1.92060
   A15        1.90214  -0.00013   0.00019   0.00017   0.00045   1.90259
   A16        1.88036  -0.00002   0.00065  -0.00014   0.00054   1.88090
   A17        1.89391  -0.00006   0.00026   0.00129   0.00156   1.89547
   A18        1.89761   0.00008   0.00032   0.00109   0.00140   1.89902
   A19        2.01782  -0.00027  -0.00001   0.00323   0.00339   2.02121
   A20        2.12187   0.00087   0.00031  -0.00081  -0.00057   2.12131
   A21        2.14318  -0.00059  -0.00034  -0.00246  -0.00293   2.14025
   A22        2.03386  -0.00011  -0.00268  -0.00220  -0.00573   2.02814
   A23        1.50801   0.00008   0.00158  -0.00583  -0.00436   1.50364
   A24        1.94037   0.00002   0.00031   0.00024   0.00050   1.94087
   A25        1.92548  -0.00008   0.00039  -0.00094  -0.00054   1.92494
   A26        1.95811  -0.00008  -0.00046  -0.00036  -0.00085   1.95726
   A27        1.88530   0.00002  -0.00021   0.00005  -0.00013   1.88516
   A28        1.88681   0.00005  -0.00019   0.00064   0.00044   1.88725
   A29        1.86464   0.00008   0.00015   0.00042   0.00063   1.86527
   A30        1.96074   0.00044  -0.00034  -0.00001  -0.00020   1.96055
   A31        1.91804  -0.00017   0.00006   0.00012   0.00015   1.91819
   A32        1.91236  -0.00014   0.00010  -0.00069  -0.00066   1.91170
   A33        1.88952  -0.00013  -0.00012   0.00045   0.00029   1.88981
   A34        1.92476  -0.00015   0.00043  -0.00061  -0.00022   1.92454
   A35        1.85535   0.00013  -0.00013   0.00081   0.00069   1.85604
   A36        2.31269  -0.00018   0.00015   0.00074   0.00090   2.31359
   A37        2.13584   0.00023  -0.00003  -0.00116  -0.00119   2.13465
   A38        1.83453  -0.00005  -0.00014   0.00048   0.00033   1.83486
   A39        1.90785   0.00008   0.00006  -0.00103  -0.00096   1.90689
   A40        2.25541  -0.00003  -0.00005   0.00130   0.00124   2.25666
   A41        2.11986  -0.00005  -0.00001  -0.00030  -0.00032   2.11954
   A42        1.90108   0.00000   0.00010   0.00004   0.00015   1.90122
   A43        2.18810  -0.00003  -0.00015  -0.00013  -0.00031   2.18780
   A44        2.19392   0.00004   0.00004   0.00000   0.00001   2.19393
   A45        1.91461   0.00004   0.00018  -0.00045  -0.00026   1.91436
   A46        2.16765  -0.00001  -0.00025   0.00030   0.00004   2.16769
   A47        2.20091  -0.00003   0.00008   0.00012   0.00018   2.20109
   A48        1.86671  -0.00007  -0.00020   0.00096   0.00072   1.86743
   A49        2.22868  -0.00015   0.00093  -0.00237  -0.00137   2.22731
   A50        2.18272   0.00022  -0.00078   0.00146   0.00065   2.18337
   A51        1.94851  -0.00007   0.00047  -0.00040   0.00008   1.94859
   A52        1.93500  -0.00002   0.00035  -0.00100  -0.00064   1.93436
   A53        1.92241  -0.00009   0.00013  -0.00017  -0.00001   1.92240
   A54        1.88869   0.00001  -0.00018  -0.00024  -0.00044   1.88825
   A55        1.88052   0.00011  -0.00069   0.00153   0.00083   1.88136
   A56        1.88666   0.00006  -0.00014   0.00037   0.00022   1.88688
   A57        1.96089  -0.00023   0.00061   0.00147   0.00210   1.96299
   A58        1.90856  -0.00016   0.00016  -0.00072  -0.00057   1.90799
   A59        1.91202   0.00028   0.00002  -0.00042  -0.00040   1.91161
   A60        1.89283   0.00019   0.00020   0.00022   0.00041   1.89324
   A61        1.92881  -0.00005  -0.00057  -0.00083  -0.00141   1.92741
   A62        1.85768  -0.00003  -0.00048   0.00022  -0.00025   1.85743
   A63        2.29813  -0.00002   0.00108   0.00301   0.00408   2.30221
   A64        2.15241   0.00008  -0.00098  -0.00287  -0.00384   2.14857
   A65        1.82814  -0.00006  -0.00001  -0.00050  -0.00051   1.82763
   A66        1.91454   0.00001   0.00015  -0.00025  -0.00009   1.91445
   A67        2.24481   0.00006   0.00025   0.00079   0.00103   2.24584
   A68        2.12381  -0.00007  -0.00041  -0.00059  -0.00101   2.12279
   A69        1.90381   0.00013  -0.00034   0.00070   0.00035   1.90417
   A70        2.19158  -0.00022  -0.00015  -0.00072  -0.00090   2.19068
   A71        2.18774   0.00009   0.00048  -0.00006   0.00040   2.18814
   A72        1.91388  -0.00027   0.00021   0.00028   0.00049   1.91437
   A73        2.17343   0.00016  -0.00003  -0.00052  -0.00055   2.17288
   A74        2.19570   0.00010  -0.00016   0.00022   0.00006   2.19576
   A75        1.86411   0.00020  -0.00001  -0.00013  -0.00015   1.86396
   A76        2.20859  -0.00131  -0.00110  -0.00686  -0.00794   2.20065
   A77        2.14686   0.00099   0.00081   0.00763   0.00845   2.15530
   A78        1.98570  -0.00027  -0.00348   0.00887   0.00529   1.99099
   A79        2.20762  -0.00008   0.00042   0.00256   0.00282   2.21044
   A80        1.93646   0.00063   0.00275   0.00707   0.00936   1.94582
   A81        1.16471   0.00025   0.00259  -0.02512  -0.02260   1.14210
   A82        3.02265  -0.00021  -0.00286  -0.00590  -0.00944   3.01322
   A83        1.88171   0.00028   0.00037   0.00093   0.00130   1.88302
   A84        1.88097   0.00004  -0.00049  -0.00047  -0.00094   1.88003
   A85        1.95687  -0.00044  -0.00172  -0.00025  -0.00197   1.95490
   A86        1.87708  -0.00025  -0.00096   0.00241   0.00144   1.87852
   A87        1.94062   0.00014   0.00136  -0.00062   0.00071   1.94133
   A88        1.92363   0.00022   0.00139  -0.00183  -0.00044   1.92319
   A89        1.91900  -0.00018  -0.00104   0.00175   0.00071   1.91971
   A90        1.91142   0.00017   0.00174   0.00216   0.00388   1.91530
   A91        1.99236  -0.00005  -0.00035  -0.00564  -0.00595   1.98641
   A92        1.86646   0.00000  -0.00006  -0.00068  -0.00074   1.86572
   A93        1.87803   0.00015   0.00038   0.00035   0.00072   1.87875
   A94        1.89214  -0.00009  -0.00070   0.00230   0.00160   1.89374
   A95        1.92061  -0.00012  -0.00062  -0.00090  -0.00149   1.91912
   A96        1.91225  -0.00027   0.00021   0.00140   0.00161   1.91386
   A97        1.91655   0.00049  -0.00104  -0.00187  -0.00296   1.91359
   A98        1.88702   0.00013   0.00007   0.00038   0.00045   1.88747
   A99        1.92536  -0.00002   0.00046   0.00031   0.00077   1.92613
   A100       1.90168  -0.00022   0.00096   0.00075   0.00173   1.90341
   A101       2.07586  -0.00026  -0.00023  -0.00040  -0.00067   2.07520
   A102       2.07444   0.00025  -0.00150  -0.00250  -0.00400   2.07044
   A103       2.13031   0.00002   0.00182   0.00330   0.00512   2.13543
   A104       2.64334  -0.00294  -0.00808  -0.03246  -0.04056   2.60278
   A105       2.13499  -0.00007   0.00261   0.00591   0.00851   2.14350
   A106       2.08361   0.00013  -0.00081  -0.00360  -0.00442   2.07919
   A107       2.04011   0.00006  -0.00168  -0.00412  -0.00581   2.03430
   A108       1.69109   0.00032   0.00099  -0.00086   0.00011   1.69120
   A109       1.85916   0.00003  -0.00017   0.00227   0.00216   1.86132
   A110       1.86375  -0.00050  -0.00385  -0.00716  -0.01106   1.85268
   A111       2.02211   0.00017  -0.00015  -0.00025  -0.00044   2.02168
   A112       1.86876  -0.00021  -0.00166  -0.00771  -0.00942   1.85934
   A113       2.10617   0.00016   0.00386   0.01089   0.01480   2.12097
    D1       -0.97621   0.00003  -0.00114   0.00726   0.00608  -0.97013
    D2        1.12540   0.00006  -0.00155   0.00936   0.00775   1.13315
    D3       -3.11777   0.00008  -0.00156   0.00846   0.00688  -3.11089
    D4       -3.07010   0.00003  -0.00139   0.00718   0.00578  -3.06432
    D5       -0.96849   0.00005  -0.00179   0.00928   0.00744  -0.96104
    D6        1.07152   0.00008  -0.00180   0.00838   0.00658   1.07810
    D7        1.12322   0.00005  -0.00091   0.00873   0.00787   1.13109
    D8       -3.05835   0.00007  -0.00132   0.01083   0.00953  -3.04882
    D9       -1.01834   0.00010  -0.00133   0.00993   0.00867  -1.00967
   D10       -1.05157   0.00007  -0.00105   0.01588   0.01483  -1.03674
   D11        1.04823   0.00013  -0.00118   0.01417   0.01296   1.06119
   D12        3.12822   0.00006  -0.00127   0.01555   0.01427  -3.14070
   D13        3.11126   0.00003  -0.00100   0.01396   0.01299   3.12425
   D14       -1.07212   0.00009  -0.00113   0.01225   0.01111  -1.06101
   D15        1.00787   0.00002  -0.00121   0.01363   0.01242   1.02029
   D16        1.09968  -0.00002  -0.00073   0.01400   0.01327   1.11295
   D17       -3.08371   0.00003  -0.00086   0.01229   0.01140  -3.07231
   D18       -1.00372  -0.00003  -0.00094   0.01367   0.01271  -0.99101
   D19       -1.22136  -0.00003  -0.00336  -0.00988  -0.01334  -1.23470
   D20        1.89383   0.00000  -0.00591  -0.01139  -0.01741   1.87643
   D21        2.93841  -0.00001  -0.00232  -0.00827  -0.01061   2.92780
   D22       -0.22958   0.00001  -0.00486  -0.00978  -0.01468  -0.24426
   D23        0.88675  -0.00007  -0.00319  -0.01018  -0.01340   0.87334
   D24       -2.28125  -0.00004  -0.00573  -0.01169  -0.01747  -2.29871
   D25        3.12251   0.00036   0.00110   0.01244   0.01344   3.13595
   D26        0.00768   0.00030   0.00367   0.01394   0.01751   0.02519
   D27        2.97336  -0.00022   0.00056  -0.00173  -0.00126   2.97211
   D28       -0.19655  -0.00019  -0.00216  -0.00326  -0.00550  -0.20206
   D29       -1.14947  -0.00016  -0.00705  -0.15977  -0.16683  -1.31631
   D30        0.98463   0.00036   0.00167   0.00667   0.00847   0.99310
   D31       -1.01976   0.00006   0.00202   0.02390   0.02593  -0.99383
   D32        1.08510   0.00007   0.00169   0.02454   0.02627   1.11137
   D33        3.11764   0.00004   0.00162   0.02519   0.02682  -3.13873
   D34       -3.11094   0.00008   0.00182   0.02430   0.02613  -3.08481
   D35       -1.00609   0.00008   0.00149   0.02494   0.02648  -0.97961
   D36        1.02645   0.00006   0.00142   0.02559   0.02702   1.05347
   D37        1.09550   0.00008   0.00167   0.02464   0.02625   1.12175
   D38       -3.08283   0.00009   0.00134   0.02528   0.02660  -3.05623
   D39       -1.05029   0.00007   0.00128   0.02593   0.02714  -1.02315
   D40        2.26246  -0.00001   0.00239   0.00697   0.00940   2.27186
   D41       -0.85968  -0.00003   0.00392   0.00225   0.00620  -0.85348
   D42        0.14123   0.00001   0.00261   0.00652   0.00913   0.15036
   D43       -2.98091   0.00000   0.00414   0.00180   0.00593  -2.97498
   D44       -1.88192   0.00002   0.00259   0.00563   0.00825  -1.87367
   D45        1.27913   0.00000   0.00413   0.00091   0.00505   1.28418
   D46       -3.12739  -0.00002   0.00114  -0.00202  -0.00093  -3.12832
   D47        0.00132   0.00001   0.00050  -0.00387  -0.00337  -0.00205
   D48       -0.00282   0.00000  -0.00020   0.00209   0.00186  -0.00096
   D49        3.12589   0.00003  -0.00084   0.00024  -0.00058   3.12531
   D50        3.12866  -0.00006  -0.00078  -0.00161  -0.00236   3.12629
   D51       -0.00012   0.00010   0.00136   0.00545   0.00683   0.00671
   D52        0.00192  -0.00007   0.00039  -0.00522  -0.00482  -0.00290
   D53       -3.12685   0.00009   0.00253   0.00185   0.00437  -3.12248
   D54        0.00272   0.00007  -0.00006   0.00181   0.00178   0.00450
   D55       -3.03403   0.00003   0.00049   0.00113   0.00167  -3.03237
   D56       -3.12717   0.00004   0.00052   0.00347   0.00398  -3.12319
   D57        0.11926   0.00001   0.00107   0.00279   0.00387   0.12313
   D58       -0.00028   0.00011  -0.00045   0.00661   0.00617   0.00589
   D59        3.13619   0.00002   0.00042   0.00069   0.00109   3.13728
   D60        3.12844  -0.00004  -0.00259  -0.00049  -0.00307   3.12537
   D61       -0.01828  -0.00013  -0.00173  -0.00641  -0.00814  -0.02642
   D62       -0.00147  -0.00011   0.00031  -0.00515  -0.00486  -0.00634
   D63        3.03879  -0.00010  -0.00009  -0.00478  -0.00491   3.03388
   D64       -3.13782  -0.00002  -0.00057   0.00091   0.00034  -3.13748
   D65       -0.09756  -0.00001  -0.00098   0.00129   0.00029  -0.09727
   D66        2.32345   0.00018  -0.00745  -0.01668  -0.02416   2.29929
   D67        0.23585  -0.00015  -0.00764  -0.01676  -0.02439   0.21146
   D68       -2.03635  -0.00005  -0.00980  -0.02697  -0.03679  -2.07314
   D69       -0.69556   0.00016  -0.00686  -0.01739  -0.02426  -0.71981
   D70       -2.78316  -0.00017  -0.00706  -0.01747  -0.02449  -2.80764
   D71        1.22783  -0.00007  -0.00921  -0.02768  -0.03689   1.19094
   D72       -1.06214   0.00004  -0.00215   0.00670   0.00456  -1.05758
   D73        3.11843   0.00006  -0.00290   0.00596   0.00306   3.12149
   D74        1.08870   0.00002  -0.00244   0.00635   0.00392   1.09263
   D75        1.04515   0.00000  -0.00181   0.00543   0.00362   1.04877
   D76       -1.05746   0.00002  -0.00257   0.00470   0.00212  -1.05535
   D77       -3.08718  -0.00002  -0.00210   0.00508   0.00298  -3.08421
   D78        3.13259   0.00000  -0.00167   0.00515   0.00347   3.13607
   D79        1.02998   0.00002  -0.00243   0.00441   0.00197   1.03195
   D80       -0.99974  -0.00002  -0.00196   0.00480   0.00283  -0.99691
   D81       -1.70986   0.00034   0.00087   0.01019   0.01105  -1.69881
   D82        1.31358   0.00034   0.00205   0.00538   0.00743   1.32101
   D83        0.40182   0.00012   0.00159   0.01037   0.01195   0.41377
   D84       -2.85793   0.00013   0.00277   0.00555   0.00834  -2.84959
   D85        2.43192   0.00017   0.00082   0.01029   0.01110   2.44302
   D86       -0.82783   0.00018   0.00200   0.00548   0.00749  -0.82034
   D87        3.01695   0.00008   0.00113   0.00066   0.00182   3.01877
   D88       -0.13249   0.00004  -0.00007  -0.00575  -0.00584  -0.13833
   D89       -0.02262   0.00007   0.00018   0.00499   0.00519  -0.01742
   D90        3.11112   0.00002  -0.00102  -0.00142  -0.00247   3.10866
   D91       -3.03608  -0.00013  -0.00085  -0.00238  -0.00327  -3.03935
   D92        0.11494  -0.00001   0.00077   0.00687   0.00762   0.12257
   D93        0.01434  -0.00013   0.00015  -0.00583  -0.00570   0.00864
   D94       -3.11782  -0.00001   0.00178   0.00342   0.00519  -3.11263
   D95        0.02287   0.00002  -0.00045  -0.00234  -0.00281   0.02006
   D96       -2.74810   0.00008   0.00016  -0.00614  -0.00603  -2.75413
   D97       -3.11152   0.00006   0.00066   0.00354   0.00420  -3.10732
   D98        0.40071   0.00013   0.00127  -0.00026   0.00098   0.40168
   D99       -0.00057   0.00014  -0.00044   0.00465   0.00421   0.00364
   D100       3.12175  -0.00003   0.00058   0.00366   0.00426   3.12601
   D101       3.13161   0.00003  -0.00206  -0.00458  -0.00667   3.12494
   D102      -0.02925  -0.00015  -0.00104  -0.00557  -0.00662  -0.03587
   D103      -0.01341  -0.00009   0.00054  -0.00144  -0.00088  -0.01430
   D104       2.77381  -0.00076  -0.00053  -0.00153  -0.00201   2.77180
   D105      -3.13543   0.00008  -0.00050  -0.00042  -0.00092  -3.13636
   D106      -0.34821  -0.00058  -0.00157  -0.00051  -0.00205  -0.35026
   D107       1.26804  -0.00043  -0.00132   0.00320   0.00190   1.26994
   D108      -3.05789  -0.00016  -0.00099   0.00526   0.00432  -3.05357
   D109      -0.65118   0.00003   0.00285   0.01305   0.01593  -0.63525
   D110      -1.44731  -0.00009  -0.00037   0.00102   0.00065  -1.44666
   D111       0.50996   0.00018  -0.00005   0.00308   0.00307   0.51302
   D112       2.91667   0.00038   0.00380   0.01088   0.01468   2.93134
   D113      -0.77828  -0.00065  -0.00176  -0.00418  -0.00504  -0.78333
   D114       1.73967   0.00007  -0.00159   0.03242   0.03135   1.77102
   D115       2.43307   0.00035   0.00459   0.17616   0.18060   2.61367
   D116      -0.18173  -0.00006   0.00486   0.14705   0.15189  -0.02984
   D117       2.96178   0.00009   0.00756  -0.03209  -0.02457   2.93721
   D118       1.10420  -0.00038   0.00654  -0.03229  -0.02578   1.07842
   D119      -1.19651  -0.00044   0.00493  -0.03207  -0.02715  -1.22366
   D120      -0.78909   0.00054   0.00593   0.00425   0.00992  -0.77917
   D121      -2.64667   0.00007   0.00491   0.00405   0.00871  -2.63796
   D122       1.33580   0.00001   0.00331   0.00427   0.00735   1.34314
   D123       3.10009  -0.00013  -0.00134  -0.00662  -0.00795   3.09214
   D124       1.05408  -0.00012  -0.00170  -0.00809  -0.00977   1.04431
   D125      -1.07084  -0.00010  -0.00185  -0.00877  -0.01060  -1.08144
   D126      -1.07507   0.00003  -0.00109  -0.00603  -0.00714  -1.08221
   D127      -3.12108   0.00004  -0.00145  -0.00750  -0.00896  -3.13004
   D128       1.03718   0.00006  -0.00161  -0.00819  -0.00979   1.02740
   D129       1.00479  -0.00004  -0.00053  -0.00461  -0.00517   0.99962
   D130      -1.04122  -0.00004  -0.00089  -0.00608  -0.00699  -1.04821
   D131       3.11705  -0.00001  -0.00105  -0.00677  -0.00782   3.10922
   D132      -1.10898  -0.00008  -0.00151   0.00200   0.00047  -1.10851
   D133       3.10166   0.00000  -0.00136   0.00123  -0.00016   3.10150
   D134       1.01362   0.00014  -0.00202   0.00059  -0.00145   1.01216
   D135       1.02585  -0.00023  -0.00279   0.00078  -0.00201   1.02384
   D136      -1.04669  -0.00015  -0.00263   0.00000  -0.00263  -1.04933
   D137      -3.13474  -0.00001  -0.00330  -0.00063  -0.00393  -3.13866
   D138       3.03870  -0.00019  -0.00301   0.00134  -0.00168   3.03702
   D139       0.96616  -0.00012  -0.00285   0.00056  -0.00231   0.96385
   D140      -1.12189   0.00002  -0.00352  -0.00007  -0.00360  -1.12549
   D141       1.25132  -0.00031   0.00277   0.00525   0.00797   1.25930
   D142      -1.81483  -0.00051   0.00149  -0.00075   0.00073  -1.81409
   D143      -2.91211  -0.00015   0.00161   0.00311   0.00468  -2.90743
   D144       0.30493  -0.00035   0.00033  -0.00290  -0.00257   0.30236
   D145      -0.84316  -0.00013   0.00255   0.00421   0.00673  -0.83643
   D146       2.37388  -0.00033   0.00127  -0.00180  -0.00051   2.37337
   D147      -2.87392  -0.00025  -0.00949  -0.00243  -0.01189  -2.88581
   D148       0.18970  -0.00004  -0.00833   0.00351  -0.00479   0.18491
   D149       2.83220   0.00060  -0.00336   0.00328  -0.00009   2.83212
   D150      -0.06604   0.00000  -0.00368   0.01277   0.00907  -0.05696
   D151      -0.23148   0.00041  -0.00458  -0.00274  -0.00731  -0.23879
   D152      -3.12972  -0.00020  -0.00490   0.00674   0.00185  -3.12787
   D153       1.72912  -0.00030   0.00528  -0.00099   0.00420   1.73332
   D154      -2.75761  -0.00022   0.00423  -0.00762  -0.00333  -2.76094
   D155      -0.39355  -0.00002   0.00608  -0.00561   0.00045  -0.39310
         Item               Value     Threshold  Converged?
 Maximum Force            0.004814     0.000450     NO 
 RMS     Force            0.000459     0.000300     NO 
 Maximum Displacement     0.086394     0.001800     NO 
 RMS     Displacement     0.018937     0.001200     NO 
 Predicted change in Energy=-1.927003D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.130727    0.791705    1.048738
      2          6           0       -4.591262    1.431711   -0.282479
      3          6           0       -4.738189    0.422778   -1.458669
      4          6           0       -3.438079   -0.296349   -1.774649
      5          8           0       -2.486469    0.446676   -2.341329
      6          8           0       -3.267880   -1.517351   -1.481918
      7          6           0       -1.210100    5.013121    1.835770
      8          6           0       -0.812667    4.591693    0.401942
      9          6           0       -0.231507    3.208775    0.354467
     10          6           0       -0.503334    2.105225   -0.436747
     11          7           0        0.784307    2.791031    1.229693
     12          6           0        1.092406    1.486800    0.961167
     13          7           0        0.330548    1.041192   -0.050703
     14          6           0        6.060666    1.124231    1.194991
     15          6           0        5.942392   -0.323377    0.634867
     16          6           0        4.714626   -0.513202   -0.213098
     17          6           0        3.461770   -1.033724    0.074359
     18          7           0        4.605049   -0.023494   -1.523452
     19          6           0        3.330824   -0.240853   -1.978295
     20          7           0        2.607246   -0.844112   -1.023885
     21          1           0       -4.800048   -0.024599    1.350722
     22          1           0       -4.122165    1.537231    1.854401
     23          1           0       -3.115957    0.384445    0.957643
     24          1           0       -5.567380    1.913700   -0.137632
     25          1           0       -3.888888    2.223078   -0.578262
     26          1           0       -5.488004   -0.335848   -1.210910
     27          1           0       -5.065458    0.963942   -2.354828
     28          1           0       -1.921659    4.302261    2.275707
     29          1           0       -1.682298    6.001810    1.824108
     30          1           0       -0.339147    5.083210    2.503663
     31          1           0       -1.691646    4.617670   -0.251638
     32          1           0       -0.098396    5.319632   -0.010749
     33          1           0       -1.228705    1.993605   -1.228907
     34          1           0        1.203358    3.359743    1.954369
     35          1           0        1.844208    0.921417    1.486893
     36          1           0        6.125244    1.866150    0.388949
     37          1           0        5.194307    1.372536    1.820311
     38          1           0        6.962882    1.218447    1.809968
     39          1           0        5.901288   -1.032554    1.468990
     40          1           0        6.846387   -0.570274    0.061535
     41          1           0        3.128528   -1.531935    0.970681
     42          1           0        5.352492    0.404848   -2.055885
     43          1           0        2.971734    0.051650   -2.952203
     44          8           0       -0.359671   -0.680542   -2.679499
     45          1           0       -0.310058   -1.321144   -3.410393
     46          1           0       -1.509791   -0.082732   -2.575214
     47          6           0       -2.337107   -1.742739    3.248001
     48          1           0       -2.498934   -1.233534    2.292079
     49          1           0       -3.143932   -2.477422    3.380024
     50          1           0       -2.434657   -0.994735    4.045745
     51          6           0       -0.947364   -2.418539    3.316811
     52          1           0       -0.800182   -2.874842    4.305151
     53          1           0       -0.159919   -1.661476    3.193949
     54          6           0       -0.734778   -3.532662    2.245061
     55          1           0       -1.443576   -4.355156    2.413443
     56          1           0        0.281544   -3.935362    2.328310
     57          6           0       -0.924015   -2.948576    0.857992
     58          8           0       -0.022368   -2.160443    0.386689
     59          7           0       -2.059321   -3.209243    0.202891
     60          1           0       -2.383185   -2.645694   -0.615081
     61          1           0       -2.742095   -3.828889    0.625515
     62         30           0        0.527304   -0.812654   -0.967506
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1725668      0.1082435      0.0919586
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2962.0811780988 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19713 LenP2D=   74145.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996   -0.002412    0.000206   -0.001454 Ang=  -0.32 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48686850     A.U. after   10 cycles
            NFock= 10  Conv=0.94D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19713 LenP2D=   74145.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000025507   -0.000280450    0.000478603
      3        6           0.000165453    0.000323792    0.000046409
      4        6          -0.002222249   -0.000933578    0.000717394
      5        8           0.001779869    0.002327128   -0.000632268
      6        8           0.000828434   -0.001040919    0.000801308
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000137765    0.000072406   -0.000288061
      9        6           0.000561091    0.000134503   -0.000059075
     10        6           0.000123406    0.000001470    0.000270096
     11        7          -0.000312325    0.000360768    0.000020741
     12        6           0.000275858   -0.000348880   -0.000435898
     13        7          -0.000562090   -0.000461274    0.000312570
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000114101   -0.000000231    0.000051643
     16        6          -0.000066989    0.000789986    0.000885214
     17        6           0.000139336    0.000302449    0.000223154
     18        7          -0.000295804   -0.000242078   -0.000758582
     19        6           0.000760253    0.000603936   -0.000416346
     20        7          -0.000518841   -0.001567036   -0.000396097
     21        1           0.000119888    0.000049289   -0.000264645
     22        1          -0.000131417    0.000107258   -0.000051216
     23        1          -0.000002446   -0.000003492   -0.000092130
     24        1          -0.000147619   -0.000015257    0.000046383
     25        1           0.000077638   -0.000192510    0.000005573
     26        1           0.000025995    0.000139649   -0.000056519
     27        1           0.000047072    0.000097196    0.000111471
     28        1           0.000644947    0.000581873   -0.000343025
     29        1          -0.000009216    0.000007111    0.000042581
     30        1          -0.000330059    0.000032570   -0.000348310
     31        1           0.000191301   -0.000029480    0.000224970
     32        1          -0.000148233   -0.000193736    0.000090453
     33        1           0.000129518   -0.000006418    0.000239589
     34        1          -0.000200572   -0.000028225    0.000026621
     35        1          -0.000184284    0.000084215   -0.000192764
     36        1          -0.000057023   -0.000044687   -0.000045190
     37        1           0.000088277   -0.000019631   -0.000035707
     38        1          -0.000025362   -0.000098928   -0.000023603
     39        1           0.000097004   -0.000031586    0.000033454
     40        1          -0.000004039   -0.000011811   -0.000140247
     41        1          -0.000081272    0.000042299    0.000039924
     42        1           0.000162629    0.000124087    0.000059871
     43        1           0.000000574   -0.000093535   -0.000125422
     44        8          -0.000645922   -0.000305562    0.000768419
     45        1           0.000245191    0.000752728   -0.000087151
     46        1          -0.000157171   -0.001748046   -0.000429675
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000240884   -0.000201684    0.000737511
     49        1           0.000282470    0.000308925    0.000282738
     50        1          -0.000223714   -0.000641400   -0.000417065
     51        6          -0.000065160   -0.000186054    0.000173939
     52        1          -0.000354254    0.000298222   -0.000492196
     53        1          -0.000377110   -0.000288718   -0.000111984
     54        6          -0.000261429   -0.000572816    0.000427469
     55        1           0.000799138    0.000975329    0.000006405
     56        1          -0.000357595    0.000297892   -0.000394122
     57        6          -0.001558490   -0.002592419    0.002084898
     58        8           0.003722210    0.002711756   -0.000619562
     59        7          -0.003861684    0.001278200   -0.003464033
     60        1           0.000822144   -0.001878629    0.001882493
     61        1           0.000720657    0.000379389   -0.000659489
     62       30           0.000898490    0.000784812   -0.000091661
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003861684 RMS     0.000775402

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004167640 RMS     0.000520140
 Search for a local minimum.
 Step number  79 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   76   77   78   79
 DE= -2.40D-04 DEPred=-1.93D-04 R= 1.25D+00
 TightC=F SS=  1.41D+00  RLast= 3.33D-01 DXNew= 1.8981D+00 9.9993D-01
 Trust test= 1.25D+00 RLast= 3.33D-01 DXMaxT set to 1.13D+00
 ITU=  1  1  1  1  0  0 -1  0  0  0  0  0  0 -1  1  1  1  1  1  1
 ITU=  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1
 ITU=  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00045   0.00111   0.00243   0.00253   0.00261
     Eigenvalues ---    0.00304   0.00324   0.00353   0.00376   0.00525
     Eigenvalues ---    0.00683   0.00786   0.01075   0.01197   0.01262
     Eigenvalues ---    0.01458   0.01692   0.01865   0.02057   0.02208
     Eigenvalues ---    0.02267   0.02337   0.02353   0.02414   0.02473
     Eigenvalues ---    0.02594   0.02606   0.02729   0.02886   0.03113
     Eigenvalues ---    0.03186   0.03328   0.03430   0.03755   0.03843
     Eigenvalues ---    0.03964   0.04049   0.04173   0.04529   0.04652
     Eigenvalues ---    0.04731   0.04761   0.04925   0.05046   0.05238
     Eigenvalues ---    0.05355   0.05376   0.05414   0.05448   0.05478
     Eigenvalues ---    0.05519   0.05557   0.05574   0.05609   0.05666
     Eigenvalues ---    0.05867   0.06763   0.07847   0.08351   0.08547
     Eigenvalues ---    0.08657   0.08841   0.09143   0.09421   0.09519
     Eigenvalues ---    0.10038   0.10393   0.11611   0.12208   0.12457
     Eigenvalues ---    0.12535   0.12874   0.12894   0.13331   0.13888
     Eigenvalues ---    0.14208   0.14991   0.15420   0.15618   0.15781
     Eigenvalues ---    0.15906   0.15969   0.15990   0.15996   0.15997
     Eigenvalues ---    0.16005   0.16014   0.16023   0.16026   0.16045
     Eigenvalues ---    0.16054   0.16075   0.16112   0.16143   0.16500
     Eigenvalues ---    0.16550   0.16888   0.17064   0.18125   0.18955
     Eigenvalues ---    0.19628   0.21041   0.21331   0.21862   0.22629
     Eigenvalues ---    0.22751   0.22890   0.23452   0.23695   0.23917
     Eigenvalues ---    0.24379   0.24559   0.25060   0.26252   0.27076
     Eigenvalues ---    0.28257   0.28451   0.29067   0.29277   0.29704
     Eigenvalues ---    0.30203   0.30512   0.31773   0.32463   0.33014
     Eigenvalues ---    0.34030   0.36132   0.36857   0.36972   0.37117
     Eigenvalues ---    0.37156   0.37173   0.37210   0.37212   0.37218
     Eigenvalues ---    0.37223   0.37225   0.37229   0.37232   0.37236
     Eigenvalues ---    0.37239   0.37246   0.37256   0.37263   0.37268
     Eigenvalues ---    0.37276   0.37299   0.37333   0.37426   0.37630
     Eigenvalues ---    0.37721   0.38055   0.38731   0.39838   0.43012
     Eigenvalues ---    0.43185   0.43875   0.45155   0.47147   0.47569
     Eigenvalues ---    0.47696   0.47708   0.47888   0.50571   0.50840
     Eigenvalues ---    0.57467   0.58362   0.59659   0.60101   0.61100
     Eigenvalues ---    0.66325   0.67603   1.03863   4.112191000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    79   78   77
 RFO step:  Lambda=-1.13500576D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.21823   -0.02211   -0.19613
 Iteration  1 RMS(Cart)=  0.01635368 RMS(Int)=  0.00057048
 Iteration  2 RMS(Cart)=  0.00034181 RMS(Int)=  0.00010183
 Iteration  3 RMS(Cart)=  0.00000047 RMS(Int)=  0.00010183
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438   0.00019   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105  -0.00025   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00055   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383   0.00045   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00031   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691  -0.00069   0.00000   0.00000   0.00000   3.25691
   X14       10.67115   0.00041   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00042   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00000   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908  -0.00054   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324  -0.00057   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752  -0.00024   0.00000   0.00000   0.00000   6.28752
    R1        2.92379  -0.00106   0.00022  -0.00250  -0.00225   2.92154
    R2        2.07486  -0.00018  -0.00026  -0.00101  -0.00134   2.07352
    R3        2.07438   0.00005  -0.00015  -0.00031  -0.00038   2.07399
    R4        2.07347  -0.00001  -0.00016  -0.00014  -0.00031   2.07315
    R5        2.94152  -0.00038   0.00072  -0.00055   0.00010   2.94162
    R6        2.07535   0.00012  -0.00018   0.00003  -0.00015   2.07519
    R7        2.07619  -0.00008  -0.00015  -0.00036  -0.00051   2.07568
    R8        2.87044   0.00027  -0.00085  -0.00096  -0.00183   2.86861
    R9        2.06933  -0.00012  -0.00001  -0.00046  -0.00047   2.06886
   R10        2.07273  -0.00006  -0.00053  -0.00074  -0.00127   2.07146
   R11        2.52034   0.00230   0.00180   0.00426   0.00628   2.52662
   R12        2.39444   0.00110   0.00042   0.00133   0.00198   2.39643
   R13        2.14538   0.00034   0.00371   0.00826   0.01186   2.15724
   R14        6.68285  -0.00002  -0.00574   0.03267   0.02684   6.70969
   R15        2.92231   0.00019  -0.00008  -0.00017  -0.00013   2.92218
   R16        2.07456  -0.00093   0.00060  -0.00166  -0.00101   2.07355
   R17        2.07062   0.00001  -0.00015  -0.00010  -0.00034   2.07028
   R18        2.07831  -0.00048   0.00011  -0.00101  -0.00092   2.07740
   R19        2.83614   0.00023   0.00024   0.00081   0.00115   2.83729
   R20        2.07048  -0.00029   0.00012  -0.00045  -0.00033   2.07014
   R21        2.07904  -0.00026   0.00008  -0.00049  -0.00040   2.07863
   R22        2.61694   0.00001   0.00007   0.00030   0.00043   2.61737
   R23        2.65398  -0.00032   0.00024  -0.00020   0.00005   2.65403
   R24        2.65677  -0.00014   0.00028  -0.00017   0.00016   2.65693
   R25        2.04068  -0.00027   0.00006  -0.00040  -0.00034   2.04034
   R26        2.58281   0.00054  -0.00056   0.00055   0.00004   2.58285
   R27        1.91245  -0.00007  -0.00003  -0.00015  -0.00018   1.91227
   R28        2.53736  -0.00026   0.00005  -0.00005   0.00002   2.53738
   R29        2.03640  -0.00027   0.00009  -0.00047  -0.00037   2.03602
   R30        3.92590   0.00005   0.00153   0.00160   0.00324   3.92913
   R31        2.94173  -0.00061  -0.00083  -0.00203  -0.00294   2.93879
   R32        2.07381   0.00000  -0.00012  -0.00035  -0.00045   2.07337
   R33        2.07290  -0.00010   0.00001  -0.00042  -0.00038   2.07252
   R34        2.07101  -0.00004   0.00001   0.00006   0.00005   2.07107
   R35        2.84244  -0.00050   0.00041  -0.00079  -0.00036   2.84208
   R36        2.07042   0.00003   0.00001  -0.00013  -0.00012   2.07030
   R37        2.07601   0.00006   0.00002   0.00014   0.00016   2.07617
   R38        2.62068  -0.00041  -0.00042  -0.00126  -0.00168   2.61899
   R39        2.65158   0.00074   0.00070   0.00138   0.00208   2.65366
   R40        2.65391  -0.00009   0.00030  -0.00002   0.00030   2.65421
   R41        2.03763   0.00005  -0.00009  -0.00021  -0.00030   2.03733
   R42        2.58953  -0.00009  -0.00019  -0.00036  -0.00054   2.58898
   R43        1.91379   0.00015  -0.00011   0.00002  -0.00009   1.91371
   R44        2.53420   0.00087  -0.00058   0.00066   0.00009   2.53429
   R45        2.03793   0.00010  -0.00010  -0.00012  -0.00022   2.03771
   R46        3.93241  -0.00035   0.00244  -0.00046   0.00200   3.93441
   R47        1.83900  -0.00055  -0.00021  -0.00277  -0.00295   1.83605
   R48        2.45739  -0.00042  -0.00933  -0.00937  -0.01882   2.43857
   R49        3.65216  -0.00070   0.00004  -0.00182  -0.00176   3.65040
   R50        2.06946  -0.00076   0.00023  -0.00138  -0.00116   2.06830
   R51        2.07711  -0.00040   0.00040   0.00130   0.00173   2.07884
   R52        2.07476  -0.00071   0.00025  -0.00119  -0.00094   2.07382
   R53        2.92317  -0.00086   0.00037  -0.00076  -0.00039   2.92279
   R54        2.07585  -0.00057   0.00061   0.00014   0.00075   2.07660
   R55        2.07725  -0.00047   0.00055   0.00124   0.00178   2.07903
   R56        2.94889   0.00014   0.00081   0.00056   0.00138   2.95027
   R57        2.07633  -0.00125   0.00019  -0.00340  -0.00321   2.07312
   R58        2.07182  -0.00052  -0.00006  -0.00094  -0.00101   2.07082
   R59        2.86649   0.00024   0.00116   0.00020   0.00135   2.86784
   R60        2.43199   0.00417  -0.00272   0.00286   0.00012   2.43210
   R61        2.52547   0.00318  -0.00126   0.00208   0.00082   2.52630
   R62        3.75695  -0.00053  -0.00147  -0.00087  -0.00236   3.75459
   R63        1.97434  -0.00269   0.00274  -0.00396  -0.00122   1.97312
   R64        1.91670  -0.00099   0.00025  -0.00274  -0.00249   1.91421
    A1        1.94199  -0.00024   0.00065  -0.00130  -0.00061   1.94138
    A2        1.93144  -0.00011  -0.00025  -0.00006  -0.00036   1.93107
    A3        1.93627  -0.00005  -0.00038  -0.00028  -0.00066   1.93560
    A4        1.88370   0.00018   0.00000   0.00059   0.00060   1.88430
    A5        1.88669   0.00010   0.00031   0.00017   0.00054   1.88723
    A6        1.88158   0.00015  -0.00034   0.00096   0.00058   1.88216
    A7        1.99338  -0.00005   0.00015  -0.00036  -0.00042   1.99296
    A8        1.90988  -0.00003   0.00035   0.00070   0.00109   1.91098
    A9        1.91697   0.00002  -0.00025  -0.00095  -0.00111   1.91586
   A10        1.87573  -0.00001  -0.00025  -0.00027  -0.00047   1.87527
   A11        1.90053   0.00001   0.00019   0.00007   0.00031   1.90084
   A12        1.86251   0.00007  -0.00021   0.00092   0.00068   1.86320
   A13        1.96412   0.00081  -0.00088   0.00001  -0.00093   1.96319
   A14        1.92060  -0.00025  -0.00105  -0.00038  -0.00149   1.91911
   A15        1.90259  -0.00029   0.00025  -0.00060  -0.00026   1.90233
   A16        1.88090  -0.00015   0.00064   0.00054   0.00121   1.88211
   A17        1.89547  -0.00025   0.00055   0.00018   0.00073   1.89621
   A18        1.89902   0.00012   0.00057   0.00027   0.00083   1.89985
   A19        2.02121  -0.00054   0.00073  -0.00095  -0.00006   2.02115
   A20        2.12131   0.00084   0.00012   0.00274   0.00276   2.12407
   A21        2.14025  -0.00029  -0.00091  -0.00181  -0.00281   2.13744
   A22        2.02814  -0.00053  -0.00342  -0.00497  -0.00920   2.01894
   A23        1.50364   0.00005   0.00032  -0.00434  -0.00413   1.49951
   A24        1.94087   0.00000   0.00036   0.00051   0.00080   1.94167
   A25        1.92494   0.00005   0.00020  -0.00042  -0.00021   1.92473
   A26        1.95726   0.00000  -0.00056  -0.00033  -0.00091   1.95634
   A27        1.88516  -0.00003  -0.00020  -0.00017  -0.00033   1.88483
   A28        1.88725   0.00003  -0.00005   0.00064   0.00056   1.88781
   A29        1.86527  -0.00005   0.00026  -0.00025   0.00008   1.86535
   A30        1.96055   0.00060  -0.00031   0.00272   0.00262   1.96316
   A31        1.91819  -0.00017   0.00008  -0.00021  -0.00016   1.91803
   A32        1.91170  -0.00015  -0.00006  -0.00098  -0.00114   1.91057
   A33        1.88981  -0.00019  -0.00003  -0.00048  -0.00056   1.88925
   A34        1.92454  -0.00021   0.00030  -0.00108  -0.00083   1.92371
   A35        1.85604   0.00010   0.00004  -0.00013  -0.00006   1.85598
   A36        2.31359  -0.00024   0.00032  -0.00141  -0.00109   2.31250
   A37        2.13465   0.00042  -0.00029   0.00177   0.00151   2.13617
   A38        1.83486  -0.00018  -0.00004  -0.00035  -0.00042   1.83444
   A39        1.90689   0.00040  -0.00016   0.00062   0.00049   1.90738
   A40        2.25666  -0.00017   0.00023   0.00013   0.00035   2.25700
   A41        2.11954  -0.00023  -0.00008  -0.00074  -0.00083   2.11870
   A42        1.90122  -0.00006   0.00011  -0.00005   0.00007   1.90129
   A43        2.18780  -0.00004  -0.00019  -0.00030  -0.00052   2.18727
   A44        2.19393   0.00010   0.00003   0.00031   0.00031   2.19424
   A45        1.91436   0.00013   0.00009   0.00030   0.00042   1.91477
   A46        2.16769   0.00000  -0.00020   0.00022   0.00001   2.16770
   A47        2.20109  -0.00013   0.00010  -0.00051  -0.00042   2.20067
   A48        1.86743  -0.00029   0.00000  -0.00052  -0.00056   1.86687
   A49        2.22731   0.00010   0.00045   0.00034   0.00082   2.22813
   A50        2.18337   0.00018  -0.00049  -0.00023  -0.00072   2.18265
   A51        1.94859  -0.00007   0.00040   0.00006   0.00047   1.94906
   A52        1.93436   0.00005   0.00014   0.00040   0.00055   1.93491
   A53        1.92240  -0.00012   0.00010  -0.00028  -0.00015   1.92225
   A54        1.88825   0.00001  -0.00024  -0.00026  -0.00054   1.88771
   A55        1.88136   0.00010  -0.00037   0.00017  -0.00021   1.88115
   A56        1.88688   0.00003  -0.00006  -0.00009  -0.00016   1.88672
   A57        1.96299  -0.00036   0.00095  -0.00062   0.00040   1.96340
   A58        1.90799  -0.00006   0.00001   0.00032   0.00030   1.90829
   A59        1.91161   0.00029  -0.00007   0.00075   0.00065   1.91226
   A60        1.89324   0.00021   0.00025   0.00099   0.00123   1.89447
   A61        1.92741  -0.00002  -0.00076  -0.00116  -0.00194   1.92546
   A62        1.85743  -0.00005  -0.00044  -0.00025  -0.00068   1.85675
   A63        2.30221  -0.00044   0.00176   0.00089   0.00265   2.30486
   A64        2.14857   0.00035  -0.00163   0.00000  -0.00162   2.14695
   A65        1.82763   0.00009  -0.00012  -0.00041  -0.00054   1.82709
   A66        1.91445   0.00006   0.00010   0.00063   0.00075   1.91520
   A67        2.24584   0.00002   0.00043   0.00037   0.00078   2.24662
   A68        2.12279  -0.00008  -0.00055  -0.00103  -0.00160   2.12120
   A69        1.90417   0.00001  -0.00019   0.00026   0.00006   1.90423
   A70        2.19068  -0.00012  -0.00032  -0.00106  -0.00140   2.18929
   A71        2.18814   0.00011   0.00047   0.00078   0.00123   2.18937
   A72        1.91437  -0.00033   0.00028  -0.00044  -0.00015   1.91422
   A73        2.17288   0.00017  -0.00014   0.00039   0.00024   2.17311
   A74        2.19576   0.00015  -0.00012   0.00007  -0.00006   2.19570
   A75        1.86396   0.00016  -0.00004   0.00001  -0.00006   1.86390
   A76        2.20065  -0.00092  -0.00262  -0.00495  -0.00754   2.19312
   A77        2.15530   0.00067   0.00250   0.00203   0.00450   2.15981
   A78        1.99099  -0.00001  -0.00166   0.00182  -0.00001   1.99098
   A79        2.21044  -0.00021   0.00095   0.00729   0.00807   2.21851
   A80        1.94582   0.00015   0.00426   0.00383   0.00762   1.95344
   A81        1.14210  -0.00013  -0.00284  -0.02074  -0.02368   1.11843
   A82        3.01322   0.00000  -0.00437  -0.00219  -0.00702   3.00620
   A83        1.88302   0.00024   0.00059   0.00091   0.00150   1.88452
   A84        1.88003  -0.00002  -0.00060   0.00088   0.00030   1.88033
   A85        1.95490  -0.00022  -0.00182  -0.00162  -0.00343   1.95147
   A86        1.87852  -0.00029  -0.00046  -0.00299  -0.00347   1.87504
   A87        1.94133  -0.00004   0.00125   0.00052   0.00175   1.94309
   A88        1.92319   0.00032   0.00103   0.00222   0.00325   1.92644
   A89        1.91971  -0.00060  -0.00068  -0.00190  -0.00258   1.91713
   A90        1.91530  -0.00039   0.00226  -0.00020   0.00203   1.91733
   A91        1.98641   0.00134  -0.00158   0.00201   0.00045   1.98687
   A92        1.86572   0.00030  -0.00021   0.00071   0.00051   1.86623
   A93        1.87875  -0.00027   0.00047   0.00028   0.00073   1.87949
   A94        1.89374  -0.00042  -0.00021  -0.00094  -0.00116   1.89259
   A95        1.91912  -0.00030  -0.00083  -0.00188  -0.00268   1.91643
   A96        1.91386  -0.00055   0.00052  -0.00038   0.00014   1.91400
   A97        1.91359   0.00158  -0.00149   0.00576   0.00423   1.91783
   A98        1.88747   0.00028   0.00016   0.00081   0.00096   1.88843
   A99        1.92613  -0.00036   0.00054  -0.00102  -0.00047   1.92565
   A100       1.90341  -0.00068   0.00115  -0.00340  -0.00223   1.90118
   A101       2.07520  -0.00052  -0.00033  -0.00092  -0.00129   2.07391
   A102       2.07044   0.00129  -0.00209   0.00206  -0.00003   2.07042
   A103       2.13543  -0.00076   0.00259  -0.00095   0.00164   2.13707
   A104       2.60278  -0.00312  -0.01538  -0.01088  -0.02626   2.57652
   A105       2.14350   0.00001   0.00397   0.00350   0.00747   2.15096
   A106       2.07919   0.00033  -0.00162  -0.00053  -0.00215   2.07703
   A107       2.03430  -0.00016  -0.00263  -0.00213  -0.00476   2.02954
   A108       1.69120   0.00023   0.00082   0.00362   0.00446   1.69565
   A109       1.86132   0.00047   0.00034  -0.00140  -0.00103   1.86029
   A110       1.85268  -0.00020  -0.00553  -0.00260  -0.00811   1.84457
   A111       2.02168   0.00028  -0.00021  -0.00352  -0.00380   2.01788
   A112       1.85934   0.00055  -0.00340   0.00035  -0.00310   1.85624
   A113       2.12097  -0.00109   0.00635   0.00352   0.00992   2.13089
    D1       -0.97013   0.00009   0.00041   0.00797   0.00836  -0.96177
    D2        1.13315   0.00002   0.00044   0.00790   0.00827   1.14143
    D3       -3.11089   0.00010   0.00024   0.00887   0.00910  -3.10179
    D4       -3.06432   0.00010   0.00014   0.00812   0.00824  -3.05608
    D5       -0.96104   0.00002   0.00017   0.00804   0.00816  -0.95288
    D6        1.07810   0.00010  -0.00002   0.00902   0.00898   1.08708
    D7        1.13109   0.00002   0.00098   0.00713   0.00818   1.13927
    D8       -3.04882  -0.00006   0.00101   0.00706   0.00810  -3.04072
    D9       -1.00967   0.00002   0.00082   0.00803   0.00892  -1.00075
   D10       -1.03674  -0.00010   0.00239   0.00586   0.00823  -1.02851
   D11        1.06119   0.00006   0.00187   0.00629   0.00812   1.06931
   D12       -3.14070  -0.00011   0.00209   0.00603   0.00808  -3.13261
   D13        3.12425  -0.00002   0.00203   0.00539   0.00744   3.13169
   D14       -1.06101   0.00015   0.00151   0.00582   0.00733  -1.05368
   D15        1.02029  -0.00003   0.00173   0.00557   0.00730   1.02758
   D16        1.11295  -0.00010   0.00231   0.00442   0.00673   1.11968
   D17       -3.07231   0.00007   0.00179   0.00485   0.00662  -3.06569
   D18       -0.99101  -0.00011   0.00201   0.00460   0.00658  -0.98443
   D19       -1.23470  -0.00012  -0.00563  -0.00544  -0.01119  -1.24589
   D20        1.87643   0.00007  -0.00858  -0.00612  -0.01482   1.86161
   D21        2.92780  -0.00021  -0.00419  -0.00534  -0.00957   2.91823
   D22       -0.24426  -0.00002  -0.00713  -0.00602  -0.01319  -0.25745
   D23        0.87334  -0.00014  -0.00550  -0.00606  -0.01161   0.86173
   D24       -2.29871   0.00006  -0.00845  -0.00674  -0.01524  -2.31395
   D25        3.13595   0.00064   0.00382   0.00711   0.01095  -3.13629
   D26        0.02519   0.00042   0.00679   0.00771   0.01449   0.03969
   D27        2.97211  -0.00053   0.00018  -0.00382  -0.00368   2.96842
   D28       -0.20206  -0.00033  -0.00295  -0.00452  -0.00750  -0.20955
   D29       -1.31631   0.00048  -0.04211  -0.05820  -0.10026  -1.41657
   D30        0.99310   0.00071   0.00320   0.02011   0.02338   1.01649
   D31       -0.99383  -0.00001   0.00729   0.00340   0.01071  -0.98312
   D32        1.11137   0.00003   0.00710   0.00446   0.01162   1.12299
   D33       -3.13873  -0.00004   0.00716   0.00361   0.01079  -3.12794
   D34       -3.08481   0.00000   0.00717   0.00355   0.01074  -3.07407
   D35       -0.97961   0.00004   0.00698   0.00461   0.01165  -0.96796
   D36        1.05347  -0.00003   0.00705   0.00376   0.01082   1.06429
   D37        1.12175   0.00002   0.00708   0.00436   0.01136   1.13312
   D38       -3.05623   0.00006   0.00689   0.00541   0.01227  -3.04396
   D39       -1.02315  -0.00001   0.00696   0.00456   0.01144  -1.01171
   D40        2.27186  -0.00003   0.00398   0.00719   0.01122   2.28308
   D41       -0.85348   0.00003   0.00452   0.00665   0.01119  -0.84229
   D42        0.15036  -0.00007   0.00410   0.00604   0.01014   0.16050
   D43       -2.97498  -0.00001   0.00464   0.00549   0.01011  -2.96487
   D44       -1.87367   0.00004   0.00390   0.00705   0.01099  -1.86267
   D45        1.28418   0.00010   0.00444   0.00651   0.01096   1.29514
   D46       -3.12832  -0.00005   0.00072  -0.00289  -0.00224  -3.13056
   D47       -0.00205  -0.00001  -0.00033  -0.00183  -0.00216  -0.00422
   D48       -0.00096  -0.00009   0.00024  -0.00240  -0.00219  -0.00315
   D49        3.12531  -0.00006  -0.00080  -0.00134  -0.00212   3.12319
   D50        3.12629   0.00010  -0.00114   0.00246   0.00136   3.12765
   D51        0.00671   0.00006   0.00259   0.00496   0.00757   0.01428
   D52       -0.00290   0.00015  -0.00073   0.00206   0.00135  -0.00155
   D53       -3.12248   0.00011   0.00300   0.00456   0.00755  -3.11492
   D54        0.00450   0.00001   0.00034   0.00189   0.00227   0.00677
   D55       -3.03237   0.00004   0.00076   0.00608   0.00691  -3.02545
   D56       -3.12319  -0.00002   0.00128   0.00092   0.00219  -3.12100
   D57        0.12313   0.00001   0.00171   0.00511   0.00684   0.12996
   D58        0.00589  -0.00015   0.00098  -0.00095   0.00004   0.00593
   D59        3.13728  -0.00005   0.00058   0.00072   0.00127   3.13855
   D60        3.12537  -0.00011  -0.00277  -0.00347  -0.00622   3.11916
   D61       -0.02642  -0.00001  -0.00317  -0.00180  -0.00498  -0.03140
   D62       -0.00634   0.00009  -0.00081  -0.00056  -0.00139  -0.00773
   D63        3.03388   0.00005  -0.00115  -0.00457  -0.00577   3.02811
   D64       -3.13748  -0.00002  -0.00039  -0.00227  -0.00266  -3.14014
   D65       -0.09727  -0.00006  -0.00073  -0.00628  -0.00704  -0.10430
   D66        2.29929  -0.00008  -0.01129  -0.01596  -0.02729   2.27200
   D67        0.21146  -0.00061  -0.01150  -0.01318  -0.02467   0.18679
   D68       -2.07314   0.00055  -0.01595  -0.01491  -0.03092  -2.10406
   D69       -0.71981  -0.00001  -0.01084  -0.01105  -0.02189  -0.74170
   D70       -2.80764  -0.00055  -0.01105  -0.00827  -0.01927  -2.82692
   D71        1.19094   0.00062  -0.01550  -0.01000  -0.02552   1.16542
   D72       -1.05758   0.00003  -0.00074   0.00095   0.00023  -1.05735
   D73        3.12149   0.00004  -0.00168  -0.00012  -0.00179   3.11970
   D74        1.09263  -0.00003  -0.00111  -0.00042  -0.00151   1.09112
   D75        1.04877   0.00003  -0.00067   0.00093   0.00024   1.04901
   D76       -1.05535   0.00004  -0.00161  -0.00014  -0.00178  -1.05712
   D77       -3.08421  -0.00004  -0.00105  -0.00044  -0.00150  -3.08571
   D78        3.13607   0.00003  -0.00059   0.00089   0.00029   3.13636
   D79        1.03195   0.00003  -0.00153  -0.00018  -0.00173   1.03022
   D80       -0.99691  -0.00004  -0.00097  -0.00049  -0.00145  -0.99836
   D81       -1.69881   0.00016   0.00311  -0.00443  -0.00134  -1.70015
   D82        1.32101   0.00032   0.00328   0.00163   0.00491   1.32592
   D83        0.41377   0.00001   0.00389  -0.00375   0.00014   0.41391
   D84       -2.84959   0.00017   0.00406   0.00231   0.00639  -2.84320
   D85        2.44302   0.00006   0.00309  -0.00412  -0.00105   2.44197
   D86       -0.82034   0.00022   0.00325   0.00194   0.00520  -0.81514
   D87        3.01877   0.00014   0.00131   0.00735   0.00873   3.02750
   D88       -0.13833   0.00016  -0.00133   0.00557   0.00423  -0.13410
   D89       -0.01742  -0.00002   0.00128   0.00210   0.00342  -0.01401
   D90        3.10866  -0.00001  -0.00137   0.00032  -0.00109   3.10757
   D91       -3.03935  -0.00005  -0.00140  -0.00556  -0.00700  -3.04635
   D92        0.12257  -0.00011   0.00229  -0.00447  -0.00220   0.12037
   D93        0.00864   0.00003  -0.00112  -0.00083  -0.00198   0.00666
   D94       -3.11263  -0.00003   0.00257   0.00027   0.00282  -3.10981
   D95        0.02006   0.00001  -0.00098  -0.00263  -0.00364   0.01641
   D96       -2.75413   0.00006  -0.00119   0.00478   0.00347  -2.75066
   D97       -3.10732  -0.00001   0.00145  -0.00101   0.00046  -3.10686
   D98        0.40168   0.00004   0.00124   0.00640   0.00757   0.40925
   D99        0.00364  -0.00003   0.00056  -0.00081  -0.00024   0.00340
   D100       3.12601  -0.00009   0.00140  -0.00001   0.00141   3.12742
   D101       3.12494   0.00003  -0.00312  -0.00192  -0.00507   3.11987
   D102      -0.03587  -0.00003  -0.00229  -0.00113  -0.00343  -0.03930
   D103      -0.01430   0.00002   0.00025   0.00209   0.00235  -0.01195
   D104       2.77180  -0.00045  -0.00086  -0.00690  -0.00773   2.76407
   D105      -3.13636   0.00007  -0.00060   0.00128   0.00067  -3.13569
   D106      -0.35026  -0.00039  -0.00171  -0.00771  -0.00940  -0.35966
   D107       1.26994  -0.00038  -0.00065  -0.00364  -0.00423   1.26571
   D108      -3.05357   0.00038   0.00014  -0.00435  -0.00413  -3.05771
   D109      -0.63525  -0.00038   0.00578  -0.00223   0.00357  -0.63168
   D110      -1.44666  -0.00014  -0.00016   0.00568   0.00553  -1.44112
   D111       0.51302   0.00063   0.00063   0.00497   0.00563   0.51865
   D112       2.93134  -0.00014   0.00628   0.00709   0.01334   2.94468
   D113      -0.78333  -0.00083  -0.00253  -0.00945  -0.01091  -0.79424
   D114       1.77102  -0.00092   0.00556   0.01701   0.02316   1.79418
   D115       2.61367   0.00021   0.04312   0.08652   0.12941   2.74307
   D116      -0.02984   0.00040   0.03708   0.06277   0.09994   0.07009
   D117       2.93721   0.00014   0.00075  -0.02292  -0.02224   2.91497
   D118       1.07842  -0.00053  -0.00034  -0.02483  -0.02525   1.05317
   D119      -1.22366  -0.00050  -0.00194  -0.02521  -0.02718  -1.25084
   D120      -0.77917   0.00001   0.00696   0.00239   0.00910  -0.77007
   D121      -2.63796  -0.00067   0.00587   0.00048   0.00609  -2.63187
   D122       1.34314  -0.00064   0.00428   0.00009   0.00416   1.34731
   D123       3.09214  -0.00018  -0.00282  -0.00873  -0.01154   3.08060
   D124       1.04431   0.00004  -0.00350  -0.00835  -0.01184   1.03247
   D125      -1.08144  -0.00005  -0.00381  -0.00838  -0.01217  -1.09361
   D126      -1.08221  -0.00005  -0.00244  -0.00833  -0.01078  -1.09298
   D127      -3.13004   0.00017  -0.00313  -0.00794  -0.01107  -3.14111
   D128       1.02740   0.00008  -0.00344  -0.00797  -0.01140   1.01600
   D129       0.99962  -0.00023  -0.00156  -0.01029  -0.01187   0.98775
   D130      -1.04821   0.00000  -0.00225  -0.00990  -0.01217  -1.06038
   D131       3.10922  -0.00010  -0.00256  -0.00994  -0.01249   3.09673
   D132      -1.10851  -0.00015  -0.00112  -0.00284  -0.00398  -1.11250
   D133       3.10150   0.00002  -0.00113  -0.00246  -0.00361   3.09789
   D134       1.01216   0.00022  -0.00195  -0.00159  -0.00357   1.00859
   D135       1.02384  -0.00024  -0.00269  -0.00375  -0.00644   1.01741
   D136      -1.04933  -0.00007  -0.00270  -0.00336  -0.00607  -1.05540
   D137      -3.13866   0.00013  -0.00352  -0.00250  -0.00603   3.13850
   D138       3.03702  -0.00025  -0.00280  -0.00325  -0.00605   3.03097
   D139       0.96385  -0.00007  -0.00281  -0.00286  -0.00568   0.95817
   D140      -1.12549   0.00013  -0.00363  -0.00200  -0.00564  -1.13112
   D141       1.25930  -0.00047   0.00398   0.00235   0.00628   1.26558
   D142      -1.81409  -0.00049   0.00136  -0.00063   0.00072  -1.81337
   D143      -2.90743  -0.00005   0.00232   0.00310   0.00539  -2.90204
   D144       0.30236  -0.00007  -0.00029   0.00012  -0.00017   0.30219
   D145      -0.83643  -0.00033   0.00353   0.00141   0.00492  -0.83151
   D146       2.37337  -0.00036   0.00092  -0.00157  -0.00064   2.37272
   D147      -2.88581  -0.00041  -0.01027   0.01557   0.00532  -2.88049
   D148       0.18491  -0.00031  -0.00778   0.01879   0.01103   0.19594
   D149       2.83212   0.00063  -0.00274   0.00207  -0.00067   2.83145
   D150      -0.05696  -0.00020  -0.00100  -0.00157  -0.00257  -0.05953
   D151      -0.23879   0.00059  -0.00530  -0.00103  -0.00632  -0.24511
   D152      -3.12787  -0.00024  -0.00356  -0.00466  -0.00822  -3.13609
   D153       1.73332  -0.00056   0.00518  -0.01394  -0.00885   1.72447
   D154      -2.76094  -0.00018   0.00269  -0.01077  -0.00801  -2.76895
   D155      -0.39310  -0.00024   0.00501  -0.01220  -0.00721  -0.40032
         Item               Value     Threshold  Converged?
 Maximum Force            0.004144     0.000450     NO 
 RMS     Force            0.000523     0.000300     NO 
 Maximum Displacement     0.076643     0.001800     NO 
 RMS     Displacement     0.016390     0.001200     NO 
 Predicted change in Energy=-1.335402D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.135772    0.788329    1.037730
      2          6           0       -4.593545    1.432030   -0.291274
      3          6           0       -4.732336    0.427268   -1.472084
      4          6           0       -3.431372   -0.292831   -1.777502
      5          8           0       -2.475305    0.448827   -2.346303
      6          8           0       -3.257120   -1.511633   -1.473651
      7          6           0       -1.223965    5.015026    1.829084
      8          6           0       -0.815988    4.584380    0.401044
      9          6           0       -0.240222    3.198287    0.361855
     10          6           0       -0.503839    2.097843   -0.436829
     11          7           0        0.757656    2.772566    1.253751
     12          6           0        1.064455    1.467820    0.986141
     13          7           0        0.319206    1.028898   -0.040919
     14          6           0        6.054728    1.138478    1.203702
     15          6           0        5.943105   -0.303828    0.632952
     16          6           0        4.714962   -0.494028   -0.214044
     17          6           0        3.465804   -1.024082    0.067734
     18          7           0        4.604326    0.001441   -1.523323
     19          6           0        3.333523   -0.224849   -1.982494
     20          7           0        2.613015   -0.839379   -1.032896
     21          1           0       -4.798195   -0.036634    1.328604
     22          1           0       -4.141018    1.528459    1.848105
     23          1           0       -3.116197    0.392881    0.950314
     24          1           0       -5.571920    1.910008   -0.148999
     25          1           0       -3.892142    2.226361   -0.580345
     26          1           0       -5.486176   -0.329512   -1.232123
     27          1           0       -5.050181    0.972037   -2.368628
     28          1           0       -1.934060    4.304775    2.271035
     29          1           0       -1.701141    6.000933    1.806608
     30          1           0       -0.357008    5.095293    2.500224
     31          1           0       -1.688844    4.612032   -0.260331
     32          1           0       -0.094845    5.307316   -0.007903
     33          1           0       -1.216594    1.991039   -1.240773
     34          1           0        1.162280    3.335395    1.990979
     35          1           0        1.803041    0.896788    1.523950
     36          1           0        6.113518    1.887303    0.403950
     37          1           0        5.188839    1.377640    1.832870
     38          1           0        6.957890    1.232556    1.817361
     39          1           0        5.909513   -1.020134    1.461216
     40          1           0        6.846256   -0.541397    0.054216
     41          1           0        3.133404   -1.529707    0.960016
     42          1           0        5.351214    0.435201   -2.052048
     43          1           0        2.974586    0.067994   -2.956228
     44          8           0       -0.357006   -0.687731   -2.675993
     45          1           0       -0.294047   -1.309989   -3.419519
     46          1           0       -1.499833   -0.096164   -2.579973
     47          6           0       -2.342070   -1.742317    3.241293
     48          1           0       -2.479757   -1.215447    2.291888
     49          1           0       -3.157925   -2.472847    3.345569
     50          1           0       -2.452431   -1.008585    4.049862
     51          6           0       -0.958452   -2.428799    3.322152
     52          1           0       -0.829902   -2.893833    4.309461
     53          1           0       -0.161794   -1.677533    3.215757
     54          6           0       -0.739693   -3.536545    2.243988
     55          1           0       -1.453692   -4.354459    2.401278
     56          1           0        0.273359   -3.944407    2.334624
     57          6           0       -0.910681   -2.946928    0.856111
     58          8           0        0.004018   -2.167046    0.396200
     59          7           0       -2.040364   -3.199841    0.187501
     60          1           0       -2.358737   -2.636616   -0.632023
     61          1           0       -2.727727   -3.818531    0.600824
     62         30           0        0.532162   -0.820829   -0.966267
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1726721      0.1082930      0.0920876
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2963.0969762559 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19715 LenP2D=   74174.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000580    0.000856   -0.001006 Ang=  -0.17 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48699984     A.U. after   10 cycles
            NFock= 10  Conv=0.65D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19715 LenP2D=   74174.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000012445   -0.000178534    0.000132146
      3        6           0.000041649    0.000186204    0.000366999
      4        6           0.000717933   -0.000224715    0.000122437
      5        8          -0.000623797   -0.000240363   -0.000031846
      6        8           0.000057175    0.000367616   -0.000215581
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000043741   -0.000137869   -0.000253539
      9        6           0.000185085   -0.000025402    0.000006601
     10        6           0.000399219    0.000155687    0.000073137
     11        7          -0.000451226    0.000449596    0.000048755
     12        6           0.000303046   -0.000427852   -0.000409151
     13        7          -0.000558270   -0.000372682    0.000379194
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000136197   -0.000451192   -0.000130908
     16        6           0.000354540    0.001119103   -0.000016003
     17        6          -0.000311699   -0.000353337    0.000209881
     18        7          -0.000045980   -0.000572075   -0.000164713
     19        6           0.000657304    0.000365286   -0.000310251
     20        7          -0.000885171   -0.000893741   -0.000180676
     21        1          -0.000119713   -0.000276170   -0.000037538
     22        1          -0.000096552    0.000154200    0.000085177
     23        1           0.000024298   -0.000090916   -0.000004029
     24        1          -0.000169156    0.000017911    0.000044670
     25        1           0.000124583   -0.000019759   -0.000129473
     26        1          -0.000096856   -0.000047933   -0.000064976
     27        1          -0.000011402    0.000186240   -0.000228826
     28        1           0.000365398    0.000361516   -0.000261300
     29        1           0.000018783    0.000126694    0.000026329
     30        1          -0.000136980    0.000051109   -0.000069984
     31        1           0.000111982   -0.000079960    0.000122074
     32        1          -0.000061309   -0.000098025   -0.000013216
     33        1           0.000017891   -0.000014421    0.000145056
     34        1          -0.000018829    0.000036908    0.000026944
     35        1          -0.000068482    0.000033628   -0.000087609
     36        1          -0.000024046    0.000047299   -0.000172661
     37        1          -0.000016316   -0.000010395    0.000031607
     38        1          -0.000031767   -0.000049010   -0.000016519
     39        1          -0.000015962   -0.000076337    0.000029947
     40        1           0.000025914    0.000031091   -0.000072708
     41        1          -0.000082617    0.000021323    0.000196860
     42        1           0.000113118    0.000231084   -0.000035605
     43        1           0.000011369   -0.000030349   -0.000177798
     44        8          -0.000719730    0.000122172    0.000912934
     45        1           0.000606778   -0.000403920   -0.000895953
     46        1          -0.000195658   -0.000211721    0.000199380
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000152234   -0.000026356    0.000318523
     49        1           0.000878558    0.000460495    0.000060996
     50        1           0.000129131   -0.000340487   -0.000161812
     51        6           0.000385956   -0.000114426    0.000359226
     52        1          -0.000002497    0.000195216   -0.000797108
     53        1          -0.000991191   -0.000495569    0.000007237
     54        6          -0.000184547    0.000387520    0.000263914
     55        1           0.000124413    0.000077901    0.000038505
     56        1          -0.000088932    0.000166642   -0.000188790
     57        6          -0.002274480   -0.003247089    0.002224726
     58        8           0.003582710    0.003091126   -0.000923491
     59        7          -0.002346775    0.000887549   -0.002545885
     60        1           0.000964339   -0.001071535    0.001726323
     61        1          -0.000282398   -0.000185262   -0.000043231
     62       30           0.001386909    0.001318655    0.000063640
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003582710 RMS     0.000659238

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005142656 RMS     0.000383264
 Search for a local minimum.
 Step number  80 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   78   79   80
 DE= -1.31D-04 DEPred=-1.34D-04 R= 9.84D-01
 TightC=F SS=  1.41D+00  RLast= 2.34D-01 DXNew= 1.8981D+00 7.0271D-01
 Trust test= 9.84D-01 RLast= 2.34D-01 DXMaxT set to 1.13D+00
 ITU=  1  1  1  1  1  0  0 -1  0  0  0  0  0  0 -1  1  1  1  1  1
 ITU=  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 ITU= -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00036   0.00116   0.00241   0.00254   0.00259
     Eigenvalues ---    0.00299   0.00327   0.00356   0.00394   0.00558
     Eigenvalues ---    0.00697   0.00783   0.00997   0.01169   0.01219
     Eigenvalues ---    0.01449   0.01691   0.01862   0.02069   0.02199
     Eigenvalues ---    0.02297   0.02345   0.02371   0.02416   0.02481
     Eigenvalues ---    0.02594   0.02608   0.02733   0.02892   0.03113
     Eigenvalues ---    0.03274   0.03326   0.03414   0.03752   0.03842
     Eigenvalues ---    0.03953   0.04033   0.04174   0.04534   0.04631
     Eigenvalues ---    0.04726   0.04794   0.04917   0.05041   0.05241
     Eigenvalues ---    0.05356   0.05374   0.05412   0.05445   0.05476
     Eigenvalues ---    0.05524   0.05559   0.05566   0.05606   0.05654
     Eigenvalues ---    0.05873   0.06812   0.07870   0.08424   0.08560
     Eigenvalues ---    0.08657   0.08876   0.09141   0.09429   0.09537
     Eigenvalues ---    0.10029   0.10396   0.11646   0.12182   0.12452
     Eigenvalues ---    0.12655   0.12883   0.12905   0.13319   0.13859
     Eigenvalues ---    0.14241   0.15143   0.15432   0.15651   0.15775
     Eigenvalues ---    0.15915   0.15971   0.15992   0.15993   0.16001
     Eigenvalues ---    0.16004   0.16021   0.16024   0.16031   0.16052
     Eigenvalues ---    0.16058   0.16092   0.16121   0.16165   0.16517
     Eigenvalues ---    0.16559   0.17011   0.17808   0.18155   0.18997
     Eigenvalues ---    0.19686   0.20966   0.21391   0.22159   0.22638
     Eigenvalues ---    0.22744   0.22887   0.23470   0.23719   0.23931
     Eigenvalues ---    0.24358   0.24647   0.25067   0.26251   0.27465
     Eigenvalues ---    0.28255   0.28501   0.29099   0.29323   0.29718
     Eigenvalues ---    0.30243   0.30689   0.31824   0.32522   0.33183
     Eigenvalues ---    0.34082   0.36532   0.36877   0.36975   0.37104
     Eigenvalues ---    0.37157   0.37205   0.37210   0.37213   0.37218
     Eigenvalues ---    0.37224   0.37227   0.37229   0.37232   0.37236
     Eigenvalues ---    0.37239   0.37255   0.37259   0.37266   0.37268
     Eigenvalues ---    0.37278   0.37299   0.37382   0.37423   0.37666
     Eigenvalues ---    0.37856   0.38100   0.38825   0.39824   0.42920
     Eigenvalues ---    0.43321   0.43934   0.45252   0.47306   0.47612
     Eigenvalues ---    0.47707   0.47825   0.48317   0.50570   0.51201
     Eigenvalues ---    0.57372   0.58500   0.60006   0.60257   0.61161
     Eigenvalues ---    0.67251   0.69662   0.92578   4.115881000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    80   79   78   77
 RFO step:  Lambda=-6.66058276D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.09011    0.25920   -0.51334    0.16403
 Iteration  1 RMS(Cart)=  0.02513637 RMS(Int)=  0.00077252
 Iteration  2 RMS(Cart)=  0.00055047 RMS(Int)=  0.00017134
 Iteration  3 RMS(Cart)=  0.00000123 RMS(Int)=  0.00017134
 Iteration  4 RMS(Cart)=  0.00000137 RMS(Int)=  0.00017134
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00017134
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438  -0.00008   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105  -0.00028   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00012   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383   0.00026   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00043   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691  -0.00041   0.00000   0.00000   0.00000   3.25691
   X14       10.67115   0.00010   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937  -0.00014   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560  -0.00030   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00008   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324  -0.00012   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00016   0.00000   0.00000   0.00000   6.28752
    R1        2.92154  -0.00012  -0.00007   0.00025   0.00020   2.92174
    R2        2.07352   0.00027   0.00017   0.00106   0.00114   2.07466
    R3        2.07399   0.00018   0.00013   0.00053   0.00076   2.07476
    R4        2.07315   0.00006  -0.00008   0.00023   0.00013   2.07328
    R5        2.94162  -0.00010   0.00032  -0.00034  -0.00012   2.94150
    R6        2.07519   0.00016   0.00000   0.00041   0.00040   2.07560
    R7        2.07568   0.00010   0.00012   0.00020   0.00032   2.07600
    R8        2.86861   0.00029  -0.00042   0.00056   0.00011   2.86871
    R9        2.06886   0.00009   0.00006   0.00065   0.00071   2.06957
   R10        2.07146   0.00029   0.00033   0.00064   0.00097   2.07244
   R11        2.52662  -0.00057   0.00005   0.00052   0.00091   2.52754
   R12        2.39643  -0.00033   0.00051  -0.00145  -0.00060   2.39583
   R13        2.15724   0.00009   0.00456   0.00078   0.00522   2.16246
   R14        6.70969  -0.00004   0.02514   0.03055   0.05552   6.76521
   R15        2.92218   0.00013  -0.00032   0.00078   0.00062   2.92280
   R16        2.07355  -0.00057   0.00055  -0.00084  -0.00018   2.07337
   R17        2.07028   0.00011   0.00003   0.00021   0.00008   2.07035
   R18        2.07740  -0.00014   0.00051  -0.00030   0.00017   2.07756
   R19        2.83729  -0.00018  -0.00001  -0.00067  -0.00051   2.83678
   R20        2.07014  -0.00017   0.00019  -0.00025  -0.00006   2.07008
   R21        2.07863  -0.00010   0.00018  -0.00005   0.00013   2.07876
   R22        2.61737  -0.00026   0.00004  -0.00085  -0.00069   2.61667
   R23        2.65403  -0.00026   0.00049  -0.00017   0.00033   2.65436
   R24        2.65693  -0.00024   0.00030  -0.00003   0.00036   2.65728
   R25        2.04034  -0.00013   0.00007   0.00004   0.00011   2.04045
   R26        2.58285   0.00051   0.00000   0.00048   0.00053   2.58338
   R27        1.91227   0.00004   0.00007   0.00011   0.00018   1.91245
   R28        2.53738  -0.00021   0.00016  -0.00046  -0.00028   2.53709
   R29        2.03602  -0.00011   0.00017  -0.00013   0.00004   2.03606
   R30        3.92913  -0.00026  -0.00033  -0.00290  -0.00306   3.92608
   R31        2.93879   0.00016   0.00044  -0.00055  -0.00020   2.93859
   R32        2.07337   0.00016  -0.00014   0.00054   0.00041   2.07378
   R33        2.07252   0.00003   0.00037   0.00011   0.00052   2.07304
   R34        2.07107  -0.00004  -0.00033  -0.00005  -0.00040   2.07066
   R35        2.84208  -0.00029   0.00024  -0.00032  -0.00007   2.84201
   R36        2.07030   0.00007   0.00004   0.00034   0.00038   2.07068
   R37        2.07617   0.00004   0.00009   0.00016   0.00026   2.07642
   R38        2.61899   0.00033   0.00044   0.00047   0.00093   2.61993
   R39        2.65366   0.00013   0.00009   0.00036   0.00044   2.65410
   R40        2.65421  -0.00002   0.00064   0.00080   0.00147   2.65568
   R41        2.03733   0.00019   0.00004   0.00047   0.00051   2.03784
   R42        2.58898  -0.00002  -0.00018  -0.00048  -0.00067   2.58832
   R43        1.91371   0.00019   0.00003   0.00037   0.00040   1.91411
   R44        2.53429   0.00083   0.00000   0.00094   0.00095   2.53524
   R45        2.03771   0.00016   0.00004   0.00031   0.00036   2.03807
   R46        3.93441  -0.00051   0.00076  -0.00096  -0.00017   3.93424
   R47        1.83605   0.00096   0.00004   0.00287   0.00297   1.83902
   R48        2.43857   0.00015  -0.00938  -0.01188  -0.02139   2.41718
   R49        3.65040  -0.00001   0.00058   0.00045   0.00106   3.65146
   R50        2.06830  -0.00030   0.00059  -0.00047   0.00016   2.06845
   R51        2.07884  -0.00097  -0.00059  -0.00248  -0.00311   2.07574
   R52        2.07382  -0.00037   0.00028  -0.00061  -0.00033   2.07349
   R53        2.92279  -0.00058   0.00175  -0.00090   0.00085   2.92363
   R54        2.07660  -0.00081   0.00057  -0.00161  -0.00104   2.07556
   R55        2.07903  -0.00107  -0.00010  -0.00266  -0.00277   2.07626
   R56        2.95027  -0.00042   0.00041  -0.00060  -0.00020   2.95007
   R57        2.07312  -0.00014   0.00099   0.00000   0.00100   2.07412
   R58        2.07082  -0.00019   0.00041  -0.00041   0.00000   2.07081
   R59        2.86784  -0.00039   0.00092  -0.00096  -0.00001   2.86783
   R60        2.43210   0.00514   0.00356   0.00237   0.00597   2.43808
   R61        2.52630   0.00189   0.00072  -0.00058   0.00013   2.52643
   R62        3.75459   0.00031   0.00132   0.00018   0.00154   3.75613
   R63        1.97312  -0.00217   0.00189  -0.00234  -0.00045   1.97267
   R64        1.91421   0.00030   0.00117   0.00098   0.00215   1.91636
    A1        1.94138  -0.00008   0.00061   0.00018   0.00084   1.94222
    A2        1.93107  -0.00006  -0.00023  -0.00033  -0.00062   1.93045
    A3        1.93560   0.00004  -0.00018   0.00014  -0.00003   1.93557
    A4        1.88430   0.00008  -0.00024   0.00008  -0.00017   1.88414
    A5        1.88723  -0.00004   0.00013  -0.00048  -0.00028   1.88695
    A6        1.88216   0.00006  -0.00011   0.00041   0.00024   1.88241
    A7        1.99296   0.00011   0.00069   0.00110   0.00151   1.99448
    A8        1.91098  -0.00010   0.00011  -0.00066  -0.00049   1.91049
    A9        1.91586   0.00007  -0.00085   0.00099   0.00025   1.91611
   A10        1.87527  -0.00003   0.00024  -0.00093  -0.00062   1.87465
   A11        1.90084  -0.00011  -0.00036  -0.00060  -0.00089   1.89995
   A12        1.86320   0.00006   0.00017   0.00000   0.00013   1.86333
   A13        1.96319   0.00039  -0.00076   0.00095   0.00009   1.96328
   A14        1.91911  -0.00014   0.00014   0.00024   0.00033   1.91944
   A15        1.90233  -0.00008   0.00000  -0.00037  -0.00026   1.90207
   A16        1.88211  -0.00008  -0.00014   0.00176   0.00167   1.88377
   A17        1.89621  -0.00015   0.00044  -0.00168  -0.00123   1.89498
   A18        1.89985   0.00004   0.00035  -0.00097  -0.00064   1.89921
   A19        2.02115  -0.00011   0.00119  -0.00229  -0.00092   2.02023
   A20        2.12407   0.00006  -0.00016   0.00190   0.00163   2.12569
   A21        2.13744   0.00005  -0.00105   0.00038  -0.00071   2.13673
   A22        2.01894  -0.00004  -0.00102  -0.00054  -0.00253   2.01640
   A23        1.49951   0.00017  -0.00296  -0.00498  -0.00827   1.49124
   A24        1.94167  -0.00006   0.00004   0.00007   0.00000   1.94167
   A25        1.92473   0.00001  -0.00047   0.00025  -0.00018   1.92455
   A26        1.95634   0.00010  -0.00007  -0.00016  -0.00026   1.95609
   A27        1.88483   0.00001   0.00006  -0.00035  -0.00026   1.88458
   A28        1.88781   0.00001   0.00033   0.00053   0.00081   1.88862
   A29        1.86535  -0.00008   0.00013  -0.00036  -0.00011   1.86525
   A30        1.96316   0.00020   0.00039  -0.00042   0.00033   1.96349
   A31        1.91803  -0.00003   0.00000  -0.00011  -0.00016   1.91786
   A32        1.91057  -0.00002  -0.00040   0.00123   0.00066   1.91123
   A33        1.88925  -0.00009   0.00013  -0.00072  -0.00069   1.88856
   A34        1.92371  -0.00011  -0.00044   0.00020  -0.00034   1.92337
   A35        1.85598   0.00003   0.00033  -0.00019   0.00018   1.85616
   A36        2.31250  -0.00021   0.00011  -0.00049  -0.00036   2.31214
   A37        2.13617   0.00020  -0.00026   0.00031   0.00009   2.13626
   A38        1.83444   0.00001   0.00017   0.00013   0.00024   1.83467
   A39        1.90738   0.00023  -0.00033   0.00041   0.00012   1.90750
   A40        2.25700  -0.00010   0.00050  -0.00043   0.00004   2.25705
   A41        2.11870  -0.00013  -0.00018  -0.00002  -0.00022   2.11848
   A42        1.90129  -0.00013  -0.00001  -0.00040  -0.00039   1.90090
   A43        2.18727   0.00004  -0.00005  -0.00018  -0.00025   2.18703
   A44        2.19424   0.00009   0.00001   0.00056   0.00055   2.19479
   A45        1.91477  -0.00004  -0.00017   0.00029   0.00015   1.91492
   A46        2.16770   0.00005   0.00018  -0.00010   0.00007   2.16777
   A47        2.20067  -0.00001  -0.00003  -0.00013  -0.00018   2.20049
   A48        1.86687  -0.00007   0.00034  -0.00036  -0.00009   1.86678
   A49        2.22813  -0.00013  -0.00104  -0.00684  -0.00780   2.22033
   A50        2.18265   0.00019   0.00069   0.00732   0.00800   2.19065
   A51        1.94906  -0.00010  -0.00025  -0.00030  -0.00053   1.94853
   A52        1.93491   0.00001  -0.00041   0.00004  -0.00037   1.93454
   A53        1.92225  -0.00004  -0.00011   0.00021   0.00013   1.92238
   A54        1.88771   0.00004  -0.00008   0.00005  -0.00008   1.88763
   A55        1.88115   0.00008   0.00074   0.00010   0.00085   1.88200
   A56        1.88672   0.00001   0.00015  -0.00009   0.00005   1.88676
   A57        1.96340  -0.00016   0.00036   0.00078   0.00123   1.96462
   A58        1.90829  -0.00001  -0.00028  -0.00019  -0.00048   1.90781
   A59        1.91226   0.00013  -0.00010   0.00024   0.00010   1.91236
   A60        1.89447   0.00006   0.00012   0.00076   0.00086   1.89532
   A61        1.92546   0.00001  -0.00028  -0.00101  -0.00131   1.92415
   A62        1.85675  -0.00001   0.00017  -0.00065  -0.00047   1.85628
   A63        2.30486  -0.00050   0.00093   0.00068   0.00163   2.30649
   A64        2.14695   0.00031  -0.00083  -0.00045  -0.00130   2.14565
   A65        1.82709   0.00020  -0.00022   0.00057   0.00033   1.82742
   A66        1.91520  -0.00015  -0.00007  -0.00034  -0.00039   1.91481
   A67        2.24662   0.00004   0.00026   0.00073   0.00097   2.24759
   A68        2.12120   0.00011  -0.00022  -0.00032  -0.00056   2.12064
   A69        1.90423   0.00000   0.00036  -0.00052  -0.00017   1.90406
   A70        2.18929   0.00000  -0.00034  -0.00036  -0.00070   2.18858
   A71        2.18937   0.00001  -0.00007   0.00094   0.00086   2.19023
   A72        1.91422  -0.00010   0.00002   0.00079   0.00084   1.91506
   A73        2.17311   0.00002  -0.00015  -0.00075  -0.00092   2.17220
   A74        2.19570   0.00007   0.00012  -0.00001   0.00010   2.19580
   A75        1.86390   0.00004  -0.00005  -0.00055  -0.00064   1.86325
   A76        2.19312  -0.00050  -0.00271  -0.01105  -0.01365   2.17947
   A77        2.15981   0.00041   0.00281   0.00765   0.01037   2.17017
   A78        1.99098   0.00001   0.00420   0.00322   0.00758   1.99856
   A79        2.21851   0.00008   0.00143   0.00379   0.00445   2.22297
   A80        1.95344  -0.00006   0.00210   0.00531   0.00633   1.95977
   A81        1.11843  -0.00009  -0.01178  -0.00968  -0.02129   1.09714
   A82        3.00620   0.00009  -0.00199  -0.00526  -0.00834   2.99786
   A83        1.88452   0.00004   0.00034   0.00254   0.00287   1.88739
   A84        1.88033  -0.00003   0.00003  -0.00148  -0.00148   1.87886
   A85        1.95147   0.00038   0.00017  -0.00037  -0.00022   1.95125
   A86        1.87504   0.00015   0.00084  -0.00112  -0.00025   1.87479
   A87        1.94309  -0.00034  -0.00051   0.00058   0.00009   1.94318
   A88        1.92644  -0.00019  -0.00080  -0.00020  -0.00101   1.92544
   A89        1.91713  -0.00008   0.00072  -0.00242  -0.00173   1.91540
   A90        1.91733  -0.00047   0.00036   0.00236   0.00275   1.92008
   A91        1.98687   0.00074  -0.00180   0.00025  -0.00157   1.98530
   A92        1.86623   0.00016  -0.00017   0.00061   0.00043   1.86666
   A93        1.87949  -0.00035   0.00006  -0.00096  -0.00090   1.87859
   A94        1.89259  -0.00003   0.00093   0.00015   0.00109   1.89367
   A95        1.91643   0.00005  -0.00034  -0.00030  -0.00069   1.91574
   A96        1.91400  -0.00017   0.00043   0.00013   0.00056   1.91456
   A97        1.91783   0.00027   0.00005  -0.00217  -0.00202   1.91581
   A98        1.88843   0.00006   0.00019   0.00040   0.00061   1.88904
   A99        1.92565  -0.00004  -0.00009   0.00236   0.00226   1.92791
   A100       1.90118  -0.00019  -0.00024  -0.00038  -0.00067   1.90051
   A101       2.07391  -0.00037  -0.00019   0.00018   0.00001   2.07392
   A102       2.07042   0.00048  -0.00038   0.00059   0.00019   2.07061
   A103       2.13707  -0.00012   0.00071  -0.00094  -0.00026   2.13681
   A104       2.57652  -0.00061  -0.01107   0.01502   0.00398   2.58050
   A105       2.15096  -0.00069   0.00188  -0.00175   0.00008   2.15104
   A106       2.07703   0.00052  -0.00119   0.00338   0.00213   2.07917
   A107       2.02954   0.00023  -0.00132   0.00311   0.00173   2.03127
   A108       1.69565   0.00026  -0.00023   0.00810   0.00784   1.70350
   A109       1.86029   0.00017   0.00077   0.00161   0.00229   1.86257
   A110       1.84457  -0.00018  -0.00199  -0.00537  -0.00725   1.83732
   A111       2.01788  -0.00004  -0.00040   0.00701   0.00651   2.02439
   A112       1.85624   0.00023  -0.00245   0.00564   0.00321   1.85945
   A113       2.13089  -0.00033   0.00345  -0.01358  -0.01014   2.12076
    D1       -0.96177   0.00007   0.00365   0.00574   0.00935  -0.95242
    D2        1.14143   0.00002   0.00450   0.00480   0.00922   1.15064
    D3       -3.10179   0.00008   0.00428   0.00499   0.00924  -3.09255
    D4       -3.05608   0.00006   0.00370   0.00574   0.00942  -3.04666
    D5       -0.95288   0.00002   0.00455   0.00480   0.00929  -0.94359
    D6        1.08708   0.00007   0.00433   0.00499   0.00931   1.09639
    D7        1.13927  -0.00001   0.00410   0.00535   0.00954   1.14881
    D8       -3.04072  -0.00005   0.00495   0.00441   0.00941  -3.03131
    D9       -1.00075   0.00000   0.00473   0.00460   0.00943  -0.99132
   D10       -1.02851  -0.00009   0.00663  -0.00365   0.00298  -1.02553
   D11        1.06931  -0.00003   0.00606  -0.00062   0.00539   1.07469
   D12       -3.13261  -0.00010   0.00657  -0.00189   0.00465  -3.12797
   D13        3.13169  -0.00001   0.00588  -0.00285   0.00307   3.13476
   D14       -1.05368   0.00005   0.00531   0.00018   0.00548  -1.04820
   D15        1.02758  -0.00002   0.00582  -0.00109   0.00474   1.03232
   D16        1.11968  -0.00001   0.00574  -0.00205   0.00369   1.12337
   D17       -3.06569   0.00006   0.00516   0.00098   0.00610  -3.05959
   D18       -0.98443  -0.00002   0.00567  -0.00029   0.00536  -0.97907
   D19       -1.24589  -0.00017  -0.00339   0.00477   0.00123  -1.24467
   D20        1.86161  -0.00004  -0.00342   0.00472   0.00116   1.86277
   D21        2.91823  -0.00019  -0.00300   0.00267  -0.00038   2.91785
   D22       -0.25745  -0.00007  -0.00303   0.00261  -0.00044  -0.25790
   D23        0.86173  -0.00012  -0.00357   0.00377   0.00012   0.86185
   D24       -2.31395   0.00000  -0.00360   0.00371   0.00006  -2.31389
   D25       -3.13629   0.00002   0.00494   0.00367   0.00828  -3.12801
   D26        0.03969  -0.00011   0.00494   0.00370   0.00829   0.04798
   D27        2.96842  -0.00020  -0.00115   0.00159   0.00011   2.96853
   D28       -0.20955  -0.00007  -0.00113   0.00149   0.00004  -0.20951
   D29       -1.41657  -0.00010  -0.06254  -0.09709  -0.15958  -1.57615
   D30        1.01649  -0.00007   0.00394  -0.00203   0.00256   1.01905
   D31       -0.98312  -0.00005   0.00866   0.00124   0.00992  -0.97320
   D32        1.12299  -0.00005   0.00908  -0.00004   0.00915   1.13214
   D33       -3.12794  -0.00004   0.00924   0.00038   0.00965  -3.11829
   D34       -3.07407  -0.00003   0.00886   0.00146   0.01036  -3.06371
   D35       -0.96796  -0.00003   0.00929   0.00019   0.00959  -0.95837
   D36        1.06429  -0.00002   0.00945   0.00061   0.01009   1.07438
   D37        1.13312   0.00000   0.00906   0.00186   0.01078   1.14390
   D38       -3.04396   0.00000   0.00949   0.00058   0.01001  -3.03395
   D39       -1.01171   0.00001   0.00965   0.00100   0.01052  -1.00119
   D40        2.28308   0.00001   0.00268  -0.00497  -0.00217   2.28091
   D41       -0.84229   0.00001   0.00052   0.00029   0.00088  -0.84141
   D42        0.16050  -0.00002   0.00234  -0.00406  -0.00170   0.15880
   D43       -2.96487  -0.00002   0.00018   0.00120   0.00135  -2.96352
   D44       -1.86267   0.00005   0.00212  -0.00354  -0.00134  -1.86401
   D45        1.29514   0.00005  -0.00004   0.00173   0.00171   1.29685
   D46       -3.13056  -0.00003  -0.00129   0.00580   0.00438  -3.12617
   D47       -0.00422  -0.00005  -0.00171   0.00254   0.00081  -0.00340
   D48       -0.00315  -0.00003   0.00059   0.00121   0.00171  -0.00144
   D49        3.12319  -0.00005   0.00017  -0.00206  -0.00185   3.12133
   D50        3.12765   0.00010  -0.00018  -0.00003  -0.00012   3.12753
   D51        0.01428   0.00001   0.00215   0.00074   0.00293   0.01721
   D52       -0.00155   0.00010  -0.00183   0.00399   0.00221   0.00066
   D53       -3.11492   0.00001   0.00050   0.00477   0.00526  -3.10966
   D54        0.00677  -0.00005   0.00087  -0.00601  -0.00506   0.00171
   D55       -3.02545   0.00004   0.00087  -0.00779  -0.00675  -3.03221
   D56       -3.12100  -0.00003   0.00124  -0.00304  -0.00183  -3.12282
   D57        0.12996   0.00005   0.00125  -0.00482  -0.00352   0.12644
   D58        0.00593  -0.00014   0.00246  -0.00799  -0.00553   0.00040
   D59        3.13855  -0.00006   0.00021  -0.00085  -0.00069   3.13786
   D60        3.11916  -0.00005   0.00012  -0.00879  -0.00861   3.11055
   D61       -0.03140   0.00003  -0.00213  -0.00165  -0.00378  -0.03518
   D62       -0.00773   0.00011  -0.00203   0.00854   0.00645  -0.00128
   D63        3.02811   0.00001  -0.00217   0.00915   0.00686   3.03498
   D64       -3.14014   0.00004   0.00027   0.00123   0.00150  -3.13864
   D65       -0.10430  -0.00007   0.00013   0.00185   0.00192  -0.10239
   D66        2.27200  -0.00015  -0.00586   0.01897   0.01302   2.28503
   D67        0.18679  -0.00026  -0.00558   0.00749   0.00189   0.18868
   D68       -2.10406   0.00014  -0.00901   0.02650   0.01739  -2.08667
   D69       -0.74170  -0.00003  -0.00581   0.01756   0.01176  -0.72994
   D70       -2.82692  -0.00014  -0.00552   0.00608   0.00063  -2.82629
   D71        1.16542   0.00026  -0.00896   0.02509   0.01613   1.18155
   D72       -1.05735   0.00001   0.00307   0.00444   0.00754  -1.04980
   D73        3.11970   0.00005   0.00287   0.00311   0.00599   3.12570
   D74        1.09112   0.00000   0.00288   0.00386   0.00678   1.09790
   D75        1.04901   0.00000   0.00251   0.00432   0.00683   1.05584
   D76       -1.05712   0.00004   0.00232   0.00299   0.00528  -1.05185
   D77       -3.08571  -0.00001   0.00233   0.00374   0.00606  -3.07965
   D78        3.13636   0.00000   0.00237   0.00437   0.00673  -3.14010
   D79        1.03022   0.00004   0.00218   0.00303   0.00518   1.03540
   D80       -0.99836  -0.00002   0.00219   0.00379   0.00597  -0.99240
   D81       -1.70015   0.00008   0.00315   0.02228   0.02539  -1.67477
   D82        1.32592   0.00022   0.00165   0.03312   0.03477   1.36069
   D83        0.41391   0.00000   0.00311   0.02306   0.02615   0.44006
   D84       -2.84320   0.00014   0.00161   0.03390   0.03554  -2.80766
   D85        2.44197   0.00003   0.00323   0.02215   0.02535   2.46733
   D86       -0.81514   0.00017   0.00173   0.03300   0.03473  -0.78040
   D87        3.02750  -0.00002   0.00066   0.00494   0.00566   3.03317
   D88       -0.13410   0.00015  -0.00161   0.00891   0.00729  -0.12681
   D89       -0.01401  -0.00016   0.00200  -0.00440  -0.00237  -0.01638
   D90        3.10757   0.00001  -0.00027  -0.00043  -0.00075   3.10683
   D91       -3.04635   0.00006  -0.00120  -0.00345  -0.00470  -3.05105
   D92        0.12037  -0.00010   0.00194  -0.00597  -0.00405   0.11631
   D93        0.00666   0.00012  -0.00227   0.00489   0.00260   0.00926
   D94       -3.10981  -0.00003   0.00087   0.00238   0.00324  -3.10657
   D95        0.01641   0.00013  -0.00101   0.00233   0.00129   0.01770
   D96       -2.75066   0.00016  -0.00190   0.01076   0.00868  -2.74198
   D97       -3.10686  -0.00002   0.00106  -0.00132  -0.00022  -3.10708
   D98        0.40925   0.00001   0.00017   0.00711   0.00718   0.41643
   D99        0.00340  -0.00004   0.00175  -0.00366  -0.00190   0.00150
   D100       3.12742  -0.00012   0.00122  -0.00193  -0.00069   3.12673
   D101       3.11987   0.00011  -0.00139  -0.00116  -0.00258   3.11729
   D102      -0.03930   0.00003  -0.00192   0.00056  -0.00136  -0.04066
   D103      -0.01195  -0.00006  -0.00046   0.00083   0.00039  -0.01157
   D104       2.76407  -0.00033  -0.00104  -0.01237  -0.01339   2.75068
   D105      -3.13569   0.00002   0.00007  -0.00091  -0.00083  -3.13652
   D106      -0.35966  -0.00024  -0.00050  -0.01411  -0.01461  -0.37427
   D107       1.26571  -0.00026   0.00117  -0.02261  -0.02133   1.24437
   D108      -3.05771   0.00008   0.00181  -0.01380  -0.01193  -3.06963
   D109      -0.63168  -0.00020   0.00396  -0.02104  -0.01712  -0.64880
   D110      -1.44112  -0.00011   0.00098  -0.01019  -0.00916  -1.45028
   D111       0.51865   0.00023   0.00161  -0.00138   0.00025   0.51890
   D112       2.94468  -0.00005   0.00376  -0.00862  -0.00495   2.93973
   D113      -0.79424   0.00017  -0.00155   0.00327   0.00323  -0.79101
   D114       1.79418   0.00021   0.01411   0.03100   0.04607   1.84025
   D115       2.74307  -0.00001   0.07164   0.10031   0.17167   2.91475
   D116       0.07009  -0.00009   0.05877   0.07720   0.13603   0.20612
   D117       2.91497  -0.00002  -0.01569  -0.03142  -0.04726   2.86771
   D118       1.05317  -0.00041  -0.01570  -0.04527  -0.06106   0.99211
   D119      -1.25084  -0.00036  -0.01527  -0.04731  -0.06249  -1.31333
   D120      -0.77007   0.00004   0.00028  -0.00472  -0.00485  -0.77493
   D121      -2.63187  -0.00035   0.00027  -0.01856  -0.01866  -2.65053
   D122       1.34731  -0.00030   0.00071  -0.02061  -0.02008   1.32722
   D123       3.08060  -0.00005  -0.00291  -0.00782  -0.01074   3.06985
   D124       1.03247   0.00007  -0.00333  -0.00853  -0.01188   1.02059
   D125      -1.09361  -0.00006  -0.00355  -0.01066  -0.01423  -1.10784
   D126      -1.09298   0.00002  -0.00273  -0.00442  -0.00714  -1.10013
   D127      -3.14111   0.00015  -0.00314  -0.00513  -0.00827   3.13380
   D128       1.01600   0.00002  -0.00336  -0.00725  -0.01063   1.00536
   D129       0.98775  -0.00013  -0.00251  -0.00558  -0.00806   0.97969
   D130      -1.06038  -0.00001  -0.00293  -0.00629  -0.00919  -1.06957
   D131       3.09673  -0.00014  -0.00315  -0.00841  -0.01155   3.08518
   D132      -1.11250  -0.00016   0.00083   0.00569   0.00655  -1.10595
   D133       3.09789  -0.00017   0.00054   0.00530   0.00588   3.10377
   D134       1.00859   0.00000   0.00054   0.00703   0.00761   1.01621
   D135       1.01741  -0.00004   0.00060   0.00208   0.00268   1.02008
   D136      -1.05540  -0.00004   0.00031   0.00169   0.00202  -1.05338
   D137       3.13850   0.00012   0.00031   0.00342   0.00374  -3.14095
   D138       3.03097  -0.00004   0.00090   0.00237   0.00327   3.03424
   D139       0.95817  -0.00005   0.00061   0.00198   0.00261   0.96078
   D140      -1.13112   0.00012   0.00061   0.00371   0.00434  -1.12679
   D141       1.26558  -0.00034   0.00148   0.00899   0.01052   1.27610
   D142      -1.81337  -0.00017  -0.00069   0.01211   0.01144  -1.80194
   D143      -2.90204  -0.00012   0.00103   0.00872   0.00980  -2.89224
   D144       0.30219   0.00005  -0.00114   0.01184   0.01072   0.31291
   D145      -0.83151  -0.00019   0.00107   0.01038   0.01147  -0.82004
   D146       2.37272  -0.00002  -0.00109   0.01350   0.01239   2.38511
   D147      -2.88049   0.00002   0.00274  -0.02031  -0.01763  -2.89813
   D148       0.19594  -0.00014   0.00495  -0.02350  -0.01857   0.17737
   D149       2.83145   0.00017   0.00218   0.00904   0.01125   2.84270
   D150      -0.05953  -0.00010   0.00543  -0.01423  -0.00878  -0.06831
   D151      -0.24511   0.00035  -0.00003   0.01223   0.01219  -0.23292
   D152      -3.13609   0.00008   0.00322  -0.01103  -0.00784   3.13925
   D153       1.72447  -0.00022  -0.00290   0.01287   0.01006   1.73453
   D154      -2.76895   0.00007  -0.00474   0.02182   0.01716  -2.75179
   D155      -0.40032  -0.00006  -0.00460   0.02528   0.02055  -0.37976
         Item               Value     Threshold  Converged?
 Maximum Force            0.005137     0.000450     NO 
 RMS     Force            0.000387     0.000300     NO 
 Maximum Displacement     0.095933     0.001800     NO 
 RMS     Displacement     0.025126     0.001200     NO 
 Predicted change in Energy=-9.731665D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.153058    0.759542    1.034842
      2          6           0       -4.598448    1.415728   -0.292386
      3          6           0       -4.734386    0.422607   -1.483249
      4          6           0       -3.436195   -0.304558   -1.783970
      5          8           0       -2.469627    0.436503   -2.336709
      6          8           0       -3.272251   -1.527252   -1.491566
      7          6           0       -1.261291    5.000286    1.824532
      8          6           0       -0.852857    4.573725    0.395042
      9          6           0       -0.255036    3.197319    0.355015
     10          6           0       -0.506365    2.091469   -0.439514
     11          7           0        0.753178    2.788563    1.243493
     12          6           0        1.079482    1.488326    0.975572
     13          7           0        0.332362    1.034584   -0.043461
     14          6           0        6.035320    1.152255    1.232737
     15          6           0        5.943930   -0.285644    0.647734
     16          6           0        4.721727   -0.484858   -0.205689
     17          6           0        3.469123   -1.010577    0.071296
     18          7           0        4.626609   -0.013338   -1.525241
     19          6           0        3.360732   -0.245603   -1.993889
     20          7           0        2.628173   -0.843486   -1.042174
     21          1           0       -4.815760   -0.071132    1.310723
     22          1           0       -4.169874    1.491847    1.852683
     23          1           0       -3.131157    0.368434    0.954488
     24          1           0       -5.575765    1.897126   -0.152743
     25          1           0       -3.891353    2.209126   -0.570596
     26          1           0       -5.497805   -0.329579   -1.257846
     27          1           0       -5.038864    0.978446   -2.378266
     28          1           0       -1.949892    4.274327    2.274659
     29          1           0       -1.763812    5.973545    1.801177
     30          1           0       -0.391471    5.106169    2.488520
     31          1           0       -1.729280    4.585456   -0.262021
     32          1           0       -0.145473    5.307297   -0.019145
     33          1           0       -1.222331    1.971807   -1.238862
     34          1           0        1.149779    3.358007    1.980132
     35          1           0        1.829594    0.929573    1.510362
     36          1           0        6.079656    1.909707    0.439905
     37          1           0        5.167379    1.371540    1.866783
     38          1           0        6.938482    1.253940    1.844799
     39          1           0        5.918212   -1.010145    1.469391
     40          1           0        6.851714   -0.505996    0.069180
     41          1           0        3.125682   -1.500746    0.968336
     42          1           0        5.380962    0.408652   -2.053298
     43          1           0        3.013687    0.030833   -2.976896
     44          8           0       -0.357829   -0.690975   -2.671333
     45          1           0       -0.271910   -1.293665   -3.430571
     46          1           0       -1.497609   -0.118546   -2.574570
     47          6           0       -2.356062   -1.757930    3.250777
     48          1           0       -2.499167   -1.221251    2.307593
     49          1           0       -3.158834   -2.501559    3.346316
     50          1           0       -2.479220   -1.034975    4.066931
     51          6           0       -0.961072   -2.422511    3.327698
     52          1           0       -0.825567   -2.887762    4.313362
     53          1           0       -0.175676   -1.661498    3.221964
     54          6           0       -0.730022   -3.526115    2.248007
     55          1           0       -1.436225   -4.351694    2.404123
     56          1           0        0.287266   -3.923467    2.337852
     57          6           0       -0.905238   -2.933001    0.862153
     58          8           0        0.010289   -2.150038    0.400278
     59          7           0       -2.037381   -3.183227    0.196558
     60          1           0       -2.353018   -2.623872   -0.626366
     61          1           0       -2.722619   -3.808807    0.605810
     62         30           0        0.547777   -0.813048   -0.968791
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1728910      0.1078906      0.0919930
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2961.6271217425 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19706 LenP2D=   74155.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.66D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.000681    0.000981   -0.001480 Ang=   0.22 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48706423     A.U. after   10 cycles
            NFock= 10  Conv=0.90D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19706 LenP2D=   74155.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000186797   -0.000058062    0.000032150
      3        6          -0.000240630    0.000057043    0.000128706
      4        6           0.000899126    0.000891212   -0.000247199
      5        8          -0.002154004   -0.000648853    0.000022475
      6        8           0.000110568   -0.000375744    0.000440863
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000075830   -0.000009618   -0.000293364
      9        6           0.000213478   -0.000042220    0.000409099
     10        6           0.000003091   -0.000059069    0.000187894
     11        7          -0.000220560    0.000338504   -0.000224475
     12        6          -0.000230130   -0.000521723    0.000265103
     13        7           0.000163780    0.000174699   -0.000360442
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000124899   -0.000636025    0.000178415
     16        6           0.000319638    0.000438004   -0.000308255
     17        6          -0.000009072    0.000109471   -0.000074227
     18        7          -0.000186600   -0.000480056    0.000296715
     19        6           0.000079494    0.000137038   -0.000585881
     20        7          -0.000400800   -0.000480932    0.000201449
     21        1           0.000087772    0.000046562   -0.000182048
     22        1          -0.000023423   -0.000051065   -0.000065598
     23        1          -0.000007517   -0.000080487   -0.000037914
     24        1          -0.000049565   -0.000001402    0.000039813
     25        1           0.000060065   -0.000050234    0.000019246
     26        1           0.000167178    0.000013186   -0.000038357
     27        1          -0.000021130    0.000071073    0.000067178
     28        1           0.000311444    0.000329867   -0.000234578
     29        1           0.000071535    0.000122687    0.000031787
     30        1          -0.000209199   -0.000022843   -0.000089389
     31        1           0.000090745   -0.000045315    0.000100243
     32        1          -0.000160598   -0.000046498    0.000038985
     33        1           0.000007970   -0.000033037    0.000084600
     34        1           0.000138044    0.000006497   -0.000131237
     35        1          -0.000111748    0.000068197   -0.000067403
     36        1          -0.000016045   -0.000043153   -0.000028539
     37        1           0.000137383   -0.000037694   -0.000037148
     38        1           0.000055458   -0.000028877    0.000076009
     39        1           0.000001790   -0.000004796   -0.000035831
     40        1          -0.000058223    0.000067143   -0.000029627
     41        1           0.000052219    0.000055469    0.000052157
     42        1          -0.000072764    0.000233070    0.000003932
     43        1           0.000021413   -0.000039197   -0.000015982
     44        8           0.000852545   -0.002018650   -0.000479937
     45        1           0.000214570    0.000659941    0.000489481
     46        1           0.000274008    0.000910742    0.000257395
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000305038   -0.000293859    0.000353805
     49        1           0.000120790   -0.000170315   -0.000048987
     50        1           0.000093960   -0.000229733   -0.000038189
     51        6          -0.000740518   -0.000840558    0.000402213
     52        1           0.000066856    0.000067313   -0.000421992
     53        1          -0.000450648    0.000159802   -0.000098989
     54        6          -0.000000371    0.000502186    0.000081524
     55        1           0.000357619    0.000354746   -0.000190390
     56        1          -0.000141849    0.000141133   -0.000168189
     57        6          -0.000336723   -0.001942790    0.001111036
     58        8           0.001058650    0.001102680    0.000124795
     59        7          -0.002004855    0.000428903   -0.002143914
     60        1           0.000410643   -0.001196674    0.001195670
     61        1           0.000420436    0.000627003   -0.000315403
     62       30           0.001039881    0.001061830    0.000060804
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002154004 RMS     0.000479704

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001693917 RMS     0.000325790
 Search for a local minimum.
 Step number  81 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   79   80   81
 DE= -6.44D-05 DEPred=-9.73D-05 R= 6.62D-01
 TightC=F SS=  1.41D+00  RLast= 3.26D-01 DXNew= 1.8981D+00 9.7746D-01
 Trust test= 6.62D-01 RLast= 3.26D-01 DXMaxT set to 1.13D+00
 ITU=  1  1  1  1  1  1  0  0 -1  0  0  0  0  0  0 -1  1  1  1  1
 ITU=  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0
     Eigenvalues ---    0.00044   0.00134   0.00243   0.00255   0.00257
     Eigenvalues ---    0.00312   0.00323   0.00354   0.00407   0.00551
     Eigenvalues ---    0.00760   0.00815   0.00842   0.01149   0.01228
     Eigenvalues ---    0.01459   0.01695   0.01867   0.02065   0.02206
     Eigenvalues ---    0.02298   0.02350   0.02368   0.02401   0.02507
     Eigenvalues ---    0.02607   0.02642   0.02735   0.02898   0.03141
     Eigenvalues ---    0.03235   0.03307   0.03377   0.03715   0.03845
     Eigenvalues ---    0.03988   0.04051   0.04178   0.04576   0.04610
     Eigenvalues ---    0.04728   0.04779   0.04948   0.05029   0.05263
     Eigenvalues ---    0.05355   0.05371   0.05407   0.05449   0.05477
     Eigenvalues ---    0.05524   0.05560   0.05588   0.05608   0.05644
     Eigenvalues ---    0.05872   0.06818   0.07849   0.08380   0.08549
     Eigenvalues ---    0.08660   0.08872   0.09131   0.09447   0.09539
     Eigenvalues ---    0.10077   0.10406   0.11760   0.12110   0.12452
     Eigenvalues ---    0.12635   0.12890   0.12941   0.13320   0.13788
     Eigenvalues ---    0.14149   0.15229   0.15473   0.15628   0.15769
     Eigenvalues ---    0.15946   0.15965   0.15990   0.15995   0.16003
     Eigenvalues ---    0.16010   0.16020   0.16022   0.16028   0.16052
     Eigenvalues ---    0.16058   0.16093   0.16130   0.16162   0.16543
     Eigenvalues ---    0.16605   0.17039   0.17815   0.18144   0.19152
     Eigenvalues ---    0.19341   0.20966   0.21434   0.22190   0.22615
     Eigenvalues ---    0.22735   0.22884   0.23499   0.23726   0.23983
     Eigenvalues ---    0.24458   0.24641   0.25140   0.26183   0.27601
     Eigenvalues ---    0.28262   0.28432   0.29075   0.29241   0.29843
     Eigenvalues ---    0.30293   0.30707   0.32064   0.32527   0.33182
     Eigenvalues ---    0.34025   0.36140   0.36878   0.36931   0.37028
     Eigenvalues ---    0.37159   0.37197   0.37210   0.37216   0.37218
     Eigenvalues ---    0.37225   0.37227   0.37231   0.37233   0.37236
     Eigenvalues ---    0.37239   0.37252   0.37258   0.37268   0.37268
     Eigenvalues ---    0.37284   0.37302   0.37357   0.37462   0.37515
     Eigenvalues ---    0.37683   0.37872   0.38657   0.39897   0.42778
     Eigenvalues ---    0.43543   0.43847   0.45661   0.47403   0.47542
     Eigenvalues ---    0.47704   0.47807   0.48480   0.50588   0.51223
     Eigenvalues ---    0.58118   0.59240   0.60025   0.61038   0.61290
     Eigenvalues ---    0.64640   0.67292   0.79006   4.118301000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    81   80   79   78   77
 RFO step:  Lambda=-5.43264925D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.80472    0.65667   -0.67764   -0.10800    0.32424
 Iteration  1 RMS(Cart)=  0.01208591 RMS(Int)=  0.00020549
 Iteration  2 RMS(Cart)=  0.00032853 RMS(Int)=  0.00010718
 Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00010718
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438   0.00003   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105  -0.00020   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00006   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383   0.00016   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00026   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691  -0.00034   0.00000   0.00000   0.00000   3.25691
   X14       10.67115   0.00035   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937  -0.00027   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00002   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908  -0.00118   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324  -0.00110   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00002   0.00000   0.00000   0.00000   6.28752
    R1        2.92174  -0.00036  -0.00136   0.00047  -0.00098   2.92076
    R2        2.07466  -0.00013  -0.00040   0.00016  -0.00016   2.07450
    R3        2.07476  -0.00008  -0.00007  -0.00012  -0.00025   2.07451
    R4        2.07328   0.00002   0.00005   0.00008   0.00016   2.07344
    R5        2.94150  -0.00019  -0.00087   0.00029  -0.00052   2.94098
    R6        2.07560   0.00004   0.00011  -0.00006   0.00005   2.07565
    R7        2.07600   0.00000  -0.00004   0.00001  -0.00003   2.07598
    R8        2.86871   0.00028   0.00028   0.00020   0.00053   2.86924
    R9        2.06957  -0.00014  -0.00031   0.00008  -0.00024   2.06933
   R10        2.07244  -0.00002   0.00010   0.00000   0.00009   2.07253
   R11        2.52754  -0.00102   0.00001  -0.00063  -0.00071   2.52683
   R12        2.39583   0.00051   0.00052  -0.00089  -0.00055   2.39528
   R13        2.16246   0.00105   0.00012   0.00018   0.00049   2.16295
   R14        6.76521   0.00017   0.01591   0.00385   0.01971   6.78492
   R15        2.92280   0.00010  -0.00016  -0.00011  -0.00037   2.92243
   R16        2.07337  -0.00051  -0.00112  -0.00041  -0.00153   2.07183
   R17        2.07035   0.00008   0.00005   0.00017   0.00028   2.07064
   R18        2.07756  -0.00021  -0.00045  -0.00022  -0.00067   2.07689
   R19        2.83678   0.00012   0.00026  -0.00034  -0.00014   2.83664
   R20        2.07008  -0.00014  -0.00025  -0.00014  -0.00039   2.06969
   R21        2.07876  -0.00016  -0.00027  -0.00006  -0.00033   2.07843
   R22        2.61667   0.00003   0.00024  -0.00036  -0.00016   2.61651
   R23        2.65436  -0.00028  -0.00025  -0.00037  -0.00063   2.65373
   R24        2.65728  -0.00015  -0.00032  -0.00022  -0.00057   2.65671
   R25        2.04045  -0.00007  -0.00023  -0.00007  -0.00030   2.04016
   R26        2.58338   0.00032   0.00070   0.00026   0.00093   2.58431
   R27        1.91245  -0.00005  -0.00005  -0.00001  -0.00006   1.91239
   R28        2.53709  -0.00008   0.00003  -0.00015  -0.00013   2.53696
   R29        2.03606  -0.00014  -0.00026  -0.00009  -0.00035   2.03571
   R30        3.92608   0.00005  -0.00026  -0.00012  -0.00045   3.92563
   R31        2.93859   0.00014   0.00006   0.00040   0.00057   2.93916
   R32        2.07378  -0.00001  -0.00015   0.00028   0.00009   2.07387
   R33        2.07304  -0.00014  -0.00018  -0.00022  -0.00040   2.07265
   R34        2.07066   0.00009   0.00000   0.00027   0.00025   2.07092
   R35        2.84201  -0.00025  -0.00067  -0.00006  -0.00071   2.84130
   R36        2.07068  -0.00002  -0.00013   0.00002  -0.00011   2.07057
   R37        2.07642  -0.00006   0.00002  -0.00005  -0.00003   2.07639
   R38        2.61993  -0.00026  -0.00020  -0.00007  -0.00021   2.61971
   R39        2.65410  -0.00011  -0.00015   0.00001  -0.00017   2.65394
   R40        2.65568  -0.00025  -0.00041   0.00001  -0.00037   2.65530
   R41        2.03784   0.00000  -0.00009   0.00024   0.00015   2.03799
   R42        2.58832   0.00005   0.00012  -0.00006   0.00003   2.58835
   R43        1.91411   0.00002   0.00004   0.00012   0.00016   1.91427
   R44        2.53524   0.00028   0.00068   0.00029   0.00097   2.53622
   R45        2.03807   0.00000  -0.00002   0.00010   0.00008   2.03815
   R46        3.93424  -0.00055  -0.00236  -0.00106  -0.00340   3.93084
   R47        1.83902  -0.00094  -0.00156  -0.00034  -0.00181   1.83722
   R48        2.41718   0.00129   0.00671   0.00268   0.00958   2.42676
   R49        3.65146  -0.00036  -0.00087  -0.00006  -0.00091   3.65055
   R50        2.06845  -0.00045  -0.00070  -0.00058  -0.00120   2.06725
   R51        2.07574   0.00002   0.00063  -0.00109  -0.00056   2.07517
   R52        2.07349  -0.00020  -0.00063  -0.00031  -0.00092   2.07257
   R53        2.92363  -0.00080  -0.00039  -0.00232  -0.00272   2.92091
   R54        2.07556  -0.00042  -0.00018  -0.00136  -0.00154   2.07403
   R55        2.07626  -0.00023   0.00051  -0.00185  -0.00134   2.07492
   R56        2.95007  -0.00007  -0.00041  -0.00131  -0.00175   2.94832
   R57        2.07412  -0.00052  -0.00160   0.00022  -0.00138   2.07274
   R58        2.07081  -0.00022  -0.00024  -0.00045  -0.00069   2.07012
   R59        2.86783  -0.00042  -0.00082  -0.00167  -0.00241   2.86542
   R60        2.43808   0.00166   0.00373   0.00054   0.00438   2.44245
   R61        2.52643   0.00169   0.00233  -0.00061   0.00172   2.52814
   R62        3.75613   0.00010   0.00113   0.00037   0.00160   3.75773
   R63        1.97267  -0.00169  -0.00384  -0.00084  -0.00468   1.96799
   R64        1.91636  -0.00078  -0.00154   0.00032  -0.00123   1.91514
    A1        1.94222  -0.00021  -0.00120  -0.00025  -0.00146   1.94077
    A2        1.93045   0.00004   0.00026   0.00031   0.00063   1.93109
    A3        1.93557   0.00001   0.00020  -0.00009   0.00013   1.93570
    A4        1.88414   0.00010   0.00023   0.00029   0.00050   1.88464
    A5        1.88695   0.00003  -0.00011  -0.00037  -0.00056   1.88639
    A6        1.88241   0.00004   0.00066   0.00013   0.00080   1.88321
    A7        1.99448  -0.00026  -0.00050  -0.00001  -0.00031   1.99417
    A8        1.91049   0.00005   0.00010   0.00001   0.00006   1.91055
    A9        1.91611   0.00005  -0.00040   0.00029  -0.00019   1.91592
   A10        1.87465   0.00010   0.00034  -0.00012   0.00017   1.87482
   A11        1.89995   0.00008  -0.00006  -0.00036  -0.00047   1.89948
   A12        1.86333  -0.00001   0.00062   0.00019   0.00083   1.86416
   A13        1.96328   0.00025   0.00063   0.00021   0.00098   1.96426
   A14        1.91944  -0.00001   0.00083  -0.00063   0.00023   1.91967
   A15        1.90207  -0.00013  -0.00042   0.00001  -0.00052   1.90155
   A16        1.88377  -0.00017  -0.00075   0.00009  -0.00070   1.88307
   A17        1.89498   0.00001  -0.00011   0.00009  -0.00005   1.89493
   A18        1.89921   0.00005  -0.00023   0.00025   0.00005   1.89925
   A19        2.02023   0.00018  -0.00056   0.00067  -0.00014   2.02010
   A20        2.12569  -0.00008   0.00067   0.00004   0.00079   2.12648
   A21        2.13673  -0.00009  -0.00007  -0.00078  -0.00063   2.13610
   A22        2.01640  -0.00022   0.00107  -0.00068   0.00150   2.01790
   A23        1.49124   0.00025  -0.00146   0.00035  -0.00116   1.49008
   A24        1.94167  -0.00005  -0.00015   0.00008  -0.00003   1.94164
   A25        1.92455   0.00001  -0.00046   0.00001  -0.00046   1.92409
   A26        1.95609   0.00011   0.00043   0.00001   0.00047   1.95656
   A27        1.88458   0.00002   0.00020   0.00007   0.00023   1.88481
   A28        1.88862  -0.00002   0.00025  -0.00005   0.00020   1.88882
   A29        1.86525  -0.00008  -0.00027  -0.00011  -0.00043   1.86482
   A30        1.96349   0.00026   0.00163  -0.00064   0.00088   1.96437
   A31        1.91786  -0.00006  -0.00016  -0.00013  -0.00026   1.91760
   A32        1.91123  -0.00011  -0.00064   0.00036  -0.00025   1.91098
   A33        1.88856  -0.00007  -0.00004  -0.00023  -0.00024   1.88832
   A34        1.92337  -0.00008  -0.00085   0.00046  -0.00036   1.92301
   A35        1.85616   0.00003  -0.00004   0.00023   0.00018   1.85634
   A36        2.31214  -0.00019  -0.00083  -0.00074  -0.00157   2.31057
   A37        2.13626   0.00025   0.00098   0.00065   0.00161   2.13787
   A38        1.83467  -0.00005  -0.00013   0.00012   0.00000   1.83467
   A39        1.90750   0.00016   0.00033   0.00002   0.00033   1.90783
   A40        2.25705  -0.00005  -0.00005  -0.00036  -0.00040   2.25665
   A41        2.11848  -0.00011  -0.00026   0.00032   0.00008   2.11856
   A42        1.90090   0.00000  -0.00006  -0.00003  -0.00009   1.90081
   A43        2.18703   0.00001   0.00008   0.00004   0.00016   2.18718
   A44        2.19479  -0.00002  -0.00002  -0.00009  -0.00007   2.19473
   A45        1.91492  -0.00003  -0.00002  -0.00019  -0.00023   1.91468
   A46        2.16777   0.00001   0.00032  -0.00018   0.00015   2.16792
   A47        2.20049   0.00002  -0.00030   0.00036   0.00007   2.20056
   A48        1.86678  -0.00008  -0.00013   0.00008  -0.00003   1.86676
   A49        2.22033   0.00009   0.00095  -0.00112  -0.00018   2.22015
   A50        2.19065   0.00000  -0.00099   0.00111   0.00011   2.19075
   A51        1.94853  -0.00006  -0.00033   0.00009  -0.00025   1.94828
   A52        1.93454   0.00003   0.00000   0.00030   0.00026   1.93480
   A53        1.92238  -0.00004  -0.00027   0.00024  -0.00005   1.92233
   A54        1.88763   0.00002   0.00010  -0.00013   0.00000   1.88763
   A55        1.88200   0.00006   0.00048  -0.00039   0.00013   1.88212
   A56        1.88676  -0.00001   0.00005  -0.00014  -0.00008   1.88669
   A57        1.96462  -0.00033  -0.00132   0.00044  -0.00088   1.96375
   A58        1.90781   0.00008   0.00014   0.00023   0.00040   1.90820
   A59        1.91236   0.00011   0.00034  -0.00015   0.00016   1.91252
   A60        1.89532   0.00010   0.00004  -0.00019  -0.00014   1.89518
   A61        1.92415   0.00008   0.00042  -0.00032   0.00010   1.92425
   A62        1.85628  -0.00002   0.00047  -0.00003   0.00044   1.85672
   A63        2.30649  -0.00057  -0.00142  -0.00028  -0.00164   2.30485
   A64        2.14565   0.00055   0.00164   0.00035   0.00191   2.14756
   A65        1.82742   0.00002  -0.00019   0.00016  -0.00004   1.82739
   A66        1.91481   0.00006   0.00024  -0.00007   0.00016   1.91497
   A67        2.24759  -0.00011  -0.00039  -0.00009  -0.00046   2.24713
   A68        2.12064   0.00005   0.00014   0.00016   0.00032   2.12096
   A69        1.90406   0.00012   0.00043  -0.00006   0.00038   1.90444
   A70        2.18858  -0.00001  -0.00011   0.00010   0.00001   2.18859
   A71        2.19023  -0.00011  -0.00032  -0.00001  -0.00032   2.18991
   A72        1.91506  -0.00030  -0.00062  -0.00001  -0.00061   1.91445
   A73        2.17220   0.00014   0.00044   0.00002   0.00045   2.17265
   A74        2.19580   0.00016   0.00015  -0.00002   0.00012   2.19593
   A75        1.86325   0.00010   0.00014  -0.00003   0.00009   1.86335
   A76        2.17947  -0.00011   0.00238  -0.00248  -0.00008   2.17939
   A77        2.17017   0.00001  -0.00285  -0.00051  -0.00346   2.16672
   A78        1.99856   0.00031   0.00202   0.00101   0.00307   2.00164
   A79        2.22297  -0.00024   0.00169   0.00038   0.00179   2.22475
   A80        1.95977  -0.00024  -0.00342   0.00306  -0.00014   1.95963
   A81        1.09714  -0.00029  -0.00534  -0.00550  -0.01059   1.08655
   A82        2.99786   0.00061   0.00426   0.00401   0.00862   3.00649
   A83        1.88739  -0.00011  -0.00065  -0.00019  -0.00083   1.88656
   A84        1.87886   0.00000   0.00129  -0.00005   0.00116   1.88002
   A85        1.95125   0.00046   0.00119   0.00080   0.00194   1.95319
   A86        1.87479   0.00017  -0.00058   0.00010  -0.00042   1.87437
   A87        1.94318  -0.00037  -0.00118  -0.00064  -0.00175   1.94143
   A88        1.92544  -0.00015  -0.00007  -0.00004  -0.00011   1.92533
   A89        1.91540  -0.00017   0.00038   0.00038   0.00071   1.91611
   A90        1.92008  -0.00071  -0.00277  -0.00115  -0.00383   1.91626
   A91        1.98530   0.00121   0.00227   0.00069   0.00289   1.98818
   A92        1.86666   0.00025   0.00038   0.00050   0.00087   1.86753
   A93        1.87859  -0.00047  -0.00015  -0.00077  -0.00089   1.87770
   A94        1.89367  -0.00014  -0.00016   0.00036   0.00022   1.89389
   A95        1.91574  -0.00007   0.00005   0.00024   0.00015   1.91589
   A96        1.91456  -0.00044  -0.00068  -0.00011  -0.00078   1.91378
   A97        1.91581   0.00119   0.00438  -0.00046   0.00417   1.91997
   A98        1.88904   0.00018   0.00013   0.00007   0.00023   1.88927
   A99        1.92791  -0.00045  -0.00145  -0.00034  -0.00180   1.92611
   A100       1.90051  -0.00044  -0.00255   0.00060  -0.00207   1.89844
   A101       2.07392  -0.00052  -0.00015  -0.00057  -0.00060   2.07333
   A102       2.07061   0.00078   0.00283  -0.00055   0.00223   2.07284
   A103       2.13681  -0.00026  -0.00273   0.00113  -0.00164   2.13517
   A104       2.58050  -0.00140   0.00667  -0.00763  -0.00088   2.57962
   A105       2.15104   0.00010  -0.00190  -0.00054  -0.00245   2.14860
   A106       2.07917   0.00010   0.00063   0.00037   0.00099   2.08016
   A107       2.03127  -0.00017   0.00097  -0.00080   0.00016   2.03143
   A108       1.70350   0.00021  -0.00082   0.00551   0.00466   1.70816
   A109       1.86257   0.00034  -0.00117  -0.00069  -0.00187   1.86070
   A110       1.83732   0.00014   0.00521  -0.00278   0.00254   1.83986
   A111       2.02439   0.00006  -0.00274  -0.00359  -0.00632   2.01807
   A112       1.85945   0.00041   0.00220   0.00058   0.00284   1.86229
   A113       2.12076  -0.00092  -0.00181   0.00179  -0.00009   2.12067
    D1       -0.95242   0.00004   0.00224   0.00359   0.00586  -0.94656
    D2        1.15064   0.00002   0.00241   0.00344   0.00592   1.15656
    D3       -3.09255   0.00007   0.00299   0.00384   0.00685  -3.08570
    D4       -3.04666   0.00002   0.00256   0.00319   0.00577  -3.04089
    D5       -0.94359   0.00001   0.00274   0.00304   0.00582  -0.93777
    D6        1.09639   0.00006   0.00331   0.00344   0.00675   1.10315
    D7        1.14881  -0.00006   0.00143   0.00289   0.00426   1.15308
    D8       -3.03131  -0.00007   0.00160   0.00274   0.00432  -3.02699
    D9       -0.99132  -0.00002   0.00218   0.00314   0.00525  -0.98607
   D10       -1.02553   0.00005   0.00141   0.00185   0.00325  -1.02227
   D11        1.07469   0.00000   0.00147   0.00166   0.00317   1.07786
   D12       -3.12797  -0.00003   0.00143   0.00160   0.00305  -3.12492
   D13        3.13476   0.00008   0.00136   0.00193   0.00326   3.13802
   D14       -1.04820   0.00003   0.00142   0.00174   0.00317  -1.04503
   D15        1.03232   0.00000   0.00138   0.00168   0.00305   1.03537
   D16        1.12337   0.00000   0.00049   0.00195   0.00243   1.12580
   D17       -3.05959  -0.00005   0.00054   0.00176   0.00234  -3.05725
   D18       -0.97907  -0.00008   0.00050   0.00170   0.00222  -0.97685
   D19       -1.24467  -0.00007   0.00198  -0.00422  -0.00215  -1.24682
   D20        1.86277   0.00003   0.00460  -0.00635  -0.00159   1.86118
   D21        2.91785  -0.00010   0.00105  -0.00362  -0.00257   2.91527
   D22       -0.25790   0.00000   0.00367  -0.00575  -0.00201  -0.25991
   D23        0.86185  -0.00007   0.00177  -0.00401  -0.00221   0.85964
   D24       -2.31389   0.00003   0.00440  -0.00614  -0.00165  -2.31555
   D25       -3.12801   0.00009  -0.00094  -0.00647  -0.00724  -3.13524
   D26        0.04798  -0.00001  -0.00362  -0.00434  -0.00783   0.04015
   D27        2.96853  -0.00027  -0.00220   0.00320   0.00112   2.96965
   D28       -0.20951  -0.00015   0.00062   0.00096   0.00174  -0.20777
   D29       -1.57615   0.00062   0.03040   0.01713   0.04762  -1.52853
   D30        1.01905   0.00067   0.00622   0.00714   0.01357   1.03262
   D31       -0.97320  -0.00007  -0.00530  -0.00592  -0.01124  -0.98444
   D32        1.13214  -0.00002  -0.00436  -0.00673  -0.01113   1.12101
   D33       -3.11829  -0.00007  -0.00487  -0.00632  -0.01121  -3.12949
   D34       -3.06371  -0.00007  -0.00515  -0.00606  -0.01121  -3.07493
   D35       -0.95837  -0.00002  -0.00422  -0.00687  -0.01110  -0.96948
   D36        1.07438  -0.00007  -0.00472  -0.00646  -0.01118   1.06320
   D37        1.14390  -0.00005  -0.00477  -0.00593  -0.01067   1.13323
   D38       -3.03395   0.00000  -0.00384  -0.00674  -0.01056  -3.04451
   D39       -1.00119  -0.00005  -0.00435  -0.00633  -0.01064  -1.01183
   D40        2.28091   0.00006   0.00038   0.00153   0.00190   2.28281
   D41       -0.84141  -0.00001  -0.00158  -0.00001  -0.00159  -0.84300
   D42        0.15880   0.00001  -0.00044   0.00227   0.00183   0.16063
   D43       -2.96352  -0.00006  -0.00241   0.00073  -0.00167  -2.96518
   D44       -1.86401   0.00005   0.00008   0.00187   0.00194  -1.86207
   D45        1.29685  -0.00002  -0.00188   0.00034  -0.00155   1.29530
   D46       -3.12617  -0.00013  -0.00321  -0.00121  -0.00441  -3.13058
   D47       -0.00340  -0.00003  -0.00110  -0.00254  -0.00364  -0.00704
   D48       -0.00144  -0.00007  -0.00148   0.00014  -0.00134  -0.00278
   D49        3.12133   0.00003   0.00062  -0.00119  -0.00057   3.12076
   D50        3.12753   0.00000   0.00220  -0.00136   0.00084   3.12836
   D51        0.01721  -0.00002  -0.00038   0.00104   0.00066   0.01787
   D52        0.00066  -0.00005   0.00071  -0.00252  -0.00181  -0.00116
   D53       -3.10966  -0.00007  -0.00187  -0.00012  -0.00199  -3.11165
   D54        0.00171   0.00016   0.00173   0.00231   0.00404   0.00576
   D55       -3.03221   0.00010   0.00349   0.00151   0.00500  -3.02721
   D56       -3.12282   0.00007  -0.00018   0.00353   0.00335  -3.11947
   D57        0.12644   0.00001   0.00158   0.00272   0.00430   0.13075
   D58        0.00040   0.00015   0.00036   0.00411   0.00447   0.00487
   D59        3.13786   0.00001  -0.00007   0.00139   0.00131   3.13917
   D60        3.11055   0.00017   0.00294   0.00170   0.00465   3.11519
   D61       -0.03518   0.00003   0.00251  -0.00102   0.00149  -0.03369
   D62       -0.00128  -0.00019  -0.00127  -0.00392  -0.00518  -0.00647
   D63        3.03498  -0.00012  -0.00281  -0.00331  -0.00614   3.02884
   D64       -3.13864  -0.00004  -0.00083  -0.00113  -0.00195  -3.14059
   D65       -0.10239   0.00002  -0.00237  -0.00052  -0.00291  -0.10529
   D66        2.28503  -0.00008   0.00004  -0.00970  -0.00970   2.27532
   D67        0.18868  -0.00035   0.00374  -0.00789  -0.00415   0.18453
   D68       -2.08667   0.00047   0.00339  -0.00789  -0.00448  -2.09115
   D69       -0.72994  -0.00015   0.00202  -0.01055  -0.00857  -0.73851
   D70       -2.82629  -0.00042   0.00571  -0.00874  -0.00302  -2.82930
   D71        1.18155   0.00040   0.00536  -0.00874  -0.00335   1.17820
   D72       -1.04980   0.00001   0.00052  -0.00079  -0.00025  -1.05005
   D73        3.12570   0.00004   0.00122  -0.00100   0.00023   3.12593
   D74        1.09790  -0.00004   0.00039  -0.00100  -0.00061   1.09729
   D75        1.05584   0.00002   0.00042  -0.00068  -0.00024   1.05559
   D76       -1.05185   0.00005   0.00112  -0.00089   0.00024  -1.05161
   D77       -3.07965  -0.00003   0.00029  -0.00090  -0.00061  -3.08025
   D78       -3.14010   0.00001   0.00030  -0.00050  -0.00021  -3.14031
   D79        1.03540   0.00003   0.00101  -0.00072   0.00027   1.03568
   D80       -0.99240  -0.00004   0.00018  -0.00072  -0.00057  -0.99297
   D81       -1.67477   0.00005  -0.00912  -0.00380  -0.01295  -1.68772
   D82        1.36069   0.00005  -0.00887  -0.00058  -0.00948   1.35121
   D83        0.44006   0.00001  -0.00975  -0.00336  -0.01311   0.42695
   D84       -2.80766   0.00001  -0.00950  -0.00013  -0.00965  -2.81731
   D85        2.46733   0.00008  -0.00893  -0.00368  -0.01261   2.45471
   D86       -0.78040   0.00008  -0.00868  -0.00045  -0.00915  -0.78955
   D87        3.03317   0.00006   0.00101   0.00234   0.00330   3.03647
   D88       -0.12681   0.00006   0.00189   0.00283   0.00471  -0.12210
   D89       -0.01638   0.00003   0.00067  -0.00047   0.00019  -0.01619
   D90        3.10683   0.00002   0.00155   0.00002   0.00160   3.10843
   D91       -3.05105  -0.00001  -0.00046  -0.00305  -0.00351  -3.05456
   D92        0.11631  -0.00007  -0.00291  -0.00383  -0.00673   0.10958
   D93        0.00926  -0.00005  -0.00038  -0.00061  -0.00097   0.00829
   D94       -3.10657  -0.00011  -0.00283  -0.00139  -0.00420  -3.11076
   D95        0.01770   0.00000  -0.00072   0.00138   0.00067   0.01837
   D96       -2.74198  -0.00001   0.00100   0.00918   0.01026  -2.73171
   D97       -3.10708   0.00001  -0.00153   0.00094  -0.00061  -3.10769
   D98        0.41643   0.00000   0.00019   0.00874   0.00898   0.42541
   D99        0.00150   0.00005  -0.00006   0.00152   0.00144   0.00294
   D100       3.12673   0.00001  -0.00091   0.00042  -0.00050   3.12623
   D101       3.11729   0.00012   0.00236   0.00230   0.00468   3.12197
   D102      -0.04066   0.00007   0.00151   0.00121   0.00273  -0.03793
   D103      -0.01157  -0.00003   0.00047  -0.00176  -0.00128  -0.01285
   D104       2.75068  -0.00005   0.00019  -0.01005  -0.00987   2.74082
   D105      -3.13652   0.00001   0.00133  -0.00065   0.00069  -3.13583
   D106      -0.37427  -0.00001   0.00105  -0.00894  -0.00789  -0.38217
   D107       1.24437  -0.00006   0.00357  -0.00626  -0.00267   1.24170
   D108      -3.06963   0.00049   0.00082  -0.00510  -0.00436  -3.07399
   D109      -0.64880  -0.00038  -0.00227  -0.00539  -0.00777  -0.65657
   D110      -1.45028  -0.00008   0.00470   0.00288   0.00761  -1.44267
   D111       0.51890   0.00047   0.00195   0.00405   0.00593   0.52483
   D112       2.93973  -0.00041  -0.00113   0.00375   0.00252   2.94225
   D113      -0.79101  -0.00004  -0.00222  -0.00385  -0.00698  -0.79799
   D114       1.84025  -0.00049  -0.00297   0.00744   0.00421   1.84446
   D115       2.91475  -0.00001  -0.01900  -0.00394  -0.02268   2.89207
   D116       0.20612   0.00040  -0.01980  -0.01282  -0.03258   0.17354
   D117       2.86771   0.00014  -0.00582  -0.00642  -0.01227   2.85544
   D118       0.99211  -0.00035  -0.00289  -0.01097  -0.01381   0.97829
   D119      -1.31333  -0.00001  -0.00106  -0.00957  -0.01052  -1.32384
   D120      -0.77493  -0.00016  -0.00492   0.00419  -0.00053  -0.77546
   D121      -2.65053  -0.00066  -0.00199  -0.00036  -0.00208  -2.65261
   D122       1.32722  -0.00032  -0.00017   0.00104   0.00122   1.32844
   D123       3.06985   0.00000   0.00028   0.00220   0.00246   3.07231
   D124       1.02059   0.00022   0.00124   0.00205   0.00324   1.02384
   D125      -1.10784   0.00009   0.00193   0.00195   0.00379  -1.10405
   D126      -1.10013  -0.00009  -0.00057   0.00207   0.00151  -1.09861
   D127       3.13380   0.00013   0.00038   0.00192   0.00230   3.13610
   D128       1.00536   0.00000   0.00108   0.00182   0.00285   1.00821
   D129       0.97969  -0.00021  -0.00207   0.00177  -0.00020   0.97949
   D130      -1.06957   0.00002  -0.00111   0.00162   0.00058  -1.06898
   D131       3.08518  -0.00012  -0.00041   0.00152   0.00113   3.08631
   D132      -1.10595  -0.00023  -0.00119  -0.00329  -0.00439  -1.11034
   D133       3.10377  -0.00014  -0.00097  -0.00346  -0.00430   3.09947
   D134       1.01621  -0.00006  -0.00012  -0.00384  -0.00384   1.01236
   D135       1.02008   0.00000   0.00067  -0.00291  -0.00225   1.01783
   D136      -1.05338   0.00009   0.00089  -0.00308  -0.00216  -1.05554
   D137      -3.14095   0.00016   0.00174  -0.00346  -0.00170   3.14053
   D138       3.03424  -0.00003   0.00095  -0.00254  -0.00159   3.03266
   D139       0.96078   0.00006   0.00118  -0.00271  -0.00149   0.95928
   D140      -1.12679   0.00013   0.00203  -0.00310  -0.00104  -1.12782
   D141       1.27610  -0.00034  -0.00458  -0.00113  -0.00555   1.27055
   D142      -1.80194  -0.00028  -0.00405  -0.00139  -0.00540  -1.80734
   D143      -2.89224   0.00005  -0.00259  -0.00135  -0.00380  -2.89604
   D144       0.31291   0.00011  -0.00206  -0.00160  -0.00365   0.30926
   D145      -0.82004  -0.00026  -0.00484  -0.00109  -0.00584  -0.82588
   D146       2.38511  -0.00020  -0.00430  -0.00135  -0.00569   2.37942
   D147      -2.89813   0.00007   0.02115  -0.00804   0.01296  -2.88516
   D148       0.17737   0.00004   0.02088  -0.00784   0.01296   0.19033
   D149       2.84270   0.00031   0.00200  -0.00121   0.00084   2.84354
   D150      -0.06831   0.00012   0.00349   0.00396   0.00750  -0.06082
   D151      -0.23292   0.00038   0.00240  -0.00141   0.00095  -0.23197
   D152       3.13925   0.00019   0.00389   0.00376   0.00760  -3.13633
   D153       1.73453  -0.00008  -0.01401   0.00359  -0.01022   1.72431
   D154      -2.75179   0.00035  -0.01198   0.00883  -0.00315  -2.75494
   D155      -0.37976  -0.00003  -0.01557   0.00574  -0.00985  -0.38961
         Item               Value     Threshold  Converged?
 Maximum Force            0.001694     0.000450     NO 
 RMS     Force            0.000317     0.000300     NO 
 Maximum Displacement     0.046978     0.001800     NO 
 RMS     Displacement     0.012397     0.001200     NO 
 Predicted change in Energy=-5.475361D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.150931    0.776132    1.028419
      2          6           0       -4.602643    1.422863   -0.300705
      3          6           0       -4.734021    0.423023   -1.486083
      4          6           0       -3.433191   -0.301353   -1.783528
      5          8           0       -2.470582    0.439498   -2.342512
      6          8           0       -3.263492   -1.521197   -1.483855
      7          6           0       -1.250812    5.012051    1.813362
      8          6           0       -0.835419    4.576095    0.388934
      9          6           0       -0.245645    3.196062    0.358307
     10          6           0       -0.498667    2.090294   -0.435650
     11          7           0        0.755503    2.783564    1.252501
     12          6           0        1.074694    1.479989    0.989763
     13          7           0        0.333253    1.030152   -0.035043
     14          6           0        6.038192    1.148850    1.226683
     15          6           0        5.943071   -0.290898    0.646038
     16          6           0        4.720791   -0.488036   -0.207095
     17          6           0        3.471309   -1.021023    0.069543
     18          7           0        4.621169   -0.011130   -1.524283
     19          6           0        3.356137   -0.248366   -1.992762
     20          7           0        2.627751   -0.853379   -1.041622
     21          1           0       -4.805079   -0.060942    1.305019
     22          1           0       -4.176477    1.510153    1.844318
     23          1           0       -3.125044    0.395028    0.949648
     24          1           0       -5.582807    1.898689   -0.161715
     25          1           0       -3.900496    2.218740   -0.584256
     26          1           0       -5.494300   -0.331104   -1.257189
     27          1           0       -5.040580    0.973307   -2.383879
     28          1           0       -1.955179    4.298918    2.257581
     29          1           0       -1.736993    5.993543    1.782790
     30          1           0       -0.386499    5.105552    2.485760
     31          1           0       -1.707281    4.590148   -0.273785
     32          1           0       -0.120881    5.303326   -0.023690
     33          1           0       -1.211432    1.973351   -1.238042
     34          1           0        1.152503    3.352538    1.989243
     35          1           0        1.817682    0.917550    1.530231
     36          1           0        6.085417    1.903489    0.431272
     37          1           0        5.170628    1.372901    1.859216
     38          1           0        6.941269    1.249794    1.839233
     39          1           0        5.914262   -1.012989    1.469633
     40          1           0        6.850349   -0.515664    0.068420
     41          1           0        3.131754   -1.515656    0.965707
     42          1           0        5.371691    0.420032   -2.050551
     43          1           0        3.005959    0.030884   -2.973907
     44          8           0       -0.349676   -0.686830   -2.666984
     45          1           0       -0.256684   -1.280511   -3.431243
     46          1           0       -1.493193   -0.110255   -2.571758
     47          6           0       -2.359112   -1.742298    3.247456
     48          1           0       -2.496083   -1.204407    2.304790
     49          1           0       -3.170151   -2.476578    3.342058
     50          1           0       -2.474495   -1.019321    4.064076
     51          6           0       -0.974325   -2.424403    3.326351
     52          1           0       -0.846320   -2.892508    4.310759
     53          1           0       -0.182304   -1.670892    3.223720
     54          6           0       -0.750661   -3.528368    2.246811
     55          1           0       -1.463211   -4.347866    2.400969
     56          1           0        0.263024   -3.933398    2.338604
     57          6           0       -0.916816   -2.938786    0.859729
     58          8           0        0.005645   -2.158723    0.400273
     59          7           0       -2.046248   -3.185429    0.186410
     60          1           0       -2.350692   -2.626447   -0.637845
     61          1           0       -2.739989   -3.801645    0.593933
     62         30           0        0.549493   -0.816239   -0.962123
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1728453      0.1079604      0.0919589
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2961.5893476694 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19709 LenP2D=   74154.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.66D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000200    0.000366    0.000886 Ang=   0.11 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48713498     A.U. after   10 cycles
            NFock= 10  Conv=0.51D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19709 LenP2D=   74154.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000010014    0.000045315   -0.000056618
      3        6          -0.000158978   -0.000087015   -0.000061124
      4        6           0.000909447    0.000826932   -0.000308932
      5        8          -0.000678704   -0.000526273    0.000163576
      6        8          -0.000421749   -0.000095577   -0.000072654
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000005057   -0.000029068   -0.000078590
      9        6           0.000141507   -0.000015450    0.000131758
     10        6           0.000129952   -0.000073593   -0.000106252
     11        7          -0.000304784   -0.000052787    0.000048491
     12        6           0.000164725    0.000033835   -0.000124467
     13        7          -0.000231476   -0.000115157    0.000193319
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000011316   -0.000208933    0.000088131
     16        6           0.000066563    0.000167699   -0.000272535
     17        6          -0.000100217    0.000158807   -0.000026416
     18        7           0.000097046   -0.000443268    0.000145267
     19        6          -0.000175671    0.000172431   -0.000047986
     20        7          -0.000096513   -0.000217982   -0.000041534
     21        1           0.000035175    0.000022526   -0.000022184
     22        1           0.000012118   -0.000025267   -0.000022999
     23        1          -0.000020996   -0.000029518    0.000014691
     24        1           0.000005804    0.000013763   -0.000012633
     25        1          -0.000007845    0.000049618   -0.000001192
     26        1           0.000064540   -0.000013074   -0.000015603
     27        1          -0.000002929   -0.000004874    0.000068072
     28        1          -0.000008366    0.000003134   -0.000013052
     29        1           0.000037181    0.000022361    0.000039080
     30        1          -0.000029932   -0.000018306    0.000045236
     31        1           0.000015885   -0.000014899   -0.000010234
     32        1          -0.000060569    0.000009305   -0.000009115
     33        1          -0.000007399    0.000013753   -0.000031945
     34        1           0.000071557   -0.000004611   -0.000037875
     35        1           0.000014009    0.000017292    0.000019780
     36        1           0.000002920   -0.000039141    0.000010828
     37        1           0.000011841   -0.000030999    0.000005132
     38        1           0.000002239   -0.000009542   -0.000000666
     39        1           0.000000325   -0.000011711   -0.000037676
     40        1          -0.000021951    0.000079710    0.000015369
     41        1           0.000062274    0.000033841   -0.000015506
     42        1          -0.000087097    0.000063650    0.000004173
     43        1           0.000028801   -0.000037725    0.000030018
     44        8          -0.000020235   -0.000519346    0.000237459
     45        1           0.000139218    0.000090224   -0.000132406
     46        1          -0.000182710    0.000389331   -0.000187693
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000126873   -0.000056755   -0.000036958
     49        1          -0.000211876   -0.000202846   -0.000070593
     50        1           0.000056789    0.000044827    0.000111794
     51        6          -0.000244820   -0.000373626    0.000002452
     52        1           0.000057858   -0.000042365    0.000074163
     53        1           0.000164319    0.000237395   -0.000002831
     54        6          -0.000011708    0.000240599    0.000010210
     55        1           0.000049395   -0.000050048   -0.000017891
     56        1           0.000051869   -0.000039114    0.000021321
     57        6           0.000365944   -0.000179973   -0.000630316
     58        8          -0.000540749   -0.000085615    0.000704274
     59        7           0.000084043   -0.000156807    0.000175881
     60        1          -0.000063112   -0.000217772    0.000095066
     61        1           0.000106817    0.000134908   -0.000071234
     62       30           0.000650921    0.000537340    0.000029505
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000909447 RMS     0.000191963

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000846442 RMS     0.000147013
 Search for a local minimum.
 Step number  82 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   79   80   81   82
 DE= -7.08D-05 DEPred=-5.48D-05 R= 1.29D+00
 TightC=F SS=  1.41D+00  RLast= 9.99D-02 DXNew= 1.8981D+00 2.9983D-01
 Trust test= 1.29D+00 RLast= 9.99D-02 DXMaxT set to 1.13D+00
 ITU=  1  1  1  1  1  1  1  0  0 -1  0  0  0  0  0  0 -1  1  1  1
 ITU=  1  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0
     Eigenvalues ---    0.00043   0.00135   0.00248   0.00255   0.00259
     Eigenvalues ---    0.00311   0.00332   0.00349   0.00392   0.00568
     Eigenvalues ---    0.00740   0.00806   0.00882   0.01197   0.01240
     Eigenvalues ---    0.01474   0.01693   0.01869   0.02078   0.02181
     Eigenvalues ---    0.02294   0.02318   0.02353   0.02412   0.02519
     Eigenvalues ---    0.02612   0.02649   0.02742   0.02880   0.03096
     Eigenvalues ---    0.03187   0.03330   0.03422   0.03786   0.03881
     Eigenvalues ---    0.04010   0.04086   0.04177   0.04516   0.04581
     Eigenvalues ---    0.04706   0.04740   0.04971   0.05009   0.05262
     Eigenvalues ---    0.05343   0.05357   0.05409   0.05450   0.05469
     Eigenvalues ---    0.05487   0.05563   0.05578   0.05607   0.05640
     Eigenvalues ---    0.05879   0.06773   0.07751   0.08451   0.08575
     Eigenvalues ---    0.08666   0.08908   0.09122   0.09439   0.09553
     Eigenvalues ---    0.10044   0.10364   0.11765   0.12016   0.12405
     Eigenvalues ---    0.12458   0.12894   0.12923   0.13356   0.13812
     Eigenvalues ---    0.14047   0.14913   0.15459   0.15645   0.15778
     Eigenvalues ---    0.15927   0.15962   0.15985   0.15993   0.15998
     Eigenvalues ---    0.16004   0.16019   0.16022   0.16025   0.16053
     Eigenvalues ---    0.16054   0.16092   0.16132   0.16147   0.16526
     Eigenvalues ---    0.16598   0.17039   0.17609   0.18122   0.19169
     Eigenvalues ---    0.19583   0.20961   0.21435   0.22081   0.22618
     Eigenvalues ---    0.22714   0.22873   0.23449   0.23685   0.23944
     Eigenvalues ---    0.24161   0.24683   0.25107   0.26108   0.27258
     Eigenvalues ---    0.28264   0.28488   0.29108   0.29276   0.29802
     Eigenvalues ---    0.30165   0.30729   0.31908   0.32540   0.33291
     Eigenvalues ---    0.34094   0.36323   0.36875   0.36938   0.37038
     Eigenvalues ---    0.37146   0.37202   0.37205   0.37210   0.37218
     Eigenvalues ---    0.37220   0.37226   0.37230   0.37231   0.37236
     Eigenvalues ---    0.37239   0.37253   0.37257   0.37263   0.37268
     Eigenvalues ---    0.37277   0.37298   0.37375   0.37468   0.37524
     Eigenvalues ---    0.37711   0.37882   0.38726   0.39643   0.42394
     Eigenvalues ---    0.43530   0.43806   0.45878   0.47394   0.47437
     Eigenvalues ---    0.47707   0.47788   0.48789   0.50574   0.51120
     Eigenvalues ---    0.57226   0.58315   0.59687   0.60039   0.61210
     Eigenvalues ---    0.67253   0.68214   0.96936   4.146591000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    82   81   80   79   78
 RFO step:  Lambda=-8.87989613D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.01622    0.14252   -0.14102   -0.12277    0.10505
 Iteration  1 RMS(Cart)=  0.00715233 RMS(Int)=  0.00008233
 Iteration  2 RMS(Cart)=  0.00005057 RMS(Int)=  0.00002519
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00002519
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438  -0.00001   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00007   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734  -0.00023   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383  -0.00006   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117  -0.00003   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691   0.00004   0.00000   0.00000   0.00000   3.25691
   X14       10.67115   0.00001   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937  -0.00023   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560  -0.00002   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908  -0.00018   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324  -0.00043   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00012   0.00000   0.00000   0.00000   6.28752
    R1        2.92076   0.00023  -0.00009   0.00029   0.00018   2.92094
    R2        2.07450  -0.00004   0.00014  -0.00007   0.00008   2.07458
    R3        2.07451  -0.00004   0.00010  -0.00009  -0.00001   2.07451
    R4        2.07344  -0.00001   0.00005  -0.00001   0.00006   2.07350
    R5        2.94098   0.00010  -0.00021   0.00051   0.00032   2.94129
    R6        2.07565   0.00000   0.00009   0.00000   0.00009   2.07573
    R7        2.07598   0.00003   0.00003   0.00006   0.00009   2.07607
    R8        2.86924   0.00002   0.00018   0.00021   0.00041   2.86965
    R9        2.06933  -0.00004   0.00008  -0.00016  -0.00007   2.06926
   R10        2.07253  -0.00006   0.00013  -0.00015  -0.00002   2.07251
   R11        2.52683  -0.00085   0.00005  -0.00086  -0.00084   2.52599
   R12        2.39528   0.00013  -0.00020   0.00083   0.00057   2.39585
   R13        2.16295   0.00008  -0.00026   0.00023   0.00002   2.16297
   R14        6.78492   0.00015   0.00607   0.02269   0.02877   6.81369
   R15        2.92243   0.00002   0.00016   0.00017   0.00031   2.92274
   R16        2.07183   0.00000  -0.00030  -0.00001  -0.00032   2.07152
   R17        2.07064   0.00000   0.00002   0.00010   0.00014   2.07078
   R18        2.07689   0.00001  -0.00014   0.00005  -0.00008   2.07681
   R19        2.83664   0.00000  -0.00008   0.00014   0.00004   2.83669
   R20        2.06969   0.00000  -0.00008   0.00000  -0.00008   2.06961
   R21        2.07843  -0.00003  -0.00005  -0.00006  -0.00011   2.07832
   R22        2.61651   0.00003  -0.00012   0.00003  -0.00010   2.61641
   R23        2.65373  -0.00011  -0.00009  -0.00012  -0.00022   2.65351
   R24        2.65671  -0.00008  -0.00005  -0.00018  -0.00024   2.65647
   R25        2.04016   0.00003  -0.00002   0.00011   0.00009   2.04025
   R26        2.58431  -0.00005   0.00019  -0.00005   0.00014   2.58446
   R27        1.91239  -0.00001   0.00001  -0.00002   0.00000   1.91238
   R28        2.53696  -0.00002  -0.00009   0.00001  -0.00008   2.53689
   R29        2.03571   0.00001  -0.00006   0.00004  -0.00002   2.03569
   R30        3.92563  -0.00017  -0.00057  -0.00180  -0.00239   3.92324
   R31        2.93916   0.00015  -0.00007   0.00038   0.00032   2.93948
   R32        2.07387  -0.00003   0.00010  -0.00014  -0.00005   2.07383
   R33        2.07265  -0.00002  -0.00001  -0.00011  -0.00012   2.07252
   R34        2.07092   0.00000   0.00001   0.00012   0.00012   2.07103
   R35        2.84130   0.00004  -0.00015   0.00012  -0.00003   2.84127
   R36        2.07057  -0.00002   0.00004  -0.00015  -0.00010   2.07047
   R37        2.07639  -0.00005   0.00002  -0.00015  -0.00012   2.07627
   R38        2.61971   0.00001   0.00007  -0.00029  -0.00022   2.61950
   R39        2.65394  -0.00021   0.00001  -0.00034  -0.00033   2.65361
   R40        2.65530  -0.00009   0.00006  -0.00027  -0.00021   2.65510
   R41        2.03799  -0.00005   0.00008  -0.00017  -0.00009   2.03790
   R42        2.58835   0.00000  -0.00006   0.00005   0.00000   2.58834
   R43        1.91427  -0.00005   0.00008  -0.00011  -0.00004   1.91423
   R44        2.53622  -0.00008   0.00026  -0.00014   0.00012   2.53634
   R45        2.03815  -0.00004   0.00006  -0.00014  -0.00008   2.03806
   R46        3.93084  -0.00024  -0.00056  -0.00215  -0.00271   3.92813
   R47        1.83722   0.00005   0.00036  -0.00111  -0.00074   1.83648
   R48        2.42676   0.00044  -0.00052   0.00001  -0.00046   2.42630
   R49        3.65055   0.00028  -0.00003   0.00019   0.00016   3.65071
   R50        2.06725   0.00001  -0.00019   0.00008  -0.00010   2.06715
   R51        2.07517   0.00029  -0.00039   0.00132   0.00092   2.07610
   R52        2.07257   0.00010  -0.00020   0.00036   0.00017   2.07274
   R53        2.92091   0.00021  -0.00033   0.00051   0.00016   2.92107
   R54        2.07403   0.00008  -0.00038   0.00053   0.00016   2.07418
   R55        2.07492   0.00028  -0.00047   0.00120   0.00074   2.07566
   R56        2.94832   0.00003  -0.00023   0.00012  -0.00011   2.94821
   R57        2.07274   0.00000  -0.00021   0.00011  -0.00009   2.07264
   R58        2.07012   0.00007  -0.00012   0.00036   0.00024   2.07036
   R59        2.86542  -0.00009  -0.00037   0.00036   0.00000   2.86542
   R60        2.44245  -0.00037   0.00077  -0.00044   0.00033   2.44278
   R61        2.52814  -0.00018   0.00014   0.00063   0.00078   2.52892
   R62        3.75773   0.00039   0.00017   0.00234   0.00251   3.76025
   R63        1.96799  -0.00018  -0.00102   0.00014  -0.00088   1.96711
   R64        1.91514  -0.00018  -0.00004  -0.00037  -0.00041   1.91473
    A1        1.94077  -0.00002  -0.00014   0.00004  -0.00009   1.94067
    A2        1.93109   0.00001  -0.00001   0.00004   0.00004   1.93112
    A3        1.93570   0.00004   0.00007   0.00005   0.00012   1.93582
    A4        1.88464   0.00001   0.00005  -0.00002   0.00004   1.88468
    A5        1.88639  -0.00002  -0.00011  -0.00017  -0.00030   1.88609
    A6        1.88321  -0.00001   0.00015   0.00005   0.00020   1.88341
    A7        1.99417  -0.00005   0.00006   0.00041   0.00052   1.99469
    A8        1.91055   0.00001  -0.00012  -0.00004  -0.00017   1.91037
    A9        1.91592   0.00003   0.00021  -0.00034  -0.00015   1.91577
   A10        1.87482   0.00001  -0.00012   0.00003  -0.00010   1.87472
   A11        1.89948   0.00003  -0.00010  -0.00007  -0.00018   1.89930
   A12        1.86416  -0.00002   0.00006  -0.00001   0.00005   1.86422
   A13        1.96426  -0.00010   0.00029   0.00005   0.00040   1.96466
   A14        1.91967   0.00001   0.00015   0.00018   0.00033   1.91999
   A15        1.90155   0.00005  -0.00010  -0.00036  -0.00049   1.90106
   A16        1.88307  -0.00001   0.00022  -0.00076  -0.00056   1.88251
   A17        1.89493   0.00005  -0.00035   0.00050   0.00014   1.89506
   A18        1.89925  -0.00001  -0.00023   0.00041   0.00019   1.89944
   A19        2.02010   0.00026  -0.00050   0.00080   0.00025   2.02035
   A20        2.12648  -0.00035   0.00038  -0.00105  -0.00065   2.12583
   A21        2.13610   0.00008   0.00013   0.00028   0.00044   2.13654
   A22        2.01790   0.00017   0.00006   0.00135   0.00165   2.01955
   A23        1.49008  -0.00004  -0.00095  -0.00324  -0.00418   1.48590
   A24        1.94164  -0.00003  -0.00004  -0.00010  -0.00012   1.94151
   A25        1.92409   0.00004   0.00002   0.00019   0.00021   1.92430
   A26        1.95656   0.00006   0.00004   0.00024   0.00028   1.95684
   A27        1.88481   0.00000  -0.00003   0.00012   0.00009   1.88490
   A28        1.88882  -0.00002   0.00010  -0.00025  -0.00015   1.88867
   A29        1.86482  -0.00004  -0.00009  -0.00021  -0.00032   1.86450
   A30        1.96437  -0.00004   0.00013  -0.00012  -0.00002   1.96435
   A31        1.91760   0.00004  -0.00005  -0.00018  -0.00022   1.91738
   A32        1.91098  -0.00001   0.00015  -0.00002   0.00015   1.91113
   A33        1.88832   0.00001  -0.00015  -0.00001  -0.00016   1.88816
   A34        1.92301   0.00002  -0.00005   0.00022   0.00017   1.92318
   A35        1.85634  -0.00002  -0.00004   0.00012   0.00007   1.85641
   A36        2.31057  -0.00001  -0.00020  -0.00030  -0.00050   2.31006
   A37        2.13787  -0.00001   0.00019   0.00025   0.00044   2.13831
   A38        1.83467   0.00002   0.00000   0.00006   0.00006   1.83473
   A39        1.90783  -0.00005   0.00013  -0.00025  -0.00012   1.90772
   A40        2.25665   0.00001  -0.00012   0.00023   0.00010   2.25676
   A41        2.11856   0.00004  -0.00002   0.00001   0.00000   2.11856
   A42        1.90081   0.00002  -0.00008   0.00016   0.00008   1.90089
   A43        2.18718   0.00002  -0.00001   0.00012   0.00011   2.18729
   A44        2.19473  -0.00003   0.00009  -0.00022  -0.00012   2.19461
   A45        1.91468  -0.00003   0.00005  -0.00033  -0.00029   1.91440
   A46        2.16792  -0.00001   0.00001  -0.00003  -0.00002   2.16790
   A47        2.20056   0.00004  -0.00005   0.00036   0.00031   2.20087
   A48        1.86676   0.00004  -0.00010   0.00036   0.00027   1.86702
   A49        2.22015  -0.00005  -0.00108  -0.00099  -0.00209   2.21806
   A50        2.19075   0.00000   0.00119   0.00060   0.00179   2.19255
   A51        1.94828  -0.00002  -0.00009  -0.00019  -0.00028   1.94799
   A52        1.93480  -0.00002   0.00002  -0.00017  -0.00015   1.93465
   A53        1.92233  -0.00001   0.00002  -0.00011  -0.00009   1.92224
   A54        1.88763   0.00003   0.00002   0.00028   0.00031   1.88794
   A55        1.88212   0.00001   0.00004   0.00016   0.00020   1.88233
   A56        1.88669   0.00001  -0.00002   0.00005   0.00004   1.88672
   A57        1.96375  -0.00005  -0.00003  -0.00065  -0.00068   1.96307
   A58        1.90820   0.00003   0.00000   0.00013   0.00013   1.90833
   A59        1.91252  -0.00003   0.00007  -0.00021  -0.00014   1.91238
   A60        1.89518   0.00000   0.00011   0.00017   0.00028   1.89545
   A61        1.92425   0.00004  -0.00009   0.00015   0.00006   1.92431
   A62        1.85672   0.00001  -0.00005   0.00048   0.00043   1.85714
   A63        2.30485  -0.00011  -0.00015  -0.00077  -0.00093   2.30392
   A64        2.14756   0.00012   0.00020   0.00082   0.00102   2.14858
   A65        1.82739  -0.00001   0.00010  -0.00022  -0.00013   1.82726
   A66        1.91497   0.00000  -0.00004   0.00017   0.00014   1.91511
   A67        2.24713  -0.00005   0.00005  -0.00042  -0.00037   2.24676
   A68        2.12096   0.00005   0.00000   0.00025   0.00024   2.12120
   A69        1.90444   0.00004  -0.00006   0.00032   0.00026   1.90471
   A70        2.18859   0.00003  -0.00004   0.00012   0.00007   2.18866
   A71        2.18991  -0.00006   0.00011  -0.00037  -0.00026   2.18965
   A72        1.91445  -0.00003   0.00007  -0.00036  -0.00029   1.91416
   A73        2.17265   0.00000  -0.00008   0.00007  -0.00001   2.17264
   A74        2.19593   0.00002   0.00001   0.00031   0.00032   2.19625
   A75        1.86335   0.00000  -0.00009   0.00011   0.00002   1.86337
   A76        2.17939   0.00006  -0.00147  -0.00069  -0.00217   2.17722
   A77        2.16672  -0.00007   0.00078   0.00067   0.00144   2.16815
   A78        2.00164  -0.00014   0.00070   0.00152   0.00219   2.00382
   A79        2.22475   0.00011   0.00058   0.00157   0.00211   2.22686
   A80        1.95963   0.00018   0.00015   0.00155   0.00182   1.96145
   A81        1.08655   0.00013  -0.00160  -0.00638  -0.00792   1.07864
   A82        3.00649  -0.00017  -0.00032  -0.00323  -0.00341   3.00307
   A83        1.88656  -0.00010   0.00033  -0.00107  -0.00074   1.88582
   A84        1.88002   0.00003  -0.00011   0.00084   0.00072   1.88074
   A85        1.95319   0.00015   0.00014   0.00099   0.00113   1.95433
   A86        1.87437   0.00007  -0.00026   0.00032   0.00006   1.87443
   A87        1.94143  -0.00003  -0.00006  -0.00060  -0.00065   1.94078
   A88        1.92533  -0.00013  -0.00006  -0.00048  -0.00053   1.92480
   A89        1.91611   0.00003  -0.00038   0.00097   0.00059   1.91669
   A90        1.91626  -0.00011   0.00000  -0.00166  -0.00165   1.91460
   A91        1.98818   0.00013   0.00043   0.00070   0.00112   1.98931
   A92        1.86753   0.00001   0.00017  -0.00026  -0.00009   1.86744
   A93        1.87770  -0.00007  -0.00022   0.00026   0.00004   1.87774
   A94        1.89389   0.00001  -0.00001  -0.00003  -0.00004   1.89385
   A95        1.91589   0.00003   0.00000   0.00019   0.00019   1.91608
   A96        1.91378   0.00006  -0.00009  -0.00030  -0.00040   1.91338
   A97        1.91997  -0.00009   0.00013   0.00122   0.00137   1.92134
   A98        1.88927  -0.00004   0.00007  -0.00039  -0.00032   1.88895
   A99        1.92611   0.00001   0.00024  -0.00050  -0.00026   1.92585
   A100       1.89844   0.00003  -0.00036  -0.00025  -0.00062   1.89782
   A101       2.07333  -0.00032   0.00004  -0.00038  -0.00034   2.07298
   A102       2.07284  -0.00024   0.00049   0.00022   0.00071   2.07355
   A103       2.13517   0.00056  -0.00058   0.00016  -0.00042   2.13475
   A104       2.57962   0.00071   0.00441  -0.00142   0.00303   2.58265
   A105       2.14860   0.00019  -0.00079   0.00165   0.00086   2.14945
   A106       2.08016  -0.00006   0.00078  -0.00038   0.00040   2.08055
   A107       2.03143  -0.00012   0.00080  -0.00134  -0.00055   2.03088
   A108       1.70816   0.00014   0.00139   0.00190   0.00329   1.71144
   A109       1.86070  -0.00019   0.00009   0.00159   0.00165   1.86235
   A110       1.83986   0.00008  -0.00009  -0.00052  -0.00063   1.83923
   A111       2.01807  -0.00012   0.00091  -0.00023   0.00067   2.01875
   A112       1.86229  -0.00018   0.00149   0.00049   0.00196   1.86425
   A113       2.12067   0.00027  -0.00299  -0.00228  -0.00526   2.11540
    D1       -0.94656   0.00001   0.00109  -0.00128  -0.00017  -0.94673
    D2        1.15656   0.00000   0.00089  -0.00099  -0.00008   1.15648
    D3       -3.08570   0.00000   0.00102  -0.00122  -0.00020  -3.08590
    D4       -3.04089   0.00001   0.00113  -0.00131  -0.00018  -3.04107
    D5       -0.93777   0.00000   0.00093  -0.00102  -0.00009  -0.93786
    D6        1.10315  -0.00001   0.00106  -0.00125  -0.00021   1.10294
    D7        1.15308  -0.00001   0.00090  -0.00143  -0.00054   1.15254
    D8       -3.02699  -0.00002   0.00071  -0.00114  -0.00044  -3.02744
    D9       -0.98607  -0.00002   0.00083  -0.00138  -0.00056  -0.98664
   D10       -1.02227   0.00002  -0.00089   0.00100   0.00010  -1.02218
   D11        1.07786  -0.00004  -0.00031   0.00019  -0.00012   1.07774
   D12       -3.12492  -0.00002  -0.00057   0.00058   0.00000  -3.12492
   D13        3.13802   0.00003  -0.00069   0.00075   0.00005   3.13807
   D14       -1.04503  -0.00004  -0.00012  -0.00005  -0.00017  -1.04520
   D15        1.03537  -0.00001  -0.00037   0.00034  -0.00004   1.03533
   D16        1.12580   0.00004  -0.00065   0.00079   0.00013   1.12594
   D17       -3.05725  -0.00003  -0.00007  -0.00002  -0.00008  -3.05733
   D18       -0.97685   0.00000  -0.00033   0.00037   0.00004  -0.97681
   D19       -1.24682  -0.00010   0.00136  -0.00227  -0.00090  -1.24772
   D20        1.86118  -0.00008   0.00172  -0.00120   0.00056   1.86174
   D21        2.91527  -0.00004   0.00084  -0.00201  -0.00118   2.91409
   D22       -0.25991  -0.00002   0.00120  -0.00093   0.00028  -0.25963
   D23        0.85964  -0.00006   0.00119  -0.00236  -0.00117   0.85847
   D24       -2.31555  -0.00004   0.00155  -0.00128   0.00029  -2.31526
   D25       -3.13524  -0.00015  -0.00002   0.00043   0.00046  -3.13478
   D26        0.04015  -0.00016  -0.00039  -0.00063  -0.00099   0.03916
   D27        2.96965   0.00018   0.00010   0.00177   0.00188   2.97153
   D28       -0.20777   0.00021   0.00048   0.00293   0.00343  -0.20434
   D29       -1.52853  -0.00026  -0.00881  -0.02975  -0.03858  -1.56711
   D30        1.03262  -0.00023   0.00015   0.00088   0.00103   1.03365
   D31       -0.98444  -0.00002  -0.00114  -0.00381  -0.00496  -0.98940
   D32        1.12101  -0.00001  -0.00128  -0.00403  -0.00532   1.11569
   D33       -3.12949  -0.00002  -0.00128  -0.00400  -0.00527  -3.13477
   D34       -3.07493  -0.00003  -0.00109  -0.00403  -0.00512  -3.08005
   D35       -0.96948  -0.00001  -0.00123  -0.00425  -0.00549  -0.97496
   D36        1.06320  -0.00002  -0.00123  -0.00421  -0.00544   1.05776
   D37        1.13323  -0.00004  -0.00102  -0.00404  -0.00504   1.12818
   D38       -3.04451  -0.00002  -0.00116  -0.00426  -0.00541  -3.04992
   D39       -1.01183  -0.00003  -0.00115  -0.00422  -0.00536  -1.01719
   D40        2.28281   0.00004  -0.00110   0.00060  -0.00051   2.28230
   D41       -0.84300   0.00002  -0.00034  -0.00026  -0.00060  -0.84360
   D42        0.16063   0.00001  -0.00102   0.00091  -0.00011   0.16052
   D43       -2.96518  -0.00001  -0.00026   0.00005  -0.00021  -2.96539
   D44       -1.86207   0.00001  -0.00085   0.00066  -0.00020  -1.86227
   D45        1.29530  -0.00001  -0.00009  -0.00021  -0.00030   1.29501
   D46       -3.13058  -0.00004   0.00068  -0.00070  -0.00001  -3.13059
   D47       -0.00704  -0.00001   0.00039  -0.00137  -0.00099  -0.00803
   D48       -0.00278  -0.00003   0.00002   0.00005   0.00007  -0.00270
   D49        3.12076   0.00001  -0.00028  -0.00062  -0.00090   3.11986
   D50        3.12836   0.00008   0.00027   0.00095   0.00121   3.12957
   D51        0.01787  -0.00002  -0.00011  -0.00107  -0.00118   0.01669
   D52       -0.00116   0.00006   0.00085   0.00029   0.00114  -0.00002
   D53       -3.11165  -0.00003   0.00048  -0.00173  -0.00125  -3.11290
   D54        0.00576  -0.00002  -0.00088  -0.00038  -0.00127   0.00448
   D55       -3.02721   0.00006  -0.00104  -0.00010  -0.00115  -3.02836
   D56       -3.11947  -0.00005  -0.00061   0.00022  -0.00039  -3.11986
   D57        0.13075   0.00003  -0.00077   0.00051  -0.00027   0.13048
   D58        0.00487  -0.00008  -0.00145  -0.00055  -0.00200   0.00287
   D59        3.13917  -0.00006  -0.00018  -0.00043  -0.00061   3.13856
   D60        3.11519   0.00002  -0.00108   0.00149   0.00040   3.11560
   D61       -0.03369   0.00004   0.00019   0.00161   0.00180  -0.03189
   D62       -0.00647   0.00006   0.00143   0.00057   0.00200  -0.00447
   D63        3.02884  -0.00002   0.00140   0.00016   0.00157   3.03041
   D64       -3.14059   0.00004   0.00012   0.00045   0.00057  -3.14002
   D65       -0.10529  -0.00004   0.00010   0.00004   0.00014  -0.10515
   D66        2.27532  -0.00009   0.00396  -0.00395   0.00002   2.27535
   D67        0.18453   0.00005   0.00236  -0.00502  -0.00266   0.18187
   D68       -2.09115  -0.00021   0.00601  -0.00291   0.00309  -2.08806
   D69       -0.73851   0.00000   0.00389  -0.00357   0.00032  -0.73819
   D70       -2.82930   0.00014   0.00228  -0.00464  -0.00236  -2.83167
   D71        1.17820  -0.00013   0.00593  -0.00253   0.00339   1.18159
   D72       -1.05005   0.00000   0.00072   0.00013   0.00085  -1.04920
   D73        3.12593   0.00000   0.00060   0.00026   0.00086   3.12679
   D74        1.09729  -0.00001   0.00063  -0.00027   0.00035   1.09764
   D75        1.05559   0.00001   0.00070   0.00024   0.00095   1.05654
   D76       -1.05161   0.00001   0.00059   0.00037   0.00096  -1.05065
   D77       -3.08025   0.00000   0.00061  -0.00016   0.00045  -3.07980
   D78       -3.14031   0.00000   0.00071   0.00013   0.00084  -3.13947
   D79        1.03568   0.00001   0.00059   0.00026   0.00085   1.03652
   D80       -0.99297   0.00000   0.00061  -0.00027   0.00034  -0.99263
   D81       -1.68772   0.00001   0.00264   0.00563   0.00827  -1.67945
   D82        1.35121   0.00000   0.00467   0.00304   0.00772   1.35892
   D83        0.42695   0.00002   0.00269   0.00549   0.00818   0.43512
   D84       -2.81731   0.00002   0.00472   0.00290   0.00763  -2.80969
   D85        2.45471   0.00005   0.00263   0.00625   0.00888   2.46359
   D86       -0.78955   0.00005   0.00467   0.00366   0.00833  -0.78122
   D87        3.03647  -0.00004   0.00092  -0.00211  -0.00120   3.03527
   D88       -0.12210  -0.00001   0.00192  -0.00192   0.00000  -0.12210
   D89       -0.01619  -0.00004  -0.00086   0.00008  -0.00078  -0.01697
   D90        3.10843  -0.00001   0.00015   0.00027   0.00041   3.10884
   D91       -3.05456   0.00010  -0.00058   0.00282   0.00224  -3.05232
   D92        0.10958  -0.00001  -0.00159   0.00007  -0.00152   0.10806
   D93        0.00829   0.00008   0.00096   0.00079   0.00175   0.01004
   D94       -3.11076  -0.00003  -0.00005  -0.00196  -0.00201  -3.11277
   D95        0.01837  -0.00001   0.00045  -0.00092  -0.00047   0.01790
   D96       -2.73171   0.00004   0.00224  -0.00135   0.00088  -2.73083
   D97       -3.10769  -0.00004  -0.00048  -0.00109  -0.00156  -3.10925
   D98        0.42541   0.00001   0.00132  -0.00152  -0.00021   0.42520
   D99        0.00294  -0.00010  -0.00073  -0.00142  -0.00215   0.00080
   D100       3.12623  -0.00003  -0.00054  -0.00026  -0.00081   3.12542
   D101       3.12197   0.00002   0.00028   0.00134   0.00162   3.12360
   D102      -0.03793   0.00008   0.00046   0.00250   0.00296  -0.03497
   D103      -0.01285   0.00007   0.00017   0.00142   0.00160  -0.01125
   D104       2.74082   0.00005  -0.00221   0.00147  -0.00076   2.74005
   D105      -3.13583   0.00000  -0.00001   0.00025   0.00024  -3.13559
   D106      -0.38217  -0.00002  -0.00240   0.00030  -0.00212  -0.38428
   D107       1.24170  -0.00004  -0.00370  -0.00450  -0.00820   1.23350
   D108      -3.07399  -0.00022  -0.00249  -0.00164  -0.00413  -3.07812
   D109      -0.65657  -0.00013  -0.00445  -0.00475  -0.00922  -0.66579
   D110      -1.44267   0.00001  -0.00130  -0.00481  -0.00610  -1.44877
   D111       0.52483  -0.00018  -0.00009  -0.00195  -0.00204   0.52279
   D112       2.94225  -0.00008  -0.00205  -0.00506  -0.00712   2.93513
   D113      -0.79799   0.00024   0.00074   0.00036   0.00086  -0.79713
   D114       1.84446   0.00064   0.00450   0.01195   0.01636   1.86082
   D115       2.89207   0.00006   0.01021   0.03664   0.04688   2.93895
   D116       0.17354  -0.00028   0.00688   0.02681   0.03368   0.20723
   D117       2.85544   0.00000  -0.00551  -0.01126  -0.01679   2.83865
   D118       0.97829   0.00000  -0.00766  -0.01438  -0.02205   0.95625
   D119      -1.32384   0.00013  -0.00772  -0.01218  -0.01990  -1.34374
   D120      -0.77546   0.00031  -0.00166   0.00009  -0.00151  -0.77697
   D121      -2.65261   0.00032  -0.00380  -0.00303  -0.00677  -2.65938
   D122       1.32844   0.00045  -0.00387  -0.00083  -0.00463   1.32382
   D123       3.07231   0.00002  -0.00104   0.00186   0.00082   3.07313
   D124       1.02384   0.00005  -0.00102   0.00258   0.00156   1.02540
   D125      -1.10405   0.00004  -0.00130   0.00337   0.00207  -1.10198
   D126      -1.09861  -0.00003  -0.00055   0.00076   0.00021  -1.09841
   D127       3.13610   0.00001  -0.00053   0.00148   0.00095   3.13705
   D128       1.00821   0.00000  -0.00082   0.00227   0.00145   1.00966
   D129       0.97949  -0.00004  -0.00095   0.00047  -0.00048   0.97901
   D130      -1.06898   0.00000  -0.00093   0.00119   0.00027  -1.06872
   D131       3.08631  -0.00001  -0.00121   0.00198   0.00077   3.08708
   D132      -1.11034  -0.00004   0.00085  -0.00242  -0.00157  -1.11191
   D133       3.09947  -0.00004   0.00082  -0.00187  -0.00105   3.09843
   D134       1.01236  -0.00006   0.00124  -0.00213  -0.00088   1.01148
   D135       1.01783   0.00003   0.00049  -0.00054  -0.00006   1.01777
   D136      -1.05554   0.00003   0.00045   0.00000   0.00046  -1.05508
   D137       3.14053   0.00001   0.00087  -0.00025   0.00062   3.14116
   D138       3.03266   0.00002   0.00056  -0.00073  -0.00017   3.03249
   D139       0.95928   0.00001   0.00053  -0.00018   0.00035   0.95964
   D140      -1.12782  -0.00001   0.00095  -0.00044   0.00051  -1.12731
   D141       1.27055   0.00007   0.00085  -0.00100  -0.00015   1.27040
   D142      -1.80734   0.00005   0.00166  -0.00092   0.00073  -1.80661
   D143      -2.89604   0.00006   0.00110  -0.00029   0.00082  -2.89522
   D144       0.30926   0.00004   0.00191  -0.00021   0.00170   0.31096
   D145      -0.82588   0.00004   0.00111  -0.00121  -0.00011  -0.82598
   D146       2.37942   0.00002   0.00192  -0.00113   0.00078   2.38020
   D147      -2.88516   0.00062  -0.00125  -0.00172  -0.00300  -2.88816
   D148       0.19033   0.00061  -0.00204  -0.00181  -0.00387   0.18646
   D149       2.84354   0.00006   0.00180   0.00176   0.00356   2.84710
   D150      -0.06082   0.00002  -0.00227   0.00229   0.00003  -0.06079
   D151      -0.23197   0.00007   0.00261   0.00186   0.00447  -0.22750
   D152      -3.13633   0.00003  -0.00146   0.00240   0.00093  -3.13540
   D153       1.72431   0.00055   0.00083   0.00104   0.00189   1.72620
   D154      -2.75494   0.00066   0.00288   0.00311   0.00598  -2.74896
   D155      -0.38961   0.00055   0.00293   0.00092   0.00382  -0.38579
         Item               Value     Threshold  Converged?
 Maximum Force            0.000839     0.000450     NO 
 RMS     Force            0.000146     0.000300     YES
 Maximum Displacement     0.032453     0.001800     NO 
 RMS     Displacement     0.007169     0.001200     NO 
 Predicted change in Energy=-1.476185D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.156243    0.770578    1.027017
      2          6           0       -4.602151    1.421339   -0.302210
      3          6           0       -4.733512    0.424716   -1.490516
      4          6           0       -3.434352   -0.303681   -1.786541
      5          8           0       -2.468156    0.434342   -2.342003
      6          8           0       -3.270737   -1.525362   -1.489697
      7          6           0       -1.261751    5.011251    1.807048
      8          6           0       -0.840612    4.575035    0.384208
      9          6           0       -0.247540    3.196326    0.356706
     10          6           0       -0.496216    2.089542   -0.437117
     11          7           0        0.752030    2.786602    1.253758
     12          6           0        1.075757    1.483884    0.991932
     13          7           0        0.336740    1.031540   -0.033468
     14          6           0        6.032329    1.156419    1.228464
     15          6           0        5.943617   -0.285020    0.650548
     16          6           0        4.723698   -0.487306   -0.204728
     17          6           0        3.472910   -1.016007    0.073653
     18          7           0        4.627466   -0.021413   -1.525917
     19          6           0        3.362454   -0.258529   -1.994507
     20          7           0        2.631601   -0.855571   -1.040139
     21          1           0       -4.813987   -0.064877    1.300136
     22          1           0       -4.181628    1.503110    1.844255
     23          1           0       -3.131508    0.385869    0.950378
     24          1           0       -5.581211    1.900019   -0.164878
     25          1           0       -3.896603    2.215577   -0.582076
     26          1           0       -5.496703   -0.327679   -1.265844
     27          1           0       -5.035780    0.978636   -2.387517
     28          1           0       -1.969680    4.299513    2.247410
     29          1           0       -1.745491    5.993983    1.774944
     30          1           0       -0.400629    5.102467    2.483768
     31          1           0       -1.710491    4.586230   -0.281094
     32          1           0       -0.126682    5.303624   -0.026910
     33          1           0       -1.207158    1.970243   -1.240845
     34          1           0        1.146691    3.357195    1.990500
     35          1           0        1.819108    0.923746    1.534261
     36          1           0        6.077778    1.909378    0.431393
     37          1           0        5.163022    1.378195    1.859293
     38          1           0        6.934182    1.262009    1.842144
     39          1           0        5.915508   -1.005563    1.475449
     40          1           0        6.852759   -0.507421    0.075073
     41          1           0        3.130948   -1.502218    0.973449
     42          1           0        5.379181    0.405684   -2.053755
     43          1           0        3.014619    0.014166   -2.978278
     44          8           0       -0.345952   -0.689044   -2.664351
     45          1           0       -0.243925   -1.274904   -3.432985
     46          1           0       -1.491694   -0.117107   -2.571179
     47          6           0       -2.362064   -1.742463    3.250252
     48          1           0       -2.500564   -1.203916    2.308246
     49          1           0       -3.173240   -2.477348    3.344662
     50          1           0       -2.476578   -1.020710    4.068198
     51          6           0       -0.977443   -2.425226    3.328017
     52          1           0       -0.848719   -2.894634    4.311803
     53          1           0       -0.186133   -1.670253    3.226486
     54          6           0       -0.752280   -3.527198    2.246837
     55          1           0       -1.463506   -4.348030    2.399661
     56          1           0        0.262019   -3.931036    2.338609
     57          6           0       -0.918079   -2.937415    0.859799
     58          8           0        0.004179   -2.156104    0.401569
     59          7           0       -2.047180   -3.183881    0.185044
     60          1           0       -2.349899   -2.627211   -0.640823
     61          1           0       -2.741380   -3.800137    0.591187
     62         30           0        0.554899   -0.813523   -0.959913
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1728389      0.1078648      0.0919055
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2960.9160415069 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19707 LenP2D=   74142.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.66D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000350    0.000403   -0.000240 Ang=   0.07 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48715068     A.U. after    9 cycles
            NFock=  9  Conv=0.98D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19707 LenP2D=   74142.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000002100    0.000011238   -0.000070343
      3        6          -0.000050128   -0.000049249    0.000047190
      4        6           0.000485724    0.000351878   -0.000236230
      5        8          -0.000421898   -0.000388950    0.000053485
      6        8          -0.000290486    0.000148276   -0.000017889
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000040082   -0.000023999    0.000071064
      9        6           0.000035459    0.000042645    0.000099409
     10        6           0.000007349   -0.000104716   -0.000079944
     11        7          -0.000056706   -0.000034994   -0.000003782
     12        6          -0.000077040    0.000092995    0.000011307
     13        7          -0.000002303   -0.000100569    0.000062145
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000001332   -0.000050574   -0.000006624
     16        6           0.000069475   -0.000021621   -0.000240565
     17        6          -0.000146769    0.000156792    0.000022310
     18        7           0.000109685   -0.000095850    0.000116658
     19        6          -0.000093474   -0.000096290    0.000025739
     20        7          -0.000058064   -0.000031283   -0.000015952
     21        1           0.000044013    0.000049342   -0.000023597
     22        1           0.000020861   -0.000021178   -0.000023630
     23        1          -0.000036853    0.000009741   -0.000010685
     24        1           0.000030760    0.000010868   -0.000016654
     25        1          -0.000023891    0.000042391    0.000009067
     26        1           0.000024665    0.000007583    0.000005022
     27        1          -0.000003154   -0.000031904    0.000040162
     28        1          -0.000072113   -0.000068716    0.000028142
     29        1           0.000027398   -0.000034729    0.000005059
     30        1           0.000015521   -0.000026648    0.000039097
     31        1           0.000001625    0.000007799   -0.000037996
     32        1          -0.000019462    0.000017814   -0.000000165
     33        1          -0.000004050    0.000014484   -0.000010588
     34        1           0.000056152    0.000009044   -0.000031874
     35        1          -0.000004187    0.000014120    0.000024926
     36        1          -0.000002622   -0.000025245    0.000021074
     37        1          -0.000019487   -0.000004425    0.000013883
     38        1          -0.000028198   -0.000000964   -0.000024452
     39        1           0.000012162   -0.000030470   -0.000017989
     40        1           0.000000698    0.000045086    0.000027866
     41        1           0.000043253   -0.000038813   -0.000015986
     42        1          -0.000041685    0.000036354   -0.000007021
     43        1           0.000029971   -0.000038542    0.000011088
     44        8          -0.000031978   -0.000303309    0.000411953
     45        1           0.000134174   -0.000169906   -0.000324012
     46        1          -0.000097370    0.000550701   -0.000063455
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000000179   -0.000033821   -0.000031352
     49        1          -0.000030063    0.000019823   -0.000052528
     50        1           0.000037568    0.000025969    0.000025640
     51        6           0.000039752    0.000052880   -0.000149094
     52        1          -0.000000046   -0.000012417    0.000010619
     53        1           0.000084362    0.000006196    0.000029460
     54        6          -0.000040941    0.000084249   -0.000003745
     55        1          -0.000006426   -0.000067031    0.000008791
     56        1          -0.000013670   -0.000015310    0.000009897
     57        6           0.000271821    0.000273345   -0.000970032
     58        8          -0.000578223   -0.000177962    0.000674127
     59        7           0.000583711   -0.000254769    0.000575169
     60        1          -0.000124581    0.000009601   -0.000124394
     61        1          -0.000026809    0.000012306    0.000031541
     62       30           0.000260839    0.000184699    0.000009800
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000970032 RMS     0.000159519

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000710450 RMS     0.000118663
 Search for a local minimum.
 Step number  83 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   79   80   81   82   83
 DE= -1.57D-05 DEPred=-1.48D-05 R= 1.06D+00
 TightC=F SS=  1.41D+00  RLast= 9.25D-02 DXNew= 1.8981D+00 2.7737D-01
 Trust test= 1.06D+00 RLast= 9.25D-02 DXMaxT set to 1.13D+00
 ITU=  1  1  1  1  1  1  1  1  0  0 -1  0  0  0  0  0  0 -1  1  1
 ITU=  1  1  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0
     Eigenvalues ---    0.00050   0.00130   0.00246   0.00254   0.00255
     Eigenvalues ---    0.00305   0.00328   0.00347   0.00390   0.00538
     Eigenvalues ---    0.00595   0.00770   0.00854   0.01186   0.01230
     Eigenvalues ---    0.01459   0.01679   0.01864   0.02076   0.02214
     Eigenvalues ---    0.02255   0.02326   0.02363   0.02418   0.02523
     Eigenvalues ---    0.02612   0.02635   0.02741   0.02840   0.03137
     Eigenvalues ---    0.03236   0.03335   0.03407   0.03736   0.03858
     Eigenvalues ---    0.03990   0.04027   0.04192   0.04370   0.04565
     Eigenvalues ---    0.04693   0.04747   0.04930   0.04983   0.05266
     Eigenvalues ---    0.05332   0.05357   0.05411   0.05453   0.05459
     Eigenvalues ---    0.05525   0.05561   0.05574   0.05608   0.05640
     Eigenvalues ---    0.05856   0.06737   0.07760   0.08424   0.08576
     Eigenvalues ---    0.08667   0.08927   0.09162   0.09431   0.09551
     Eigenvalues ---    0.10031   0.10452   0.11737   0.11921   0.12437
     Eigenvalues ---    0.12479   0.12889   0.12918   0.13312   0.13879
     Eigenvalues ---    0.13918   0.14869   0.15460   0.15650   0.15778
     Eigenvalues ---    0.15915   0.15973   0.15980   0.15994   0.15999
     Eigenvalues ---    0.16004   0.16019   0.16021   0.16035   0.16049
     Eigenvalues ---    0.16056   0.16093   0.16131   0.16148   0.16515
     Eigenvalues ---    0.16569   0.17012   0.17621   0.18211   0.19177
     Eigenvalues ---    0.20154   0.21001   0.21435   0.21797   0.22696
     Eigenvalues ---    0.22729   0.22927   0.23395   0.23712   0.23938
     Eigenvalues ---    0.24311   0.24680   0.25087   0.26355   0.27306
     Eigenvalues ---    0.28287   0.28442   0.29101   0.29376   0.29853
     Eigenvalues ---    0.30213   0.30812   0.32139   0.32542   0.33366
     Eigenvalues ---    0.34082   0.36762   0.36883   0.37019   0.37027
     Eigenvalues ---    0.37159   0.37204   0.37207   0.37213   0.37218
     Eigenvalues ---    0.37225   0.37226   0.37230   0.37232   0.37237
     Eigenvalues ---    0.37239   0.37257   0.37258   0.37266   0.37269
     Eigenvalues ---    0.37275   0.37307   0.37377   0.37459   0.37684
     Eigenvalues ---    0.37847   0.38001   0.38724   0.40261   0.42664
     Eigenvalues ---    0.43543   0.43831   0.45874   0.47338   0.47492
     Eigenvalues ---    0.47708   0.47784   0.49125   0.50492   0.50990
     Eigenvalues ---    0.56502   0.58400   0.59719   0.60043   0.61261
     Eigenvalues ---    0.67337   0.71105   0.95726   4.088891000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    83   82   81   80   79
 RFO step:  Lambda=-5.67951391D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.38576   -0.32695   -0.03396   -0.06590    0.04105
 Iteration  1 RMS(Cart)=  0.00766243 RMS(Int)=  0.00001681
 Iteration  2 RMS(Cart)=  0.00003425 RMS(Int)=  0.00000468
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000468
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438   0.00000   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00014   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734  -0.00013   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383  -0.00011   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117  -0.00012   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691   0.00011   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00004   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937  -0.00012   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560  -0.00003   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00013   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00003   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752  -0.00004   0.00000   0.00000   0.00000   6.28752
    R1        2.92094   0.00011   0.00011  -0.00008   0.00003   2.92097
    R2        2.07458  -0.00007   0.00011  -0.00005   0.00006   2.07464
    R3        2.07451  -0.00003   0.00002  -0.00003  -0.00002   2.07449
    R4        2.07350  -0.00004   0.00005  -0.00009  -0.00004   2.07346
    R5        2.94129  -0.00003   0.00008  -0.00017  -0.00008   2.94121
    R6        2.07573  -0.00002   0.00005  -0.00004   0.00002   2.07575
    R7        2.07607   0.00001   0.00006   0.00002   0.00008   2.07615
    R8        2.86965  -0.00005   0.00027   0.00001   0.00028   2.86994
    R9        2.06926  -0.00002  -0.00001   0.00001   0.00000   2.06926
   R10        2.07251  -0.00005   0.00007  -0.00006   0.00001   2.07252
   R11        2.52599  -0.00052  -0.00060  -0.00063  -0.00124   2.52474
   R12        2.39585  -0.00009   0.00009   0.00002   0.00010   2.39595
   R13        2.16297   0.00000  -0.00032   0.00000  -0.00032   2.16265
   R14        6.81369   0.00016   0.01253  -0.00719   0.00535   6.81903
   R15        2.92274  -0.00007   0.00012  -0.00016  -0.00004   2.92270
   R16        2.07152   0.00010  -0.00018   0.00018   0.00001   2.07152
   R17        2.07078  -0.00004   0.00009  -0.00010  -0.00001   2.07077
   R18        2.07681   0.00004  -0.00003   0.00004   0.00002   2.07683
   R19        2.83669  -0.00002  -0.00005   0.00009   0.00004   2.83672
   R20        2.06961   0.00003  -0.00004   0.00004   0.00000   2.06961
   R21        2.07832   0.00000  -0.00004  -0.00005  -0.00009   2.07823
   R22        2.61641   0.00010  -0.00008   0.00018   0.00009   2.61650
   R23        2.65351  -0.00007  -0.00011  -0.00015  -0.00026   2.65325
   R24        2.65647   0.00000  -0.00012   0.00001  -0.00012   2.65635
   R25        2.04025   0.00001   0.00003  -0.00005  -0.00002   2.04023
   R26        2.58446  -0.00008   0.00012   0.00002   0.00014   2.58459
   R27        1.91238   0.00000   0.00001   0.00002   0.00003   1.91241
   R28        2.53689   0.00002  -0.00004   0.00003  -0.00001   2.53688
   R29        2.03569   0.00001  -0.00001  -0.00004  -0.00005   2.03564
   R30        3.92324  -0.00004  -0.00116  -0.00065  -0.00181   3.92143
   R31        2.93948   0.00009   0.00027   0.00010   0.00037   2.93985
   R32        2.07383  -0.00003   0.00002  -0.00004  -0.00002   2.07380
   R33        2.07252   0.00002  -0.00004   0.00008   0.00004   2.07256
   R34        2.07103  -0.00004   0.00005  -0.00014  -0.00010   2.07094
   R35        2.84127   0.00004  -0.00004   0.00008   0.00004   2.84131
   R36        2.07047   0.00000  -0.00003   0.00007   0.00004   2.07051
   R37        2.07627  -0.00002  -0.00005  -0.00005  -0.00010   2.07617
   R38        2.61950   0.00009   0.00000   0.00018   0.00017   2.61967
   R39        2.65361  -0.00015  -0.00021  -0.00024  -0.00045   2.65316
   R40        2.65510  -0.00005  -0.00008  -0.00005  -0.00012   2.65498
   R41        2.03790  -0.00002   0.00000   0.00003   0.00003   2.03794
   R42        2.58834   0.00002   0.00001  -0.00002  -0.00001   2.58833
   R43        1.91423  -0.00002   0.00001   0.00002   0.00002   1.91425
   R44        2.53634  -0.00007   0.00012   0.00005   0.00017   2.53651
   R45        2.03806  -0.00003  -0.00001   0.00000  -0.00001   2.03805
   R46        3.92813  -0.00008  -0.00133  -0.00091  -0.00224   3.92589
   R47        1.83648   0.00032  -0.00020   0.00056   0.00037   1.83685
   R48        2.42630   0.00037   0.00063   0.00003   0.00066   2.42697
   R49        3.65071   0.00017   0.00011  -0.00020  -0.00009   3.65063
   R50        2.06715   0.00001  -0.00006  -0.00003  -0.00008   2.06707
   R51        2.07610   0.00001   0.00018  -0.00053  -0.00035   2.07575
   R52        2.07274   0.00003   0.00004  -0.00002   0.00002   2.07277
   R53        2.92107   0.00010  -0.00006   0.00001  -0.00006   2.92101
   R54        2.07418   0.00001  -0.00009  -0.00021  -0.00030   2.07389
   R55        2.07566   0.00007   0.00006  -0.00032  -0.00025   2.07541
   R56        2.94821  -0.00006  -0.00021  -0.00026  -0.00047   2.94774
   R57        2.07264   0.00005   0.00004   0.00012   0.00016   2.07280
   R58        2.07036   0.00000   0.00009  -0.00008   0.00001   2.07037
   R59        2.86542  -0.00011  -0.00020  -0.00002  -0.00022   2.86520
   R60        2.44278  -0.00071   0.00053  -0.00056  -0.00003   2.44275
   R61        2.52892  -0.00059   0.00037  -0.00054  -0.00017   2.52875
   R62        3.76025   0.00010   0.00120  -0.00010   0.00110   3.76134
   R63        1.96711   0.00013  -0.00057   0.00017  -0.00041   1.96670
   R64        1.91473   0.00002  -0.00007   0.00019   0.00011   1.91484
    A1        1.94067  -0.00001  -0.00008   0.00004  -0.00003   1.94064
    A2        1.93112   0.00001   0.00005   0.00003   0.00009   1.93121
    A3        1.93582  -0.00001   0.00008  -0.00020  -0.00012   1.93569
    A4        1.88468   0.00001   0.00002   0.00012   0.00014   1.88481
    A5        1.88609   0.00001  -0.00018  -0.00004  -0.00023   1.88587
    A6        1.88341   0.00000   0.00011   0.00006   0.00017   1.88358
    A7        1.99469  -0.00016   0.00024  -0.00037  -0.00012   1.99457
    A8        1.91037   0.00006  -0.00012   0.00010  -0.00003   1.91035
    A9        1.91577   0.00004  -0.00002   0.00004   0.00002   1.91579
   A10        1.87472   0.00004  -0.00002   0.00007   0.00004   1.87476
   A11        1.89930   0.00006  -0.00013   0.00019   0.00006   1.89936
   A12        1.86422  -0.00004   0.00005  -0.00001   0.00003   1.86425
   A13        1.96466  -0.00015   0.00025  -0.00014   0.00012   1.96478
   A14        1.91999   0.00001   0.00021  -0.00012   0.00009   1.92009
   A15        1.90106   0.00007  -0.00022   0.00008  -0.00015   1.90091
   A16        1.88251   0.00004  -0.00027  -0.00008  -0.00035   1.88216
   A17        1.89506   0.00005  -0.00001   0.00024   0.00022   1.89529
   A18        1.89944  -0.00002   0.00003   0.00003   0.00006   1.89950
   A19        2.02035   0.00017   0.00007   0.00014   0.00020   2.02055
   A20        2.12583  -0.00023  -0.00028  -0.00033  -0.00060   2.12523
   A21        2.13654   0.00005   0.00023   0.00017   0.00040   2.13693
   A22        2.01955   0.00006   0.00104  -0.00015   0.00092   2.02047
   A23        1.48590   0.00003  -0.00172   0.00065  -0.00107   1.48483
   A24        1.94151  -0.00002  -0.00008  -0.00024  -0.00032   1.94119
   A25        1.92430   0.00000   0.00006   0.00011   0.00017   1.92446
   A26        1.95684   0.00001   0.00017   0.00004   0.00021   1.95705
   A27        1.88490   0.00001   0.00005   0.00008   0.00013   1.88503
   A28        1.88867  -0.00001  -0.00005  -0.00020  -0.00025   1.88842
   A29        1.86450   0.00000  -0.00015   0.00023   0.00008   1.86458
   A30        1.96435  -0.00005  -0.00006   0.00023   0.00017   1.96452
   A31        1.91738   0.00004  -0.00010   0.00006  -0.00004   1.91735
   A32        1.91113  -0.00002   0.00011  -0.00025  -0.00014   1.91099
   A33        1.88816   0.00002  -0.00007   0.00004  -0.00003   1.88814
   A34        1.92318   0.00002   0.00007  -0.00011  -0.00004   1.92314
   A35        1.85641  -0.00002   0.00005   0.00003   0.00007   1.85648
   A36        2.31006   0.00006  -0.00025  -0.00009  -0.00034   2.30972
   A37        2.13831  -0.00007   0.00021   0.00012   0.00033   2.13864
   A38        1.83473   0.00001   0.00005  -0.00003   0.00002   1.83475
   A39        1.90772  -0.00004  -0.00004   0.00007   0.00003   1.90774
   A40        2.25676   0.00001   0.00000  -0.00010  -0.00010   2.25666
   A41        2.11856   0.00004   0.00003   0.00004   0.00007   2.11862
   A42        1.90089   0.00001   0.00001  -0.00001   0.00000   1.90089
   A43        2.18729   0.00001   0.00007   0.00007   0.00014   2.18743
   A44        2.19461  -0.00001  -0.00005  -0.00004  -0.00009   2.19452
   A45        1.91440   0.00004  -0.00014   0.00013  -0.00001   1.91439
   A46        2.16790  -0.00005   0.00000  -0.00028  -0.00027   2.16763
   A47        2.20087   0.00001   0.00014   0.00014   0.00028   2.20115
   A48        1.86702  -0.00002   0.00012  -0.00016  -0.00003   1.86699
   A49        2.21806  -0.00002  -0.00104  -0.00079  -0.00184   2.21622
   A50        2.19255   0.00004   0.00093   0.00087   0.00180   2.19434
   A51        1.94799  -0.00001  -0.00016  -0.00020  -0.00035   1.94764
   A52        1.93465  -0.00001  -0.00007  -0.00010  -0.00017   1.93448
   A53        1.92224   0.00001  -0.00003  -0.00002  -0.00005   1.92219
   A54        1.88794   0.00001   0.00014   0.00008   0.00022   1.88816
   A55        1.88233   0.00000   0.00012   0.00019   0.00030   1.88263
   A56        1.88672   0.00000   0.00002   0.00006   0.00008   1.88680
   A57        1.96307  -0.00003  -0.00030  -0.00005  -0.00035   1.96272
   A58        1.90833   0.00002   0.00005  -0.00010  -0.00005   1.90828
   A59        1.91238  -0.00001  -0.00007  -0.00012  -0.00019   1.91219
   A60        1.89545   0.00000   0.00007   0.00014   0.00021   1.89566
   A61        1.92431   0.00004   0.00007   0.00010   0.00017   1.92448
   A62        1.85714  -0.00001   0.00021   0.00004   0.00024   1.85739
   A63        2.30392  -0.00006  -0.00052  -0.00042  -0.00095   2.30298
   A64        2.14858   0.00003   0.00054   0.00037   0.00091   2.14949
   A65        1.82726   0.00003  -0.00002   0.00010   0.00008   1.82734
   A66        1.91511  -0.00002   0.00002  -0.00007  -0.00005   1.91506
   A67        2.24676  -0.00001  -0.00018  -0.00013  -0.00031   2.24645
   A68        2.12120   0.00004   0.00016   0.00019   0.00036   2.12156
   A69        1.90471  -0.00003   0.00012  -0.00006   0.00005   1.90476
   A70        2.18866   0.00004   0.00007   0.00014   0.00021   2.18887
   A71        2.18965  -0.00001  -0.00015  -0.00007  -0.00022   2.18943
   A72        1.91416   0.00005  -0.00012   0.00010  -0.00002   1.91414
   A73        2.17264  -0.00004  -0.00001  -0.00013  -0.00014   2.17250
   A74        2.19625  -0.00001   0.00014   0.00002   0.00016   2.19641
   A75        1.86337  -0.00002   0.00000  -0.00007  -0.00007   1.86329
   A76        2.17722   0.00005  -0.00087  -0.00069  -0.00157   2.17566
   A77        2.16815  -0.00003   0.00042   0.00030   0.00072   2.16888
   A78        2.00382  -0.00008   0.00121  -0.00192  -0.00072   2.00310
   A79        2.22686   0.00000   0.00070  -0.00046   0.00021   2.22708
   A80        1.96145   0.00018   0.00054   0.00310   0.00365   1.96511
   A81        1.07864   0.00002  -0.00323   0.00204  -0.00119   1.07745
   A82        3.00307  -0.00002  -0.00073   0.00011  -0.00061   3.00247
   A83        1.88582  -0.00004  -0.00032   0.00010  -0.00023   1.88559
   A84        1.88074   0.00004   0.00030  -0.00002   0.00028   1.88101
   A85        1.95433  -0.00004   0.00069  -0.00051   0.00018   1.95451
   A86        1.87443   0.00001   0.00014   0.00030   0.00043   1.87486
   A87        1.94078   0.00008  -0.00042   0.00037  -0.00005   1.94073
   A88        1.92480  -0.00005  -0.00037  -0.00021  -0.00058   1.92422
   A89        1.91669   0.00001   0.00033  -0.00040  -0.00007   1.91663
   A90        1.91460   0.00005  -0.00088   0.00063  -0.00024   1.91436
   A91        1.98931  -0.00004   0.00055  -0.00029   0.00026   1.98957
   A92        1.86744  -0.00002   0.00001   0.00006   0.00006   1.86751
   A93        1.87774   0.00001  -0.00009  -0.00026  -0.00035   1.87739
   A94        1.89385  -0.00001   0.00007   0.00026   0.00033   1.89418
   A95        1.91608   0.00007   0.00017   0.00008   0.00025   1.91633
   A96        1.91338   0.00007  -0.00019  -0.00009  -0.00028   1.91310
   A97        1.92134  -0.00024   0.00055  -0.00022   0.00034   1.92168
   A98        1.88895  -0.00005  -0.00013  -0.00011  -0.00024   1.88871
   A99        1.92585   0.00007  -0.00013   0.00033   0.00019   1.92605
   A100       1.89782   0.00008  -0.00029   0.00002  -0.00027   1.89755
   A101       2.07298  -0.00024  -0.00011  -0.00027  -0.00038   2.07260
   A102       2.07355  -0.00037   0.00041  -0.00053  -0.00012   2.07343
   A103       2.13475   0.00062  -0.00033   0.00080   0.00047   2.13523
   A104       2.58265   0.00045   0.00229  -0.00252  -0.00021   2.58244
   A105       2.14945   0.00016  -0.00012   0.00091   0.00079   2.15024
   A106       2.08055  -0.00009   0.00035  -0.00030   0.00006   2.08061
   A107       2.03088  -0.00007   0.00004  -0.00092  -0.00088   2.03000
   A108       1.71144   0.00011   0.00155   0.00287   0.00442   1.71586
   A109       1.86235  -0.00015   0.00063   0.00104   0.00165   1.86401
   A110       1.83923   0.00007   0.00006   0.00051   0.00057   1.83980
   A111       2.01875  -0.00005   0.00021  -0.00119  -0.00099   2.01775
   A112       1.86425  -0.00018   0.00113   0.00059   0.00171   1.86596
   A113       2.11540   0.00020  -0.00269  -0.00246  -0.00515   2.11025
    D1       -0.94673   0.00000   0.00017  -0.00122  -0.00105  -0.94778
    D2        1.15648   0.00000   0.00021  -0.00131  -0.00110   1.15539
    D3       -3.08590   0.00000   0.00018  -0.00124  -0.00106  -3.08696
    D4       -3.04107  -0.00001   0.00016  -0.00142  -0.00126  -3.04233
    D5       -0.93786  -0.00001   0.00020  -0.00151  -0.00130  -0.93916
    D6        1.10294  -0.00001   0.00018  -0.00144  -0.00127   1.10167
    D7        1.15254   0.00000  -0.00006  -0.00139  -0.00144   1.15109
    D8       -3.02744  -0.00001  -0.00002  -0.00147  -0.00149  -3.02893
    D9       -0.98664  -0.00001  -0.00004  -0.00141  -0.00145  -0.98809
   D10       -1.02218   0.00003  -0.00004  -0.00020  -0.00024  -1.02242
   D11        1.07774  -0.00002  -0.00006  -0.00048  -0.00054   1.07720
   D12       -3.12492   0.00001  -0.00004  -0.00046  -0.00050  -3.12542
   D13        3.13807   0.00002  -0.00002  -0.00014  -0.00016   3.13791
   D14       -1.04520  -0.00002  -0.00004  -0.00042  -0.00046  -1.04566
   D15        1.03533   0.00000  -0.00002  -0.00040  -0.00042   1.03491
   D16        1.12594   0.00002   0.00001  -0.00026  -0.00025   1.12569
   D17       -3.05733  -0.00003  -0.00002  -0.00054  -0.00055  -3.05788
   D18       -0.97681   0.00000   0.00001  -0.00052  -0.00051  -0.97732
   D19       -1.24772  -0.00003   0.00002  -0.00017  -0.00015  -1.24787
   D20        1.86174  -0.00007   0.00076  -0.00098  -0.00021   1.86153
   D21        2.91409   0.00002  -0.00022   0.00012  -0.00011   2.91399
   D22       -0.25963  -0.00002   0.00052  -0.00069  -0.00016  -0.25980
   D23        0.85847   0.00000  -0.00010  -0.00001  -0.00011   0.85836
   D24       -2.31526  -0.00004   0.00064  -0.00081  -0.00017  -2.31542
   D25       -3.13478  -0.00016  -0.00049  -0.00203  -0.00252  -3.13730
   D26        0.03916  -0.00012  -0.00123  -0.00121  -0.00244   0.03672
   D27        2.97153   0.00010   0.00094   0.00118   0.00211   2.97364
   D28       -0.20434   0.00006   0.00173   0.00032   0.00204  -0.20230
   D29       -1.56711  -0.00010  -0.01193   0.01225   0.00031  -1.56680
   D30        1.03365  -0.00005   0.00030   0.00014   0.00045   1.03410
   D31       -0.98940  -0.00002  -0.00277  -0.00341  -0.00618  -0.99557
   D32        1.11569   0.00001  -0.00296  -0.00317  -0.00613   1.10956
   D33       -3.13477   0.00000  -0.00290  -0.00325  -0.00614  -3.14091
   D34       -3.08005  -0.00002  -0.00282  -0.00343  -0.00625  -3.08629
   D35       -0.97496   0.00000  -0.00301  -0.00319  -0.00620  -0.98116
   D36        1.05776   0.00000  -0.00295  -0.00326  -0.00621   1.05155
   D37        1.12818  -0.00003  -0.00277  -0.00382  -0.00659   1.12160
   D38       -3.04992  -0.00001  -0.00296  -0.00358  -0.00654  -3.05646
   D39       -1.01719  -0.00002  -0.00290  -0.00365  -0.00655  -1.02374
   D40        2.28230   0.00004  -0.00060  -0.00170  -0.00230   2.28000
   D41       -0.84360   0.00003  -0.00076  -0.00178  -0.00255  -0.84615
   D42        0.16052   0.00000  -0.00039  -0.00195  -0.00234   0.15817
   D43       -2.96539  -0.00001  -0.00056  -0.00203  -0.00259  -2.96798
   D44       -1.86227   0.00000  -0.00045  -0.00194  -0.00239  -1.86467
   D45        1.29501  -0.00001  -0.00061  -0.00202  -0.00264   1.29237
   D46       -3.13059  -0.00003  -0.00006  -0.00031  -0.00037  -3.13097
   D47       -0.00803   0.00000  -0.00049   0.00000  -0.00048  -0.00851
   D48       -0.00270  -0.00002   0.00008  -0.00024  -0.00015  -0.00286
   D49        3.11986   0.00002  -0.00034   0.00007  -0.00027   3.11959
   D50        3.12957   0.00001   0.00046  -0.00003   0.00043   3.13000
   D51        0.01669  -0.00001  -0.00065  -0.00071  -0.00137   0.01532
   D52       -0.00002   0.00000   0.00033  -0.00009   0.00024   0.00023
   D53       -3.11290  -0.00003  -0.00078  -0.00077  -0.00155  -3.11445
   D54        0.00448   0.00003  -0.00047   0.00048   0.00001   0.00449
   D55       -3.02836   0.00004  -0.00060   0.00119   0.00059  -3.02778
   D56       -3.11986   0.00000  -0.00009   0.00020   0.00011  -3.11975
   D57        0.13048   0.00002  -0.00022   0.00091   0.00069   0.13117
   D58        0.00287   0.00002  -0.00065   0.00040  -0.00025   0.00262
   D59        3.13856  -0.00001  -0.00023   0.00009  -0.00014   3.13842
   D60        3.11560   0.00004   0.00047   0.00109   0.00156   3.11716
   D61       -0.03189   0.00002   0.00089   0.00078   0.00167  -0.03022
   D62       -0.00447  -0.00003   0.00068  -0.00054   0.00015  -0.00432
   D63        3.03041  -0.00005   0.00065  -0.00136  -0.00071   3.02970
   D64       -3.14002   0.00000   0.00025  -0.00021   0.00004  -3.13999
   D65       -0.10515  -0.00002   0.00022  -0.00104  -0.00082  -0.10597
   D66        2.27535  -0.00001   0.00088  -0.00434  -0.00346   2.27189
   D67        0.18187   0.00005  -0.00021  -0.00462  -0.00483   0.17704
   D68       -2.08806  -0.00015   0.00263  -0.00259   0.00004  -2.08802
   D69       -0.73819   0.00002   0.00081  -0.00342  -0.00261  -0.74080
   D70       -2.83167   0.00008  -0.00028  -0.00370  -0.00398  -2.83565
   D71        1.18159  -0.00012   0.00256  -0.00167   0.00089   1.18248
   D72       -1.04920  -0.00001   0.00049  -0.00043   0.00006  -1.04914
   D73        3.12679   0.00000   0.00057  -0.00051   0.00006   3.12685
   D74        1.09764   0.00001   0.00033  -0.00043  -0.00010   1.09754
   D75        1.05654  -0.00001   0.00051  -0.00053  -0.00002   1.05653
   D76       -1.05065   0.00000   0.00059  -0.00061  -0.00002  -1.05067
   D77       -3.07980   0.00001   0.00035  -0.00052  -0.00017  -3.07998
   D78       -3.13947  -0.00001   0.00047  -0.00052  -0.00005  -3.13952
   D79        1.03652   0.00000   0.00054  -0.00060  -0.00006   1.03646
   D80       -0.99263   0.00001   0.00031  -0.00052  -0.00021  -0.99284
   D81       -1.67945   0.00004   0.00311   0.01084   0.01396  -1.66550
   D82        1.35892   0.00001   0.00308   0.01163   0.01471   1.37363
   D83        0.43512   0.00004   0.00303   0.01079   0.01381   0.44894
   D84       -2.80969   0.00002   0.00300   0.01157   0.01456  -2.79512
   D85        2.46359   0.00005   0.00336   0.01096   0.01432   2.47791
   D86       -0.78122   0.00003   0.00333   0.01175   0.01507  -0.76615
   D87        3.03527  -0.00004  -0.00049   0.00083   0.00034   3.03561
   D88       -0.12210  -0.00003   0.00029  -0.00009   0.00019  -0.12190
   D89       -0.01697  -0.00002  -0.00049   0.00013  -0.00036  -0.01733
   D90        3.10884  -0.00001   0.00028  -0.00079  -0.00051   3.10834
   D91       -3.05232   0.00003   0.00083  -0.00104  -0.00021  -3.05253
   D92        0.10806   0.00001  -0.00099  -0.00177  -0.00276   0.10530
   D93        0.01004   0.00001   0.00077  -0.00047   0.00029   0.01033
   D94       -3.11277  -0.00002  -0.00106  -0.00120  -0.00226  -3.11503
   D95        0.01790   0.00002   0.00004   0.00026   0.00030   0.01820
   D96       -2.73083   0.00004   0.00102   0.00131   0.00233  -2.72850
   D97       -3.10925   0.00002  -0.00066   0.00110   0.00044  -3.10882
   D98        0.42520   0.00003   0.00032   0.00216   0.00247   0.42767
   D99        0.00080   0.00001  -0.00078   0.00066  -0.00012   0.00068
   D100       3.12542   0.00001  -0.00042   0.00070   0.00028   3.12570
   D101       3.12360   0.00003   0.00105   0.00139   0.00244   3.12603
   D102      -0.03497   0.00003   0.00141   0.00143   0.00284  -0.03213
   D103      -0.01125  -0.00002   0.00045  -0.00056  -0.00011  -0.01136
   D104       2.74005  -0.00001  -0.00089  -0.00189  -0.00278   2.73727
   D105      -3.13559  -0.00002   0.00009  -0.00060  -0.00051  -3.13610
   D106      -0.38428  -0.00001  -0.00126  -0.00193  -0.00318  -0.38747
   D107       1.23350  -0.00001  -0.00368  -0.00652  -0.01019   1.22331
   D108      -3.07812  -0.00014  -0.00198  -0.00407  -0.00604  -3.08417
   D109      -0.66579  -0.00008  -0.00458  -0.00828  -0.01287  -0.67866
   D110      -1.44877   0.00000  -0.00236  -0.00515  -0.00751  -1.45628
   D111       0.52279  -0.00013  -0.00066  -0.00270  -0.00336   0.51943
   D112       2.93513  -0.00007  -0.00327  -0.00691  -0.01019   2.92494
   D113      -0.79713   0.00016   0.00045  -0.00047  -0.00006  -0.79718
   D114       1.86082   0.00045   0.00675   0.00208   0.00881   1.86964
   D115       2.93895   0.00005   0.01570  -0.01264   0.00308   2.94202
   D116       0.20723  -0.00015   0.01035  -0.01404  -0.00369   0.20354
   D117       2.83865   0.00006  -0.00746   0.00273  -0.00473   2.83392
   D118       0.95625   0.00005  -0.00980  -0.00080  -0.01059   0.94566
   D119      -1.34374   0.00018  -0.00873   0.00261  -0.00612  -1.34987
   D120      -0.77697   0.00029  -0.00111   0.00411   0.00301  -0.77397
   D121      -2.65938   0.00027  -0.00345   0.00058  -0.00285  -2.66223
   D122       1.32382   0.00040  -0.00238   0.00399   0.00161   1.32543
   D123       3.07313   0.00001   0.00067  -0.00044   0.00023   3.07336
   D124       1.02540   0.00000   0.00099  -0.00065   0.00033   1.02573
   D125      -1.10198   0.00000   0.00117  -0.00126  -0.00010  -1.10208
   D126      -1.09841  -0.00001   0.00043  -0.00041   0.00002  -1.09839
   D127       3.13705  -0.00002   0.00075  -0.00062   0.00013   3.13718
   D128       1.00966  -0.00002   0.00093  -0.00123  -0.00030   1.00936
   D129       0.97901   0.00003   0.00009   0.00006   0.00015   0.97916
   D130      -1.06872   0.00001   0.00041  -0.00015   0.00026  -1.06846
   D131       3.08708   0.00002   0.00059  -0.00076  -0.00017   3.08691
   D132      -1.11191   0.00002  -0.00054  -0.00066  -0.00119  -1.11310
   D133       3.09843   0.00000  -0.00036  -0.00051  -0.00087   3.09756
   D134       1.01148   0.00000  -0.00023  -0.00034  -0.00057   1.01091
   D135       1.01777   0.00001   0.00017  -0.00153  -0.00136   1.01641
   D136      -1.05508  -0.00001   0.00035  -0.00139  -0.00104  -1.05612
   D137       3.14116  -0.00001   0.00048  -0.00122  -0.00074   3.14042
   D138       3.03249  -0.00001   0.00017  -0.00147  -0.00130   3.03119
   D139       0.95964  -0.00003   0.00035  -0.00132  -0.00098   0.95866
   D140      -1.12731  -0.00003   0.00048  -0.00115  -0.00068  -1.12799
   D141       1.27040   0.00004  -0.00038  -0.00217  -0.00254   1.26786
   D142      -1.80661  -0.00001   0.00022  -0.00226  -0.00204  -1.80865
   D143      -2.89522   0.00002   0.00011  -0.00200  -0.00188  -2.89711
   D144       0.31096  -0.00003   0.00071  -0.00210  -0.00138   0.30957
   D145      -0.82598   0.00005  -0.00030  -0.00193  -0.00223  -0.82821
   D146       2.38020   0.00000   0.00030  -0.00203  -0.00173   2.37847
   D147      -2.88816   0.00043  -0.00105   0.00084  -0.00023  -2.88839
   D148       0.18646   0.00044  -0.00164   0.00088  -0.00077   0.18569
   D149       2.84710   0.00001   0.00173  -0.00163   0.00011   2.84721
   D150      -0.06079   0.00003   0.00034   0.00005   0.00039  -0.06040
   D151      -0.22750  -0.00001   0.00234  -0.00168   0.00066  -0.22684
   D152      -3.13540   0.00001   0.00095  -0.00001   0.00094  -3.13446
   D153       1.72620   0.00043   0.00074   0.00029   0.00103   1.72724
   D154      -2.74896   0.00051   0.00288   0.00387   0.00674  -2.74222
   D155      -0.38579   0.00043   0.00170   0.00013   0.00182  -0.38397
         Item               Value     Threshold  Converged?
 Maximum Force            0.000706     0.000450     NO 
 RMS     Force            0.000119     0.000300     YES
 Maximum Displacement     0.047702     0.001800     NO 
 RMS     Displacement     0.007664     0.001200     NO 
 Predicted change in Energy=-9.340550D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.161468    0.770339    1.020674
      2          6           0       -4.602996    1.421562   -0.309805
      3          6           0       -4.733290    0.424749   -1.498015
      4          6           0       -3.434606   -0.306033   -1.791006
      5          8           0       -2.466327    0.429537   -2.344507
      6          8           0       -3.274338   -1.527910   -1.492907
      7          6           0       -1.270804    5.014296    1.797029
      8          6           0       -0.841096    4.575883    0.377454
      9          6           0       -0.247200    3.197408    0.355527
     10          6           0       -0.492693    2.088759   -0.436768
     11          7           0        0.749362    2.790122    1.256809
     12          6           0        1.074790    1.487005    0.998724
     13          7           0        0.339414    1.032081   -0.028145
     14          6           0        6.026663    1.164395    1.228403
     15          6           0        5.947464   -0.276657    0.647617
     16          6           0        4.727573   -0.485519   -0.206153
     17          6           0        3.476461   -1.010652    0.077924
     18          7           0        4.631351   -0.032919   -1.531702
     19          6           0        3.365990   -0.273537   -1.997540
     20          7           0        2.634862   -0.860454   -1.036994
     21          1           0       -4.822075   -0.063170    1.292959
     22          1           0       -4.186207    1.503387    1.837456
     23          1           0       -3.137800    0.382471    0.946004
     24          1           0       -5.581529    1.902034   -0.174929
     25          1           0       -3.895307    2.214466   -0.588217
     26          1           0       -5.497982   -0.326544   -1.274761
     27          1           0       -5.032888    0.978934   -2.395756
     28          1           0       -1.985764    4.306064    2.231656
     29          1           0       -1.749113    5.999557    1.761452
     30          1           0       -0.414594    5.100690    2.480597
     31          1           0       -1.707061    4.585609   -0.292960
     32          1           0       -0.125102    5.304141   -0.030523
     33          1           0       -1.201001    1.967440   -1.242501
     34          1           0        1.142233    3.362820    1.992895
     35          1           0        1.816687    0.928685    1.544853
     36          1           0        6.065389    1.918986    0.432538
     37          1           0        5.156650    1.378452    1.860954
     38          1           0        6.928606    1.275176    1.840943
     39          1           0        5.925813   -0.999026    1.471146
     40          1           0        6.857268   -0.491068    0.070258
     41          1           0        3.134893   -1.487918    0.982666
     42          1           0        5.382585    0.390082   -2.063530
     43          1           0        3.018339   -0.010574   -2.984015
     44          8           0       -0.342721   -0.694330   -2.656765
     45          1           0       -0.237229   -1.279595   -3.425630
     46          1           0       -1.489239   -0.122268   -2.569282
     47          6           0       -2.366815   -1.738363    3.248423
     48          1           0       -2.501599   -1.199253    2.306250
     49          1           0       -3.179852   -2.471240    3.340233
     50          1           0       -2.481272   -1.016695    4.066469
     51          6           0       -0.984098   -2.424482    3.329839
     52          1           0       -0.859389   -2.894511    4.313671
     53          1           0       -0.190967   -1.671263    3.230968
     54          6           0       -0.758363   -3.526762    2.249452
     55          1           0       -1.471032   -4.346737    2.400744
     56          1           0        0.255111   -3.932090    2.343796
     57          6           0       -0.919516   -2.937251    0.861875
     58          8           0        0.004243   -2.155632    0.407250
     59          7           0       -2.046333   -3.183901    0.183559
     60          1           0       -2.346964   -2.628064   -0.643361
     61          1           0       -2.742041   -3.799865    0.587709
     62         30           0        0.559633   -0.812593   -0.952731
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1728099      0.1077950      0.0918284
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2960.2686713887 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19703 LenP2D=   74128.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.66D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000680    0.000432   -0.000100 Ang=   0.09 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48716139     A.U. after    9 cycles
            NFock=  9  Conv=0.68D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19703 LenP2D=   74128.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000007799    0.000003994   -0.000050368
      3        6          -0.000025610   -0.000057416    0.000012506
      4        6           0.000002930    0.000101456   -0.000035747
      5        8           0.000092379   -0.000060175   -0.000114459
      6        8          -0.000211697    0.000062650    0.000047428
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000023885   -0.000018147    0.000095745
      9        6          -0.000074649    0.000036414   -0.000009190
     10        6          -0.000021750   -0.000066210   -0.000085643
     11        7           0.000051097   -0.000104907   -0.000005585
     12        6          -0.000072032    0.000150672    0.000055408
     13        7           0.000070622   -0.000047568    0.000094262
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000029393    0.000094158    0.000012593
     16        6           0.000026431   -0.000214759   -0.000089494
     17        6          -0.000041690    0.000205481    0.000008433
     18        7           0.000082747    0.000031058    0.000060985
     19        6          -0.000131435   -0.000098804    0.000026819
     20        7           0.000075499    0.000074530    0.000006952
     21        1           0.000054617    0.000073478   -0.000024047
     22        1           0.000019005   -0.000020569   -0.000015132
     23        1          -0.000029663    0.000025552   -0.000002024
     24        1           0.000035342    0.000016135   -0.000016688
     25        1          -0.000036149    0.000025545    0.000012509
     26        1           0.000011181    0.000028200    0.000004380
     27        1           0.000003625   -0.000049256    0.000029040
     28        1          -0.000059942   -0.000061968    0.000050036
     29        1           0.000005407   -0.000043745   -0.000012634
     30        1           0.000021260   -0.000013054    0.000010145
     31        1           0.000008423    0.000024493   -0.000035845
     32        1           0.000019808    0.000020573   -0.000019383
     33        1          -0.000026789    0.000017678   -0.000025674
     34        1           0.000018023    0.000001897   -0.000016737
     35        1          -0.000001194   -0.000005093    0.000026481
     36        1          -0.000007610   -0.000020477    0.000034253
     37        1          -0.000002183   -0.000001508    0.000006203
     38        1          -0.000001534    0.000012080   -0.000000419
     39        1           0.000030550   -0.000018417   -0.000018697
     40        1          -0.000002898    0.000013776    0.000018516
     41        1           0.000034483   -0.000052217   -0.000039625
     42        1          -0.000012741   -0.000030814   -0.000004301
     43        1           0.000012472   -0.000015522    0.000024391
     44        8           0.000004021   -0.000307149    0.000125050
     45        1           0.000089280   -0.000075108   -0.000144759
     46        1          -0.000125472    0.000507922    0.000038879
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000028677   -0.000006169   -0.000048993
     49        1          -0.000132297   -0.000034084   -0.000021646
     50        1          -0.000017580    0.000030811   -0.000008099
     51        6          -0.000038994    0.000076202   -0.000186923
     52        1          -0.000002591   -0.000023127    0.000122566
     53        1           0.000164808    0.000030819    0.000009507
     54        6           0.000002980   -0.000073565    0.000001805
     55        1           0.000012572   -0.000014711    0.000004251
     56        1          -0.000004171   -0.000031374    0.000015793
     57        6           0.000332521    0.000414726   -0.000877567
     58        8          -0.000573304   -0.000141255    0.000586641
     59        7           0.000464891   -0.000320603    0.000540339
     60        1          -0.000143279    0.000107899   -0.000229539
     61        1           0.000024224    0.000027531    0.000026925
     62       30          -0.000005457   -0.000120394   -0.000045567
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000877567 RMS     0.000135014

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000758195 RMS     0.000094024
 Search for a local minimum.
 Step number  84 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   79   80   81   82   83
                                                     84
 DE= -1.07D-05 DEPred=-9.34D-06 R= 1.15D+00
 TightC=F SS=  1.41D+00  RLast= 5.29D-02 DXNew= 1.8981D+00 1.5855D-01
 Trust test= 1.15D+00 RLast= 5.29D-02 DXMaxT set to 1.13D+00
 ITU=  1  1  1  1  1  1  1  1  1  0  0 -1  0  0  0  0  0  0 -1  1
 ITU=  1  1  1  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0
     Eigenvalues ---    0.00048   0.00137   0.00243   0.00251   0.00255
     Eigenvalues ---    0.00300   0.00329   0.00354   0.00389   0.00420
     Eigenvalues ---    0.00586   0.00767   0.00843   0.01189   0.01230
     Eigenvalues ---    0.01460   0.01670   0.01861   0.02078   0.02226
     Eigenvalues ---    0.02251   0.02347   0.02368   0.02421   0.02531
     Eigenvalues ---    0.02603   0.02621   0.02740   0.02833   0.03172
     Eigenvalues ---    0.03207   0.03317   0.03405   0.03648   0.03882
     Eigenvalues ---    0.03982   0.04024   0.04215   0.04353   0.04569
     Eigenvalues ---    0.04697   0.04751   0.04903   0.04992   0.05275
     Eigenvalues ---    0.05340   0.05357   0.05415   0.05455   0.05461
     Eigenvalues ---    0.05523   0.05560   0.05573   0.05609   0.05639
     Eigenvalues ---    0.05849   0.06751   0.07880   0.08499   0.08573
     Eigenvalues ---    0.08667   0.08934   0.09156   0.09429   0.09551
     Eigenvalues ---    0.10075   0.10384   0.11757   0.12092   0.12430
     Eigenvalues ---    0.12562   0.12899   0.12943   0.13256   0.13807
     Eigenvalues ---    0.13964   0.15106   0.15490   0.15667   0.15795
     Eigenvalues ---    0.15917   0.15974   0.15989   0.15995   0.15999
     Eigenvalues ---    0.16005   0.16018   0.16026   0.16034   0.16050
     Eigenvalues ---    0.16062   0.16098   0.16134   0.16210   0.16500
     Eigenvalues ---    0.16557   0.17024   0.17720   0.18213   0.19145
     Eigenvalues ---    0.20101   0.20970   0.21388   0.21940   0.22683
     Eigenvalues ---    0.22740   0.22921   0.23365   0.23893   0.23944
     Eigenvalues ---    0.24340   0.24750   0.25072   0.26374   0.27449
     Eigenvalues ---    0.28284   0.28475   0.29114   0.29371   0.29858
     Eigenvalues ---    0.30295   0.30810   0.32159   0.32553   0.33460
     Eigenvalues ---    0.34092   0.36718   0.36891   0.36970   0.37035
     Eigenvalues ---    0.37159   0.37203   0.37210   0.37214   0.37219
     Eigenvalues ---    0.37226   0.37229   0.37231   0.37236   0.37237
     Eigenvalues ---    0.37241   0.37257   0.37260   0.37268   0.37271
     Eigenvalues ---    0.37284   0.37308   0.37378   0.37450   0.37703
     Eigenvalues ---    0.37797   0.37951   0.38693   0.40593   0.42829
     Eigenvalues ---    0.43604   0.43881   0.46010   0.47301   0.47526
     Eigenvalues ---    0.47709   0.47797   0.49209   0.50513   0.51001
     Eigenvalues ---    0.56516   0.58650   0.59947   0.60115   0.61294
     Eigenvalues ---    0.67026   0.69155   0.89132   4.029431000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    84   83   82   81   80
 RFO step:  Lambda=-4.00725703D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.79309   -0.74910   -0.16893    0.01865    0.10630
 Iteration  1 RMS(Cart)=  0.00926778 RMS(Int)=  0.00002545
 Iteration  2 RMS(Cart)=  0.00003587 RMS(Int)=  0.00001426
 Iteration  3 RMS(Cart)=  0.00000009 RMS(Int)=  0.00001426
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438   0.00001   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00016   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734  -0.00007   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383  -0.00008   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117  -0.00009   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691   0.00006   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00001   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937  -0.00003   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00003   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00004   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00002   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752  -0.00010   0.00000   0.00000   0.00000   6.28752
    R1        2.92097   0.00006   0.00013   0.00012   0.00026   2.92122
    R2        2.07464  -0.00009  -0.00005  -0.00011  -0.00015   2.07449
    R3        2.07449  -0.00003  -0.00006   0.00002  -0.00006   2.07443
    R4        2.07346  -0.00004  -0.00006  -0.00006  -0.00013   2.07334
    R5        2.94121  -0.00005   0.00003   0.00001   0.00005   2.94127
    R6        2.07575  -0.00002  -0.00003   0.00003   0.00000   2.07575
    R7        2.07615  -0.00001   0.00004   0.00002   0.00006   2.07621
    R8        2.86994  -0.00008   0.00016  -0.00023  -0.00007   2.86987
    R9        2.06926  -0.00003  -0.00005  -0.00001  -0.00006   2.06920
   R10        2.07252  -0.00005  -0.00010  -0.00001  -0.00011   2.07241
   R11        2.52474   0.00001  -0.00103   0.00062  -0.00045   2.52430
   R12        2.39595  -0.00003   0.00024  -0.00012   0.00010   2.39606
   R13        2.16265  -0.00009  -0.00087  -0.00177  -0.00264   2.16001
   R14        6.81903   0.00015  -0.00286   0.00524   0.00241   6.82145
   R15        2.92270  -0.00004  -0.00004   0.00009   0.00004   2.92274
   R16        2.07152   0.00010   0.00020   0.00003   0.00023   2.07175
   R17        2.07077  -0.00004  -0.00004  -0.00001  -0.00004   2.07072
   R18        2.07683   0.00002   0.00008   0.00004   0.00012   2.07695
   R19        2.83672  -0.00003   0.00010  -0.00012  -0.00003   2.83669
   R20        2.06961   0.00002   0.00005   0.00001   0.00006   2.06967
   R21        2.07823   0.00003  -0.00005   0.00013   0.00008   2.07831
   R22        2.61650   0.00006   0.00016  -0.00003   0.00012   2.61662
   R23        2.65325   0.00002  -0.00017   0.00008  -0.00009   2.65316
   R24        2.65635   0.00006  -0.00007   0.00010   0.00002   2.65637
   R25        2.04023   0.00003   0.00001   0.00006   0.00008   2.04030
   R26        2.58459  -0.00014  -0.00006  -0.00010  -0.00016   2.58444
   R27        1.91241  -0.00001   0.00001   0.00001   0.00002   1.91243
   R28        2.53688   0.00003   0.00003   0.00001   0.00005   2.53692
   R29        2.03564   0.00002   0.00000   0.00005   0.00005   2.03569
   R30        3.92143   0.00000  -0.00116  -0.00008  -0.00125   3.92018
   R31        2.93985   0.00002   0.00026  -0.00007   0.00020   2.94005
   R32        2.07380  -0.00004  -0.00008  -0.00002  -0.00010   2.07371
   R33        2.07256   0.00000   0.00002  -0.00004  -0.00003   2.07253
   R34        2.07094   0.00000  -0.00006   0.00013   0.00007   2.07100
   R35        2.84131   0.00003   0.00013  -0.00008   0.00004   2.84135
   R36        2.07051  -0.00001   0.00000  -0.00001   0.00000   2.07051
   R37        2.07617  -0.00001  -0.00011   0.00001  -0.00010   2.07607
   R38        2.61967   0.00001   0.00006  -0.00007  -0.00002   2.61965
   R39        2.65316  -0.00007  -0.00040   0.00009  -0.00031   2.65285
   R40        2.65498  -0.00001  -0.00022   0.00006  -0.00016   2.65482
   R41        2.03794  -0.00003  -0.00005   0.00000  -0.00005   2.03788
   R42        2.58833   0.00004   0.00006   0.00003   0.00009   2.58842
   R43        1.91425  -0.00002  -0.00005   0.00002  -0.00003   1.91422
   R44        2.53651  -0.00011  -0.00008   0.00000  -0.00008   2.53643
   R45        2.03805  -0.00003  -0.00006  -0.00002  -0.00008   2.03798
   R46        3.92589   0.00005  -0.00145   0.00041  -0.00105   3.92484
   R47        1.83685   0.00011   0.00017  -0.00029  -0.00014   1.83671
   R48        2.42697   0.00028   0.00158   0.00276   0.00433   2.43130
   R49        3.65063   0.00011  -0.00006  -0.00009  -0.00016   3.65046
   R50        2.06707   0.00004   0.00007   0.00012   0.00018   2.06724
   R51        2.07575   0.00012   0.00016   0.00033   0.00049   2.07624
   R52        2.07277   0.00002   0.00018   0.00000   0.00018   2.07294
   R53        2.92101   0.00012   0.00021   0.00009   0.00031   2.92132
   R54        2.07389   0.00012   0.00007   0.00026   0.00033   2.07422
   R55        2.07541   0.00014   0.00029   0.00018   0.00048   2.07589
   R56        2.94774   0.00003  -0.00014   0.00016   0.00002   2.94776
   R57        2.07280   0.00000   0.00019  -0.00003   0.00016   2.07296
   R58        2.07037   0.00001   0.00011   0.00009   0.00020   2.07057
   R59        2.86520   0.00002   0.00013   0.00023   0.00035   2.86556
   R60        2.44275  -0.00076  -0.00119  -0.00004  -0.00123   2.44153
   R61        2.52875  -0.00044  -0.00033   0.00015  -0.00018   2.52857
   R62        3.76134  -0.00002   0.00062  -0.00030   0.00031   3.76166
   R63        1.96670   0.00027   0.00027   0.00029   0.00056   1.96726
   R64        1.91484  -0.00002   0.00000   0.00003   0.00003   1.91487
    A1        1.94064  -0.00001   0.00006  -0.00004   0.00001   1.94065
    A2        1.93121   0.00001   0.00006  -0.00004   0.00002   1.93123
    A3        1.93569  -0.00001  -0.00011   0.00001  -0.00010   1.93559
    A4        1.88481   0.00000   0.00006   0.00008   0.00015   1.88496
    A5        1.88587   0.00001  -0.00009   0.00003  -0.00007   1.88580
    A6        1.88358  -0.00001   0.00002  -0.00004  -0.00001   1.88357
    A7        1.99457  -0.00016  -0.00019  -0.00020  -0.00037   1.99420
    A8        1.91035   0.00006   0.00001   0.00022   0.00023   1.91057
    A9        1.91579   0.00004   0.00001   0.00004   0.00004   1.91583
   A10        1.87476   0.00004   0.00007  -0.00004   0.00003   1.87479
   A11        1.89936   0.00006   0.00019   0.00004   0.00022   1.89958
   A12        1.86425  -0.00004  -0.00009  -0.00005  -0.00013   1.86412
   A13        1.96478  -0.00016  -0.00002  -0.00039  -0.00042   1.96436
   A14        1.92009   0.00001   0.00002  -0.00029  -0.00026   1.91983
   A15        1.90091   0.00008  -0.00005   0.00024   0.00019   1.90110
   A16        1.88216   0.00006  -0.00039   0.00021  -0.00018   1.88198
   A17        1.89529   0.00004   0.00032   0.00011   0.00043   1.89572
   A18        1.89950  -0.00003   0.00012   0.00014   0.00026   1.89976
   A19        2.02055   0.00011   0.00028  -0.00001   0.00028   2.02083
   A20        2.12523  -0.00013  -0.00077  -0.00012  -0.00088   2.12435
   A21        2.13693   0.00002   0.00049   0.00012   0.00059   2.13753
   A22        2.02047  -0.00002   0.00089  -0.00048   0.00041   2.02088
   A23        1.48483   0.00002  -0.00001  -0.00054  -0.00052   1.48432
   A24        1.94119   0.00002  -0.00026   0.00025   0.00000   1.94119
   A25        1.92446  -0.00002   0.00022  -0.00020   0.00002   1.92448
   A26        1.95705  -0.00002   0.00015  -0.00007   0.00008   1.95713
   A27        1.88503   0.00000   0.00011   0.00002   0.00012   1.88515
   A28        1.88842  -0.00001  -0.00032  -0.00001  -0.00033   1.88808
   A29        1.86458   0.00002   0.00011   0.00001   0.00011   1.86469
   A30        1.96452  -0.00006  -0.00001  -0.00001  -0.00005   1.96448
   A31        1.91735   0.00004   0.00001   0.00022   0.00024   1.91759
   A32        1.91099   0.00000  -0.00014   0.00011  -0.00002   1.91097
   A33        1.88814   0.00002   0.00007   0.00000   0.00008   1.88821
   A34        1.92314   0.00002   0.00006  -0.00016  -0.00010   1.92304
   A35        1.85648  -0.00002   0.00002  -0.00017  -0.00015   1.85633
   A36        2.30972   0.00011  -0.00006   0.00010   0.00004   2.30975
   A37        2.13864  -0.00011   0.00007  -0.00009  -0.00003   2.13862
   A38        1.83475   0.00001  -0.00001   0.00000  -0.00001   1.83474
   A39        1.90774  -0.00007  -0.00004  -0.00012  -0.00016   1.90758
   A40        2.25666   0.00001  -0.00003  -0.00013  -0.00015   2.25651
   A41        2.11862   0.00006   0.00007   0.00023   0.00030   2.11893
   A42        1.90089   0.00003   0.00006   0.00011   0.00017   1.90106
   A43        2.18743  -0.00002   0.00012  -0.00009   0.00003   2.18745
   A44        2.19452  -0.00002  -0.00012  -0.00003  -0.00016   2.19436
   A45        1.91439   0.00002  -0.00001  -0.00014  -0.00015   1.91424
   A46        2.16763  -0.00002  -0.00024   0.00007  -0.00017   2.16746
   A47        2.20115   0.00000   0.00025   0.00007   0.00032   2.20147
   A48        1.86699   0.00001   0.00000   0.00015   0.00015   1.86714
   A49        2.21622  -0.00006  -0.00070  -0.00064  -0.00135   2.21487
   A50        2.19434   0.00005   0.00064   0.00045   0.00110   2.19545
   A51        1.94764   0.00001  -0.00021   0.00003  -0.00017   1.94747
   A52        1.93448  -0.00001  -0.00014   0.00005  -0.00009   1.93439
   A53        1.92219   0.00002  -0.00005   0.00008   0.00003   1.92221
   A54        1.88816   0.00000   0.00020  -0.00009   0.00011   1.88827
   A55        1.88263  -0.00001   0.00014  -0.00003   0.00012   1.88275
   A56        1.88680  -0.00001   0.00007  -0.00005   0.00002   1.88683
   A57        1.96272  -0.00002  -0.00033   0.00011  -0.00023   1.96249
   A58        1.90828   0.00001  -0.00003   0.00012   0.00009   1.90836
   A59        1.91219   0.00000  -0.00019   0.00006  -0.00013   1.91207
   A60        1.89566   0.00001   0.00011   0.00015   0.00026   1.89592
   A61        1.92448   0.00001   0.00026  -0.00027   0.00000   1.92448
   A62        1.85739  -0.00001   0.00021  -0.00018   0.00003   1.85742
   A63        2.30298   0.00005  -0.00076   0.00019  -0.00057   2.30241
   A64        2.14949  -0.00004   0.00067  -0.00021   0.00045   2.14995
   A65        1.82734   0.00000   0.00003  -0.00002   0.00001   1.82735
   A66        1.91506   0.00001  -0.00001   0.00006   0.00004   1.91510
   A67        2.24645  -0.00001  -0.00031  -0.00002  -0.00032   2.24613
   A68        2.12156   0.00000   0.00031  -0.00005   0.00026   2.12182
   A69        1.90476  -0.00002   0.00002  -0.00002   0.00000   1.90476
   A70        2.18887   0.00002   0.00024  -0.00004   0.00020   2.18908
   A71        2.18943   0.00000  -0.00024   0.00006  -0.00018   2.18925
   A72        1.91414   0.00004  -0.00004   0.00003  -0.00002   1.91412
   A73        2.17250  -0.00002  -0.00007   0.00000  -0.00006   2.17244
   A74        2.19641  -0.00001   0.00011  -0.00002   0.00010   2.19651
   A75        1.86329  -0.00002   0.00000  -0.00004  -0.00003   1.86327
   A76        2.17566   0.00007   0.00012  -0.00011   0.00000   2.17566
   A77        2.16888  -0.00005  -0.00003  -0.00054  -0.00055   2.16832
   A78        2.00310   0.00001  -0.00166   0.00086  -0.00080   2.00230
   A79        2.22708  -0.00001  -0.00044   0.00061   0.00031   2.22738
   A80        1.96511   0.00008   0.00232   0.00090   0.00330   1.96841
   A81        1.07745   0.00001   0.00229  -0.00337  -0.00114   1.07631
   A82        3.00247   0.00006  -0.00082   0.00064  -0.00013   3.00233
   A83        1.88559  -0.00002  -0.00042  -0.00017  -0.00058   1.88501
   A84        1.88101   0.00001   0.00026  -0.00009   0.00017   1.88118
   A85        1.95451  -0.00008  -0.00003  -0.00015  -0.00017   1.95433
   A86        1.87486  -0.00004   0.00042  -0.00019   0.00024   1.87510
   A87        1.94073   0.00010   0.00014   0.00016   0.00030   1.94104
   A88        1.92422   0.00004  -0.00036   0.00041   0.00004   1.92426
   A89        1.91663  -0.00001   0.00007   0.00016   0.00023   1.91686
   A90        1.91436   0.00009  -0.00008   0.00001  -0.00007   1.91428
   A91        1.98957  -0.00006   0.00006   0.00009   0.00014   1.98971
   A92        1.86751  -0.00002  -0.00011  -0.00008  -0.00019   1.86732
   A93        1.87739   0.00005  -0.00007   0.00027   0.00020   1.87759
   A94        1.89418  -0.00004   0.00012  -0.00046  -0.00034   1.89385
   A95        1.91633   0.00005   0.00026   0.00018   0.00044   1.91677
   A96        1.91310   0.00007  -0.00020   0.00013  -0.00006   1.91303
   A97        1.92168  -0.00020   0.00002  -0.00056  -0.00056   1.92112
   A98        1.88871  -0.00004  -0.00030   0.00002  -0.00029   1.88842
   A99        1.92605   0.00006   0.00013   0.00013   0.00026   1.92631
   A100       1.89755   0.00007   0.00009   0.00012   0.00021   1.89776
   A101       2.07260  -0.00018  -0.00025  -0.00038  -0.00062   2.07198
   A102       2.07343  -0.00028  -0.00036  -0.00003  -0.00039   2.07304
   A103       2.13523   0.00047   0.00059   0.00039   0.00097   2.13620
   A104       2.58244   0.00031  -0.00035  -0.00314  -0.00352   2.57893
   A105       2.15024   0.00015   0.00096   0.00048   0.00144   2.15169
   A106       2.08061  -0.00011  -0.00029  -0.00026  -0.00055   2.08006
   A107       2.03000  -0.00005  -0.00093  -0.00027  -0.00119   2.02881
   A108       1.71586   0.00005   0.00224   0.00167   0.00390   1.71977
   A109       1.86401  -0.00014   0.00138  -0.00022   0.00116   1.86517
   A110       1.83980   0.00007   0.00088  -0.00122  -0.00034   1.83946
   A111       2.01775  -0.00001  -0.00066  -0.00100  -0.00165   2.01611
   A112       1.86596  -0.00015   0.00074  -0.00003   0.00072   1.86668
   A113       2.11025   0.00017  -0.00323   0.00091  -0.00234   2.10791
    D1       -0.94778   0.00000  -0.00257  -0.00016  -0.00273  -0.95051
    D2        1.15539   0.00000  -0.00259  -0.00019  -0.00278   1.15261
    D3       -3.08696   0.00000  -0.00269  -0.00010  -0.00279  -3.08975
    D4       -3.04233  -0.00001  -0.00273  -0.00022  -0.00294  -3.04527
    D5       -0.93916  -0.00001  -0.00275  -0.00024  -0.00299  -0.94215
    D6        1.10167  -0.00001  -0.00285  -0.00015  -0.00299   1.09868
    D7        1.15109   0.00000  -0.00272  -0.00015  -0.00287   1.14822
    D8       -3.02893   0.00000  -0.00274  -0.00018  -0.00292  -3.03185
    D9       -0.98809   0.00000  -0.00284  -0.00009  -0.00293  -0.99102
   D10       -1.02242   0.00002  -0.00091   0.00114   0.00024  -1.02217
   D11        1.07720  -0.00001  -0.00140   0.00095  -0.00045   1.07675
   D12       -3.12542   0.00002  -0.00127   0.00109  -0.00017  -3.12559
   D13        3.13791   0.00001  -0.00086   0.00103   0.00017   3.13808
   D14       -1.04566  -0.00001  -0.00135   0.00083  -0.00052  -1.04617
   D15        1.03491   0.00001  -0.00122   0.00098  -0.00024   1.03467
   D16        1.12569   0.00001  -0.00089   0.00109   0.00020   1.12589
   D17       -3.05788  -0.00002  -0.00138   0.00089  -0.00049  -3.05837
   D18       -0.97732   0.00001  -0.00125   0.00104  -0.00021  -0.97753
   D19       -1.24787  -0.00002  -0.00002  -0.00406  -0.00407  -1.25194
   D20        1.86153  -0.00005  -0.00007  -0.00447  -0.00453   1.85700
   D21        2.91399   0.00003   0.00023  -0.00360  -0.00336   2.91063
   D22       -0.25980   0.00000   0.00018  -0.00400  -0.00382  -0.26362
   D23        0.85836   0.00001   0.00013  -0.00394  -0.00380   0.85457
   D24       -2.31542  -0.00002   0.00008  -0.00434  -0.00426  -2.31968
   D25       -3.13730  -0.00010  -0.00195  -0.00125  -0.00320  -3.14050
   D26        0.03672  -0.00006  -0.00188  -0.00083  -0.00270   0.03402
   D27        2.97364   0.00004   0.00160   0.00082   0.00245   2.97610
   D28       -0.20230   0.00001   0.00155   0.00038   0.00195  -0.20035
   D29       -1.56680  -0.00005   0.00956   0.00449   0.01405  -1.55274
   D30        1.03410   0.00000  -0.00156   0.00306   0.00143   1.03553
   D31       -0.99557   0.00000  -0.00477   0.00083  -0.00394  -0.99951
   D32        1.10956   0.00001  -0.00468   0.00098  -0.00370   1.10585
   D33       -3.14091   0.00001  -0.00473   0.00097  -0.00376   3.13851
   D34       -3.08629   0.00000  -0.00488   0.00078  -0.00411  -3.09040
   D35       -0.98116   0.00001  -0.00479   0.00092  -0.00387  -0.98503
   D36        1.05155   0.00001  -0.00484   0.00091  -0.00393   1.04763
   D37        1.12160  -0.00001  -0.00526   0.00094  -0.00431   1.11729
   D38       -3.05646   0.00001  -0.00517   0.00109  -0.00407  -3.06053
   D39       -1.02374   0.00000  -0.00522   0.00108  -0.00413  -1.02787
   D40        2.28000   0.00003  -0.00186   0.00247   0.00060   2.28060
   D41       -0.84615   0.00002  -0.00194   0.00208   0.00014  -0.84601
   D42        0.15817   0.00001  -0.00191   0.00219   0.00028   0.15845
   D43       -2.96798   0.00000  -0.00200   0.00181  -0.00019  -2.96817
   D44       -1.86467   0.00001  -0.00201   0.00248   0.00047  -1.86420
   D45        1.29237   0.00000  -0.00209   0.00210   0.00000   1.29237
   D46       -3.13097  -0.00001  -0.00021  -0.00055  -0.00075  -3.13172
   D47       -0.00851   0.00000  -0.00006  -0.00118  -0.00124  -0.00975
   D48       -0.00286  -0.00001  -0.00013  -0.00022  -0.00035  -0.00320
   D49        3.11959   0.00001   0.00002  -0.00084  -0.00083   3.11877
   D50        3.13000   0.00000   0.00030   0.00021   0.00051   3.13050
   D51        0.01532   0.00000  -0.00153   0.00071  -0.00083   0.01449
   D52        0.00023  -0.00001   0.00024  -0.00008   0.00015   0.00038
   D53       -3.11445  -0.00001  -0.00160   0.00041  -0.00119  -3.11564
   D54        0.00449   0.00002  -0.00002   0.00044   0.00042   0.00492
   D55       -3.02778   0.00002   0.00051   0.00077   0.00126  -3.02651
   D56       -3.11975   0.00001  -0.00015   0.00102   0.00086  -3.11889
   D57        0.13117   0.00001   0.00037   0.00134   0.00170   0.13287
   D58        0.00262   0.00003  -0.00026   0.00037   0.00011   0.00273
   D59        3.13842   0.00000  -0.00023   0.00039   0.00016   3.13858
   D60        3.11716   0.00002   0.00159  -0.00013   0.00146   3.11862
   D61       -0.03022   0.00000   0.00162  -0.00011   0.00151  -0.02871
   D62       -0.00432  -0.00003   0.00017  -0.00050  -0.00032  -0.00464
   D63        3.02970  -0.00004  -0.00045  -0.00090  -0.00135   3.02835
   D64       -3.13999  -0.00001   0.00014  -0.00051  -0.00037  -3.14036
   D65       -0.10597  -0.00002  -0.00048  -0.00092  -0.00140  -0.10736
   D66        2.27189   0.00002  -0.00291  -0.00548  -0.00839   2.26350
   D67        0.17704   0.00006  -0.00363  -0.00503  -0.00867   0.16837
   D68       -2.08802  -0.00011  -0.00112  -0.00524  -0.00635  -2.09437
   D69       -0.74080   0.00003  -0.00223  -0.00506  -0.00730  -0.74810
   D70       -2.83565   0.00007  -0.00295  -0.00461  -0.00758  -2.84323
   D71        1.18248  -0.00010  -0.00044  -0.00482  -0.00526   1.17722
   D72       -1.04914   0.00001  -0.00068   0.00071   0.00002  -1.04912
   D73        3.12685   0.00000  -0.00058   0.00036  -0.00022   3.12662
   D74        1.09754   0.00001  -0.00071   0.00047  -0.00023   1.09731
   D75        1.05653   0.00000  -0.00067   0.00064  -0.00002   1.05651
   D76       -1.05067   0.00000  -0.00056   0.00030  -0.00026  -1.05093
   D77       -3.07998   0.00001  -0.00069   0.00041  -0.00027  -3.08025
   D78       -3.13952   0.00000  -0.00070   0.00066  -0.00003  -3.13955
   D79        1.03646  -0.00001  -0.00059   0.00032  -0.00027   1.03619
   D80       -0.99284   0.00000  -0.00072   0.00043  -0.00029  -0.99313
   D81       -1.66550   0.00003   0.01035  -0.00017   0.01018  -1.65531
   D82        1.37363  -0.00001   0.00949  -0.00086   0.00863   1.38226
   D83        0.44894   0.00004   0.01017   0.00015   0.01033   0.45926
   D84       -2.79512   0.00000   0.00931  -0.00054   0.00877  -2.78635
   D85        2.47791   0.00004   0.01063  -0.00012   0.01051   2.48842
   D86       -0.76615   0.00000   0.00977  -0.00081   0.00896  -0.75719
   D87        3.03561  -0.00004  -0.00080  -0.00060  -0.00140   3.03422
   D88       -0.12190  -0.00006  -0.00121  -0.00171  -0.00291  -0.12481
   D89       -0.01733  -0.00001  -0.00009   0.00001  -0.00008  -0.01742
   D90        3.10834  -0.00002  -0.00050  -0.00110  -0.00159   3.10674
   D91       -3.05253   0.00003   0.00087   0.00080   0.00168  -3.05085
   D92        0.10530   0.00004  -0.00099   0.00097  -0.00001   0.10529
   D93        0.01033   0.00000   0.00015   0.00029   0.00044   0.01078
   D94       -3.11503   0.00001  -0.00170   0.00046  -0.00124  -3.11627
   D95        0.01820   0.00001  -0.00001  -0.00031  -0.00031   0.01788
   D96       -2.72850   0.00001  -0.00032   0.00154   0.00125  -2.72725
   D97       -3.10882   0.00002   0.00038   0.00070   0.00108  -3.10774
   D98        0.42767   0.00002   0.00007   0.00256   0.00264   0.43032
   D99        0.00068   0.00000  -0.00017  -0.00050  -0.00066   0.00002
   D100       3.12570   0.00001   0.00032   0.00036   0.00069   3.12639
   D101       3.12603   0.00000   0.00169  -0.00067   0.00102   3.12706
   D102      -0.03213   0.00001   0.00218   0.00019   0.00238  -0.02975
   D103      -0.01136   0.00000   0.00010   0.00049   0.00059  -0.01077
   D104       2.73727   0.00003   0.00042  -0.00123  -0.00081   2.73647
   D105      -3.13610  -0.00001  -0.00039  -0.00038  -0.00078  -3.13688
   D106      -0.38747   0.00001  -0.00008  -0.00211  -0.00218  -0.38965
   D107       1.22331   0.00001  -0.00584  -0.00211  -0.00796   1.21535
   D108      -3.08417  -0.00013  -0.00316  -0.00175  -0.00493  -3.08909
   D109      -0.67866  -0.00004  -0.00782  -0.00141  -0.00924  -0.68790
   D110      -1.45628   0.00000  -0.00620  -0.00007  -0.00627  -1.46255
   D111       0.51943  -0.00014  -0.00352   0.00028  -0.00324   0.51619
   D112       2.92494  -0.00005  -0.00818   0.00063  -0.00755   2.91738
   D113      -0.79718   0.00004   0.00052  -0.00205  -0.00160  -0.79879
   D114       1.86964   0.00026   0.00229   0.00423   0.00642   1.87606
   D115       2.94202   0.00006  -0.01091   0.00168  -0.00922   2.93281
   D116       0.20354  -0.00010  -0.01183  -0.00357  -0.01540   0.18813
   D117       2.83392   0.00005   0.00207  -0.00265  -0.00056   2.83336
   D118       0.94566   0.00009  -0.00115  -0.00406  -0.00519   0.94047
   D119      -1.34987   0.00015   0.00223  -0.00386  -0.00164  -1.35151
   D120      -0.77397   0.00025   0.00290   0.00351   0.00644  -0.76753
   D121      -2.66223   0.00028  -0.00032   0.00210   0.00181  -2.66042
   D122       1.32543   0.00034   0.00306   0.00230   0.00535   1.33078
   D123       3.07336   0.00000   0.00105   0.00041   0.00145   3.07481
   D124       1.02573  -0.00001   0.00119   0.00040   0.00159   1.02732
   D125      -1.10208   0.00002   0.00105   0.00093   0.00198  -1.10010
   D126      -1.09839  -0.00001   0.00060   0.00020   0.00080  -1.09758
   D127       3.13718  -0.00003   0.00074   0.00020   0.00094   3.13811
   D128       1.00936   0.00000   0.00060   0.00073   0.00133   1.01069
   D129       0.97916   0.00002   0.00098   0.00034   0.00132   0.98049
   D130      -1.06846   0.00001   0.00112   0.00034   0.00146  -1.06700
   D131       3.08691   0.00004   0.00098   0.00087   0.00185   3.08876
   D132      -1.11310   0.00004  -0.00116  -0.00040  -0.00156  -1.11466
   D133       3.09756   0.00002  -0.00082  -0.00061  -0.00144   3.09612
   D134       1.01091   0.00002  -0.00082  -0.00049  -0.00131   1.00960
   D135       1.01641   0.00001  -0.00108   0.00005  -0.00103   1.01538
   D136      -1.05612   0.00000  -0.00075  -0.00016  -0.00091  -1.05703
   D137       3.14042  -0.00001  -0.00074  -0.00003  -0.00078   3.13964
   D138       3.03119  -0.00001  -0.00119  -0.00013  -0.00132   3.02987
   D139       0.95866  -0.00002  -0.00085  -0.00034  -0.00119   0.95747
   D140      -1.12799  -0.00003  -0.00085  -0.00022  -0.00107  -1.12905
   D141       1.26786   0.00006  -0.00245  -0.00121  -0.00365   1.26421
   D142      -1.80865  -0.00001  -0.00213  -0.00088  -0.00300  -1.81165
   D143      -2.89711   0.00003  -0.00203  -0.00127  -0.00330  -2.90041
   D144       0.30957  -0.00004  -0.00171  -0.00094  -0.00264   0.30693
   D145      -0.82821   0.00005  -0.00226  -0.00110  -0.00337  -0.83158
   D146       2.37847  -0.00002  -0.00194  -0.00077  -0.00271   2.37575
   D147      -2.88839   0.00025  -0.00006  -0.00224  -0.00227  -2.89067
   D148       0.18569   0.00029  -0.00043  -0.00260  -0.00301   0.18268
   D149       2.84721   0.00000  -0.00106  -0.00040  -0.00146   2.84575
   D150      -0.06040   0.00004   0.00030  -0.00007   0.00023  -0.06017
   D151      -0.22684  -0.00005  -0.00070  -0.00003  -0.00072  -0.22756
   D152      -3.13446  -0.00001   0.00067   0.00030   0.00097  -3.13348
   D153       1.72724   0.00033   0.00111   0.00026   0.00137   1.72860
   D154      -2.74222   0.00036   0.00418   0.00163   0.00581  -2.73641
   D155      -0.38397   0.00035   0.00066   0.00099   0.00168  -0.38229
         Item               Value     Threshold  Converged?
 Maximum Force            0.000755     0.000450     NO 
 RMS     Force            0.000095     0.000300     YES
 Maximum Displacement     0.041950     0.001800     NO 
 RMS     Displacement     0.009266     0.001200     NO 
 Predicted change in Energy=-6.066844D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.165038    0.766246    1.015636
      2          6           0       -4.601393    1.422929   -0.314025
      3          6           0       -4.731016    0.429801   -1.505427
      4          6           0       -3.433243   -0.303363   -1.796308
      5          8           0       -2.463029    0.429731   -2.349140
      6          8           0       -3.276230   -1.525226   -1.496196
      7          6           0       -1.281268    5.015023    1.791265
      8          6           0       -0.841850    4.575403    0.375017
      9          6           0       -0.249632    3.196153    0.358073
     10          6           0       -0.490364    2.087552   -0.435856
     11          7           0        0.739668    2.788001    1.266855
     12          6           0        1.065896    1.484626    1.011535
     13          7           0        0.337943    1.030337   -0.020920
     14          6           0        6.022425    1.176692    1.224371
     15          6           0        5.951572   -0.264728    0.643143
     16          6           0        4.731408   -0.480911   -0.208451
     17          6           0        3.480949   -1.004638    0.081002
     18          7           0        4.633083   -0.037386   -1.536739
     19          6           0        3.366943   -0.281175   -1.998934
     20          7           0        2.637638   -0.862287   -1.033547
     21          1           0       -4.830129   -0.064559    1.284924
     22          1           0       -4.187127    1.497449    1.834106
     23          1           0       -3.143312    0.373398    0.941383
     24          1           0       -5.579030    1.905572   -0.180433
     25          1           0       -3.890931    2.214922   -0.588057
     26          1           0       -5.497911   -0.320304   -1.285928
     27          1           0       -5.026943    0.987052   -2.402416
     28          1           0       -2.003392    4.309964    2.219463
     29          1           0       -1.754255    6.002701    1.752401
     30          1           0       -0.430444    5.096438    2.482231
     31          1           0       -1.702743    4.586105   -0.301933
     32          1           0       -0.121800    5.302486   -0.028004
     33          1           0       -1.193291    1.966752   -1.246421
     34          1           0        1.128331    3.360732    2.005157
     35          1           0        1.803087    0.925868    1.563611
     36          1           0        6.054755    1.931640    0.428631
     37          1           0        5.152150    1.384746    1.858535
     38          1           0        6.924742    1.293150    1.835372
     39          1           0        5.936374   -0.987606    1.466367
     40          1           0        6.861595   -0.472756    0.063895
     41          1           0        3.141619   -1.477046    0.989097
     42          1           0        5.382943    0.383264   -2.072330
     43          1           0        3.017975   -0.025457   -2.986804
     44          8           0       -0.338895   -0.697984   -2.650605
     45          1           0       -0.231114   -1.282768   -3.419425
     46          1           0       -1.486616   -0.122304   -2.569115
     47          6           0       -2.366606   -1.739029    3.244194
     48          1           0       -2.496543   -1.199168    2.301661
     49          1           0       -3.183607   -2.468215    3.333289
     50          1           0       -2.479812   -1.017001    4.062221
     51          6           0       -0.987080   -2.431529    3.328767
     52          1           0       -0.867193   -2.903703    4.312367
     53          1           0       -0.190162   -1.681481    3.233500
     54          6           0       -0.762537   -3.532765    2.247050
     55          1           0       -1.478093   -4.350940    2.395019
     56          1           0        0.249455   -3.941656    2.343131
     57          6           0       -0.918479   -2.939527    0.860263
     58          8           0        0.006996   -2.157321    0.412030
     59          7           0       -2.043216   -3.183901    0.177875
     60          1           0       -2.342887   -2.625827   -0.648259
     61          1           0       -2.740312   -3.800355    0.578911
     62         30           0        0.563132   -0.812620   -0.946247
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1727782      0.1077855      0.0917923
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2960.0200432668 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19698 LenP2D=   74106.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.66D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000032    0.000368   -0.000318 Ang=  -0.06 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48716957     A.U. after    9 cycles
            NFock=  9  Conv=0.87D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19698 LenP2D=   74106.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000026085   -0.000026415    0.000008972
      3        6           0.000010672    0.000013599   -0.000020098
      4        6          -0.000330875   -0.000194591    0.000125331
      5        8           0.000358431    0.000129226   -0.000201851
      6        8          -0.000040089    0.000063697    0.000091290
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000015945    0.000004062    0.000099374
      9        6          -0.000110570   -0.000013766   -0.000075011
     10        6           0.000028610   -0.000003607   -0.000039132
     11        7           0.000112571   -0.000036841    0.000035853
     12        6          -0.000060368    0.000124062   -0.000014330
     13        7           0.000073686   -0.000095450    0.000114792
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000017114    0.000124124   -0.000010321
     16        6           0.000011182   -0.000220943    0.000021404
     17        6          -0.000000356    0.000122292    0.000015589
     18        7           0.000015016    0.000155976   -0.000001464
     19        6          -0.000010333   -0.000176738   -0.000022512
     20        7           0.000048285    0.000193803    0.000055608
     21        1           0.000033781    0.000040153   -0.000021260
     22        1          -0.000001525   -0.000002711   -0.000000818
     23        1          -0.000016806    0.000026458   -0.000006696
     24        1           0.000030299    0.000009100    0.000004762
     25        1          -0.000029174   -0.000000290    0.000018176
     26        1          -0.000003699    0.000020392   -0.000008587
     27        1          -0.000001457   -0.000036800    0.000007772
     28        1          -0.000000705   -0.000017604    0.000015463
     29        1          -0.000014759   -0.000038858   -0.000009480
     30        1           0.000003944    0.000007893   -0.000038503
     31        1           0.000008694    0.000033888   -0.000003377
     32        1           0.000015640    0.000002425   -0.000000924
     33        1          -0.000003913    0.000015519    0.000008721
     34        1          -0.000023194    0.000005759   -0.000004072
     35        1          -0.000017864   -0.000010545    0.000001611
     36        1          -0.000009042   -0.000005281    0.000016997
     37        1          -0.000006287    0.000002865    0.000005547
     38        1          -0.000014152    0.000003706   -0.000013073
     39        1           0.000027962   -0.000010631   -0.000003300
     40        1           0.000016761   -0.000003172    0.000009381
     41        1          -0.000001929   -0.000023331   -0.000019272
     42        1           0.000017969   -0.000050039   -0.000001188
     43        1          -0.000007452    0.000023771    0.000011791
     44        8          -0.000062554   -0.000065216    0.000084857
     45        1           0.000104272   -0.000156300   -0.000165059
     46        1          -0.000097433    0.000328265    0.000143900
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000051305    0.000004857    0.000014175
     49        1           0.000017192    0.000056199    0.000014864
     50        1          -0.000018115   -0.000023443   -0.000053443
     51        6           0.000039282    0.000136886   -0.000098954
     52        1          -0.000022688    0.000020078    0.000017048
     53        1           0.000030409   -0.000062495    0.000013170
     54        6          -0.000006903   -0.000136681    0.000002777
     55        1           0.000030870    0.000043169    0.000006594
     56        1          -0.000047304    0.000011474   -0.000008639
     57        6           0.000009638    0.000107342   -0.000403199
     58        8          -0.000143039    0.000213747    0.000262800
     59        7           0.000164037   -0.000171896    0.000183373
     60        1          -0.000033129    0.000002142   -0.000056922
     61        1           0.000028511    0.000009715    0.000010991
     62       30          -0.000098796   -0.000288561   -0.000154088
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000403199 RMS     0.000088828

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000316772 RMS     0.000051202
 Search for a local minimum.
 Step number  85 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   79   80   81   82   83
                                                     84   85
 DE= -8.18D-06 DEPred=-6.07D-06 R= 1.35D+00
 TightC=F SS=  1.41D+00  RLast= 4.98D-02 DXNew= 1.8981D+00 1.4937D-01
 Trust test= 1.35D+00 RLast= 4.98D-02 DXMaxT set to 1.13D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  0  0 -1  0  0  0  0  0  0 -1
 ITU=  1  1  1  1  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00048   0.00134   0.00234   0.00249   0.00255
     Eigenvalues ---    0.00299   0.00326   0.00347   0.00362   0.00396
     Eigenvalues ---    0.00583   0.00765   0.00840   0.01196   0.01216
     Eigenvalues ---    0.01450   0.01671   0.01856   0.02078   0.02251
     Eigenvalues ---    0.02277   0.02357   0.02362   0.02414   0.02532
     Eigenvalues ---    0.02591   0.02632   0.02742   0.02816   0.03164
     Eigenvalues ---    0.03214   0.03327   0.03405   0.03665   0.03902
     Eigenvalues ---    0.03975   0.04034   0.04223   0.04433   0.04569
     Eigenvalues ---    0.04704   0.04757   0.04879   0.05004   0.05278
     Eigenvalues ---    0.05354   0.05356   0.05418   0.05457   0.05474
     Eigenvalues ---    0.05516   0.05560   0.05577   0.05609   0.05639
     Eigenvalues ---    0.05848   0.06768   0.07882   0.08411   0.08562
     Eigenvalues ---    0.08673   0.08927   0.09119   0.09426   0.09552
     Eigenvalues ---    0.10069   0.10298   0.11778   0.12139   0.12441
     Eigenvalues ---    0.12619   0.12905   0.12946   0.13193   0.13714
     Eigenvalues ---    0.13994   0.15178   0.15574   0.15679   0.15798
     Eigenvalues ---    0.15935   0.15965   0.15992   0.15997   0.16004
     Eigenvalues ---    0.16007   0.16013   0.16024   0.16042   0.16051
     Eigenvalues ---    0.16066   0.16089   0.16136   0.16231   0.16520
     Eigenvalues ---    0.16637   0.17150   0.17849   0.18261   0.19089
     Eigenvalues ---    0.19690   0.20891   0.21328   0.22102   0.22694
     Eigenvalues ---    0.22720   0.22948   0.23399   0.23847   0.23949
     Eigenvalues ---    0.24397   0.24732   0.25057   0.26012   0.27436
     Eigenvalues ---    0.28220   0.28387   0.29099   0.29408   0.29846
     Eigenvalues ---    0.30186   0.30843   0.32313   0.32550   0.33473
     Eigenvalues ---    0.34106   0.36639   0.36894   0.36959   0.37030
     Eigenvalues ---    0.37156   0.37191   0.37204   0.37212   0.37216
     Eigenvalues ---    0.37221   0.37228   0.37230   0.37233   0.37237
     Eigenvalues ---    0.37241   0.37253   0.37258   0.37264   0.37269
     Eigenvalues ---    0.37290   0.37309   0.37330   0.37449   0.37705
     Eigenvalues ---    0.37733   0.37848   0.38714   0.40212   0.42909
     Eigenvalues ---    0.43670   0.43864   0.46015   0.47351   0.47513
     Eigenvalues ---    0.47710   0.47808   0.49465   0.50682   0.51230
     Eigenvalues ---    0.57455   0.58980   0.59623   0.60029   0.61405
     Eigenvalues ---    0.61623   0.67669   0.93512   3.991571000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    85   84   83   82   81
 RFO step:  Lambda=-1.35553363D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.44606   -0.35641   -0.27852    0.16916    0.01971
 Iteration  1 RMS(Cart)=  0.00548116 RMS(Int)=  0.00000849
 Iteration  2 RMS(Cart)=  0.00001608 RMS(Int)=  0.00000345
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000345
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438   0.00002   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00008   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00003   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383  -0.00003   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117  -0.00005   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691   0.00001   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00002   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00005   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00002   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00007   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00010   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752  -0.00009   0.00000   0.00000   0.00000   6.28752
    R1        2.92122  -0.00005   0.00010  -0.00003   0.00008   2.92130
    R2        2.07449  -0.00006  -0.00008  -0.00005  -0.00012   2.07436
    R3        2.07443   0.00000  -0.00002   0.00001  -0.00002   2.07442
    R4        2.07334  -0.00003  -0.00007  -0.00006  -0.00013   2.07320
    R5        2.94127  -0.00004  -0.00003   0.00017   0.00014   2.94141
    R6        2.07575  -0.00002  -0.00002  -0.00002  -0.00004   2.07571
    R7        2.07621  -0.00002   0.00002  -0.00003  -0.00001   2.07620
    R8        2.86987  -0.00005  -0.00009  -0.00004  -0.00014   2.86973
    R9        2.06920  -0.00001  -0.00001  -0.00002  -0.00003   2.06917
   R10        2.07241  -0.00002  -0.00005  -0.00006  -0.00010   2.07231
   R11        2.52430   0.00032  -0.00014   0.00055   0.00040   2.52470
   R12        2.39606  -0.00004  -0.00004   0.00000  -0.00005   2.39601
   R13        2.16001  -0.00013  -0.00122  -0.00088  -0.00210   2.15791
   R14        6.82145   0.00012  -0.00427   0.00213  -0.00213   6.81931
   R15        2.92274  -0.00004  -0.00004   0.00004   0.00000   2.92274
   R16        2.07175   0.00002   0.00019  -0.00009   0.00011   2.07186
   R17        2.07072  -0.00003  -0.00005  -0.00002  -0.00007   2.07065
   R18        2.07695  -0.00002   0.00008  -0.00008   0.00001   2.07696
   R19        2.83669   0.00002  -0.00002   0.00010   0.00008   2.83677
   R20        2.06967   0.00000   0.00005  -0.00003   0.00002   2.06968
   R21        2.07831   0.00001   0.00006   0.00000   0.00005   2.07836
   R22        2.61662   0.00003   0.00008  -0.00003   0.00005   2.61667
   R23        2.65316   0.00004  -0.00001   0.00006   0.00005   2.65320
   R24        2.65637   0.00006   0.00005   0.00006   0.00012   2.65649
   R25        2.04030  -0.00001   0.00002  -0.00004  -0.00002   2.04028
   R26        2.58444  -0.00005  -0.00010  -0.00004  -0.00014   2.58429
   R27        1.91243  -0.00001   0.00001  -0.00001   0.00000   1.91243
   R28        2.53692   0.00001   0.00004  -0.00002   0.00002   2.53694
   R29        2.03569   0.00000   0.00003  -0.00001   0.00002   2.03571
   R30        3.92018   0.00005  -0.00026   0.00007  -0.00019   3.91999
   R31        2.94005  -0.00005   0.00005  -0.00014  -0.00009   2.93996
   R32        2.07371  -0.00002  -0.00004  -0.00004  -0.00008   2.07363
   R33        2.07253   0.00001   0.00002  -0.00001   0.00001   2.07254
   R34        2.07100  -0.00002   0.00000  -0.00002  -0.00002   2.07098
   R35        2.84135   0.00001   0.00004   0.00001   0.00005   2.84140
   R36        2.07051   0.00000   0.00002  -0.00001   0.00002   2.07052
   R37        2.07607   0.00001  -0.00003   0.00002  -0.00001   2.07607
   R38        2.61965   0.00000   0.00005  -0.00007  -0.00002   2.61963
   R39        2.65285   0.00002  -0.00011   0.00006  -0.00005   2.65280
   R40        2.65482   0.00002  -0.00004  -0.00001  -0.00005   2.65477
   R41        2.03788  -0.00001  -0.00001  -0.00003  -0.00003   2.03785
   R42        2.58842   0.00003   0.00004   0.00001   0.00005   2.58847
   R43        1.91422   0.00000  -0.00001  -0.00002  -0.00002   1.91420
   R44        2.53643  -0.00003  -0.00006  -0.00002  -0.00008   2.53634
   R45        2.03798   0.00000  -0.00002  -0.00001  -0.00004   2.03794
   R46        3.92484   0.00008  -0.00009   0.00021   0.00012   3.92496
   R47        1.83671   0.00016   0.00015   0.00007   0.00021   1.83692
   R48        2.43130   0.00012   0.00189   0.00079   0.00268   2.43398
   R49        3.65046  -0.00001  -0.00009  -0.00033  -0.00042   3.65004
   R50        2.06724  -0.00001   0.00011  -0.00001   0.00010   2.06735
   R51        2.07624  -0.00005   0.00003   0.00007   0.00009   2.07633
   R52        2.07294  -0.00005   0.00007  -0.00006   0.00001   2.07295
   R53        2.92132  -0.00002   0.00016  -0.00002   0.00014   2.92146
   R54        2.07422   0.00001   0.00012   0.00005   0.00017   2.07439
   R55        2.07589  -0.00002   0.00008   0.00010   0.00018   2.07607
   R56        2.94776   0.00001   0.00002   0.00006   0.00008   2.94784
   R57        2.07296  -0.00005   0.00013  -0.00016  -0.00003   2.07293
   R58        2.07057  -0.00005   0.00006  -0.00004   0.00001   2.07058
   R59        2.86556   0.00001   0.00019   0.00011   0.00029   2.86585
   R60        2.44153  -0.00015  -0.00070  -0.00001  -0.00070   2.44082
   R61        2.52857  -0.00018  -0.00028  -0.00002  -0.00029   2.52827
   R62        3.76166  -0.00009  -0.00027   0.00039   0.00012   3.76177
   R63        1.96726   0.00005   0.00047  -0.00027   0.00021   1.96747
   R64        1.91487  -0.00002   0.00012  -0.00015  -0.00003   1.91484
    A1        1.94065  -0.00001   0.00005  -0.00006  -0.00001   1.94064
    A2        1.93123   0.00001   0.00000   0.00003   0.00003   1.93126
    A3        1.93559  -0.00001  -0.00008  -0.00001  -0.00009   1.93551
    A4        1.88496   0.00000   0.00006   0.00002   0.00008   1.88504
    A5        1.88580   0.00001   0.00002  -0.00001   0.00001   1.88581
    A6        1.88357   0.00000  -0.00004   0.00003  -0.00001   1.88356
    A7        1.99420  -0.00010  -0.00027   0.00016  -0.00010   1.99410
    A8        1.91057   0.00003   0.00013  -0.00007   0.00006   1.91064
    A9        1.91583   0.00002   0.00005  -0.00012  -0.00007   1.91575
   A10        1.87479   0.00003   0.00003   0.00000   0.00003   1.87482
   A11        1.89958   0.00005   0.00015   0.00012   0.00027   1.89985
   A12        1.86412  -0.00002  -0.00008  -0.00011  -0.00019   1.86392
   A13        1.96436  -0.00009  -0.00027  -0.00020  -0.00048   1.96388
   A14        1.91983   0.00000  -0.00017  -0.00001  -0.00018   1.91966
   A15        1.90110   0.00006   0.00018   0.00013   0.00031   1.90141
   A16        1.88198   0.00004   0.00001  -0.00005  -0.00004   1.88194
   A17        1.89572   0.00001   0.00019   0.00014   0.00033   1.89605
   A18        1.89976  -0.00002   0.00008  -0.00001   0.00008   1.89983
   A19        2.02083   0.00000   0.00010  -0.00031  -0.00021   2.02061
   A20        2.12435   0.00003  -0.00034   0.00015  -0.00019   2.12416
   A21        2.13753  -0.00003   0.00023   0.00015   0.00038   2.13791
   A22        2.02088  -0.00008  -0.00008   0.00033   0.00025   2.02113
   A23        1.48432   0.00005   0.00049  -0.00051  -0.00001   1.48430
   A24        1.94119   0.00001   0.00000   0.00001   0.00001   1.94120
   A25        1.92448   0.00000  -0.00001   0.00005   0.00004   1.92453
   A26        1.95713  -0.00003  -0.00001  -0.00013  -0.00014   1.95699
   A27        1.88515   0.00000   0.00005  -0.00003   0.00002   1.88517
   A28        1.88808   0.00001  -0.00015   0.00010  -0.00005   1.88804
   A29        1.86469   0.00002   0.00012   0.00001   0.00013   1.86481
   A30        1.96448   0.00001  -0.00002   0.00015   0.00012   1.96460
   A31        1.91759   0.00000   0.00015  -0.00003   0.00012   1.91771
   A32        1.91097  -0.00001  -0.00005  -0.00010  -0.00014   1.91083
   A33        1.88821   0.00000   0.00007   0.00007   0.00014   1.88835
   A34        1.92304   0.00000  -0.00007  -0.00002  -0.00009   1.92295
   A35        1.85633   0.00000  -0.00008  -0.00008  -0.00016   1.85617
   A36        2.30975   0.00009   0.00011   0.00020   0.00031   2.31006
   A37        2.13862  -0.00008  -0.00010  -0.00017  -0.00026   2.13835
   A38        1.83474  -0.00001  -0.00001  -0.00003  -0.00004   1.83470
   A39        1.90758   0.00000  -0.00005   0.00007   0.00002   1.90760
   A40        2.25651  -0.00002  -0.00009  -0.00008  -0.00016   2.25635
   A41        2.11893   0.00002   0.00014   0.00000   0.00014   2.11906
   A42        1.90106   0.00000   0.00006  -0.00004   0.00002   1.90108
   A43        2.18745  -0.00002   0.00000  -0.00008  -0.00008   2.18738
   A44        2.19436   0.00002  -0.00005   0.00011   0.00006   2.19442
   A45        1.91424   0.00005  -0.00001   0.00011   0.00009   1.91433
   A46        2.16746  -0.00002  -0.00010   0.00000  -0.00010   2.16736
   A47        2.20147  -0.00004   0.00011  -0.00010   0.00001   2.20148
   A48        1.86714  -0.00004   0.00001  -0.00011  -0.00009   1.86705
   A49        2.21487  -0.00002  -0.00037  -0.00034  -0.00071   2.21416
   A50        2.19545   0.00006   0.00031   0.00037   0.00068   2.19612
   A51        1.94747   0.00001  -0.00005   0.00000  -0.00005   1.94741
   A52        1.93439   0.00000  -0.00003  -0.00002  -0.00005   1.93434
   A53        1.92221   0.00001   0.00003  -0.00002   0.00000   1.92221
   A54        1.88827  -0.00001   0.00001   0.00002   0.00003   1.88830
   A55        1.88275  -0.00001   0.00004   0.00004   0.00008   1.88283
   A56        1.88683   0.00000   0.00001  -0.00001   0.00001   1.88683
   A57        1.96249  -0.00002   0.00001  -0.00014  -0.00013   1.96236
   A58        1.90836   0.00000   0.00000  -0.00004  -0.00003   1.90833
   A59        1.91207   0.00001  -0.00005   0.00003  -0.00002   1.91205
   A60        1.89592   0.00002   0.00009   0.00022   0.00031   1.89623
   A61        1.92448   0.00001   0.00000   0.00001   0.00001   1.92448
   A62        1.85742  -0.00001  -0.00005  -0.00007  -0.00013   1.85729
   A63        2.30241   0.00006  -0.00013   0.00008  -0.00005   2.30235
   A64        2.14995  -0.00005   0.00005  -0.00012  -0.00007   2.14988
   A65        1.82735  -0.00001   0.00004  -0.00005  -0.00002   1.82733
   A66        1.91510   0.00002  -0.00002   0.00004   0.00002   1.91512
   A67        2.24613   0.00001  -0.00009   0.00001  -0.00008   2.24605
   A68        2.12182  -0.00002   0.00010  -0.00006   0.00004   2.12186
   A69        1.90476  -0.00002  -0.00005   0.00006   0.00001   1.90477
   A70        2.18908   0.00000   0.00010  -0.00010   0.00000   2.18908
   A71        2.18925   0.00002  -0.00004   0.00002  -0.00002   2.18922
   A72        1.91412   0.00002   0.00006  -0.00008  -0.00002   1.91410
   A73        2.17244  -0.00001  -0.00005   0.00004   0.00000   2.17244
   A74        2.19651  -0.00001   0.00000   0.00003   0.00003   2.19654
   A75        1.86327  -0.00002  -0.00002   0.00005   0.00002   1.86329
   A76        2.17566   0.00002   0.00027   0.00018   0.00045   2.17611
   A77        2.16832   0.00002  -0.00038   0.00021  -0.00017   2.16816
   A78        2.00230   0.00008  -0.00090   0.00009  -0.00079   2.00151
   A79        2.22738  -0.00003  -0.00028   0.00051   0.00027   2.22765
   A80        1.96841  -0.00002   0.00146   0.00009   0.00156   1.96997
   A81        1.07631  -0.00005   0.00109  -0.00062   0.00046   1.07678
   A82        3.00233   0.00014   0.00036   0.00047   0.00082   3.00315
   A83        1.88501   0.00002  -0.00012   0.00005  -0.00007   1.88494
   A84        1.88118   0.00000  -0.00006   0.00001  -0.00005   1.88114
   A85        1.95433  -0.00008  -0.00031  -0.00001  -0.00032   1.95401
   A86        1.87510  -0.00004   0.00014  -0.00013   0.00001   1.87511
   A87        1.94104   0.00005   0.00029   0.00003   0.00032   1.94136
   A88        1.92426   0.00005   0.00007   0.00004   0.00011   1.92437
   A89        1.91686  -0.00003  -0.00003  -0.00012  -0.00014   1.91672
   A90        1.91428   0.00006   0.00033   0.00011   0.00045   1.91473
   A91        1.98971  -0.00001  -0.00018   0.00003  -0.00016   1.98955
   A92        1.86732  -0.00001  -0.00008  -0.00003  -0.00011   1.86721
   A93        1.87759   0.00003   0.00007   0.00006   0.00013   1.87772
   A94        1.89385  -0.00004  -0.00012  -0.00006  -0.00017   1.89367
   A95        1.91677   0.00003   0.00018  -0.00008   0.00011   1.91688
   A96        1.91303   0.00000   0.00004  -0.00004   0.00000   1.91303
   A97        1.92112  -0.00008  -0.00056   0.00012  -0.00044   1.92067
   A98        1.88842  -0.00001  -0.00009   0.00006  -0.00004   1.88838
   A99        1.92631   0.00002   0.00022   0.00004   0.00026   1.92657
   A100       1.89776   0.00003   0.00023  -0.00011   0.00012   1.89788
   A101       2.07198  -0.00012  -0.00023   0.00002  -0.00021   2.07178
   A102       2.07304  -0.00013  -0.00036   0.00004  -0.00032   2.07271
   A103       2.13620   0.00026   0.00059  -0.00004   0.00054   2.13674
   A104       2.57893   0.00014  -0.00214  -0.00004  -0.00219   2.57673
   A105       2.15169   0.00006   0.00060   0.00007   0.00067   2.15236
   A106       2.08006  -0.00005  -0.00033  -0.00018  -0.00051   2.07955
   A107       2.02881  -0.00001  -0.00051  -0.00015  -0.00066   2.02815
   A108       1.71977  -0.00003   0.00142  -0.00007   0.00135   1.72112
   A109       1.86517  -0.00002   0.00039   0.00044   0.00083   1.86600
   A110       1.83946   0.00001  -0.00003   0.00016   0.00013   1.83960
   A111       2.01611   0.00006  -0.00083   0.00018  -0.00064   2.01547
   A112       1.86668  -0.00006   0.00005   0.00029   0.00034   1.86702
   A113       2.10791   0.00003  -0.00051  -0.00084  -0.00136   2.10656
    D1       -0.95051   0.00001  -0.00140   0.00036  -0.00103  -0.95154
    D2        1.15261   0.00000  -0.00144   0.00042  -0.00102   1.15159
    D3       -3.08975   0.00000  -0.00144   0.00018  -0.00125  -3.09100
    D4       -3.04527   0.00001  -0.00150   0.00036  -0.00114  -3.04641
    D5       -0.94215   0.00000  -0.00155   0.00042  -0.00113  -0.94327
    D6        1.09868   0.00000  -0.00154   0.00018  -0.00136   1.09732
    D7        1.14822   0.00001  -0.00139   0.00031  -0.00109   1.14713
    D8       -3.03185   0.00001  -0.00144   0.00037  -0.00107  -3.03292
    D9       -0.99102   0.00000  -0.00143   0.00013  -0.00131  -0.99233
   D10       -1.02217   0.00001   0.00000   0.00097   0.00098  -1.02119
   D11        1.07675   0.00000  -0.00029   0.00077   0.00049   1.07724
   D12       -3.12559   0.00001  -0.00018   0.00084   0.00067  -3.12492
   D13        3.13808   0.00001  -0.00001   0.00095   0.00094   3.13903
   D14       -1.04617   0.00000  -0.00030   0.00075   0.00045  -1.04572
   D15        1.03467   0.00001  -0.00020   0.00082   0.00063   1.03530
   D16        1.12589   0.00000  -0.00001   0.00102   0.00102   1.12690
   D17       -3.05837  -0.00001  -0.00030   0.00082   0.00053  -3.05785
   D18       -0.97753   0.00000  -0.00019   0.00089   0.00070  -0.97682
   D19       -1.25194  -0.00002  -0.00162  -0.00126  -0.00288  -1.25482
   D20        1.85700  -0.00004  -0.00212  -0.00156  -0.00368   1.85332
   D21        2.91063   0.00001  -0.00124  -0.00109  -0.00232   2.90830
   D22       -0.26362  -0.00001  -0.00173  -0.00139  -0.00312  -0.26675
   D23        0.85457   0.00001  -0.00144  -0.00113  -0.00257   0.85200
   D24       -2.31968  -0.00001  -0.00194  -0.00143  -0.00337  -2.32305
   D25       -3.14050  -0.00002  -0.00160  -0.00017  -0.00178   3.14091
   D26        0.03402   0.00000  -0.00108   0.00013  -0.00096   0.03306
   D27        2.97610  -0.00006   0.00091   0.00000   0.00091   2.97701
   D28       -0.20035  -0.00007   0.00037  -0.00033   0.00005  -0.20031
   D29       -1.55274   0.00003   0.01264   0.00414   0.01678  -1.53596
   D30        1.03553   0.00007   0.00022   0.00112   0.00132   1.03685
   D31       -0.99951   0.00001  -0.00115   0.00154   0.00039  -0.99913
   D32        1.10585   0.00002  -0.00098   0.00171   0.00073   1.10658
   D33        3.13851   0.00001  -0.00101   0.00153   0.00052   3.13903
   D34       -3.09040   0.00001  -0.00120   0.00154   0.00033  -3.09006
   D35       -0.98503   0.00002  -0.00103   0.00170   0.00068  -0.98436
   D36        1.04763   0.00001  -0.00106   0.00153   0.00047   1.04809
   D37        1.11729   0.00001  -0.00135   0.00158   0.00023   1.11752
   D38       -3.06053   0.00002  -0.00117   0.00175   0.00057  -3.05996
   D39       -1.02787   0.00001  -0.00121   0.00157   0.00037  -1.02751
   D40        2.28060   0.00002   0.00012   0.00063   0.00075   2.28136
   D41       -0.84601   0.00001  -0.00002   0.00060   0.00057  -0.84544
   D42        0.15845   0.00001  -0.00010   0.00053   0.00043   0.15888
   D43       -2.96817   0.00000  -0.00024   0.00049   0.00024  -2.96792
   D44       -1.86420   0.00001   0.00000   0.00060   0.00059  -1.86361
   D45        1.29237   0.00001  -0.00015   0.00056   0.00041   1.29278
   D46       -3.13172   0.00002  -0.00028   0.00051   0.00023  -3.13149
   D47       -0.00975   0.00000  -0.00034  -0.00003  -0.00036  -0.01011
   D48       -0.00320   0.00002  -0.00016   0.00054   0.00039  -0.00282
   D49        3.11877   0.00000  -0.00021   0.00000  -0.00021   3.11856
   D50        3.13050  -0.00002   0.00002  -0.00008  -0.00006   3.13044
   D51        0.01449   0.00001  -0.00028   0.00012  -0.00016   0.01433
   D52        0.00038  -0.00002  -0.00009  -0.00011  -0.00020   0.00017
   D53       -3.11564   0.00000  -0.00039   0.00009  -0.00030  -3.11594
   D54        0.00492  -0.00001   0.00035  -0.00078  -0.00043   0.00448
   D55       -3.02651  -0.00002   0.00073  -0.00004   0.00070  -3.02582
   D56       -3.11889   0.00001   0.00040  -0.00029   0.00011  -3.11878
   D57        0.13287   0.00000   0.00079   0.00045   0.00124   0.13411
   D58        0.00273   0.00002   0.00032  -0.00038  -0.00006   0.00267
   D59        3.13858   0.00002   0.00015   0.00029   0.00044   3.13903
   D60        3.11862  -0.00001   0.00062  -0.00059   0.00004   3.11865
   D61       -0.02871  -0.00001   0.00045   0.00009   0.00054  -0.02817
   D62       -0.00464  -0.00001  -0.00041   0.00071   0.00030  -0.00434
   D63        3.02835   0.00000  -0.00084  -0.00009  -0.00093   3.02743
   D64       -3.14036  -0.00001  -0.00023   0.00002  -0.00022  -3.14058
   D65       -0.10736  -0.00001  -0.00067  -0.00078  -0.00144  -0.10881
   D66        2.26350   0.00004  -0.00386  -0.00190  -0.00576   2.25774
   D67        0.16837   0.00000  -0.00372  -0.00222  -0.00594   0.16242
   D68       -2.09437  -0.00003  -0.00332  -0.00157  -0.00489  -2.09926
   D69       -0.74810   0.00004  -0.00338  -0.00098  -0.00436  -0.75246
   D70       -2.84323   0.00000  -0.00323  -0.00130  -0.00454  -2.84777
   D71        1.17722  -0.00003  -0.00284  -0.00065  -0.00349   1.17373
   D72       -1.04912   0.00000  -0.00014   0.00031   0.00017  -1.04896
   D73        3.12662   0.00000  -0.00026   0.00015  -0.00011   3.12651
   D74        1.09731   0.00001  -0.00017   0.00024   0.00007   1.09738
   D75        1.05651   0.00000  -0.00018   0.00031   0.00013   1.05664
   D76       -1.05093   0.00000  -0.00030   0.00015  -0.00015  -1.05108
   D77       -3.08025   0.00001  -0.00021   0.00025   0.00003  -3.08022
   D78       -3.13955   0.00000  -0.00017   0.00027   0.00010  -3.13945
   D79        1.03619  -0.00001  -0.00029   0.00011  -0.00018   1.03601
   D80       -0.99313   0.00001  -0.00020   0.00021   0.00001  -0.99312
   D81       -1.65531   0.00004   0.00449   0.00404   0.00853  -1.64678
   D82        1.38226   0.00001   0.00390   0.00259   0.00649   1.38875
   D83        0.45926   0.00003   0.00456   0.00406   0.00861   0.46788
   D84       -2.78635   0.00000   0.00397   0.00260   0.00657  -2.77978
   D85        2.48842   0.00003   0.00454   0.00410   0.00864   2.49707
   D86       -0.75719   0.00000   0.00395   0.00265   0.00660  -0.75059
   D87        3.03422  -0.00001  -0.00043  -0.00036  -0.00079   3.03342
   D88       -0.12481  -0.00004  -0.00137  -0.00100  -0.00237  -0.12718
   D89       -0.01742   0.00002   0.00008   0.00090   0.00098  -0.01644
   D90        3.10674   0.00000  -0.00087   0.00027  -0.00060   3.10614
   D91       -3.05085  -0.00001   0.00037   0.00016   0.00054  -3.05031
   D92        0.10529   0.00003   0.00017   0.00107   0.00124   0.10653
   D93        0.01078  -0.00003  -0.00009  -0.00095  -0.00103   0.00974
   D94       -3.11627   0.00001  -0.00029  -0.00004  -0.00033  -3.11660
   D95        0.01788   0.00000  -0.00004  -0.00054  -0.00057   0.01731
   D96       -2.72725  -0.00004   0.00040  -0.00166  -0.00126  -2.72851
   D97       -3.10774   0.00002   0.00083   0.00005   0.00087  -3.10686
   D98        0.43032  -0.00002   0.00126  -0.00108   0.00019   0.43050
   D99        0.00002   0.00003   0.00007   0.00065   0.00072   0.00074
   D100       3.12639   0.00002   0.00049   0.00034   0.00083   3.12722
   D101       3.12706  -0.00001   0.00028  -0.00026   0.00002   3.12708
   D102      -0.02975  -0.00003   0.00070  -0.00057   0.00013  -0.02963
   D103      -0.01077  -0.00002  -0.00002  -0.00008  -0.00010  -0.01086
   D104       2.73647   0.00002  -0.00027   0.00103   0.00076   2.73723
   D105      -3.13688   0.00000  -0.00045   0.00025  -0.00021  -3.13709
   D106      -0.38965   0.00004  -0.00070   0.00136   0.00065  -0.38899
   D107       1.21535   0.00000  -0.00286  -0.00158  -0.00444   1.21090
   D108      -3.08909  -0.00003  -0.00187  -0.00104  -0.00292  -3.09201
   D109      -0.68790   0.00002  -0.00338  -0.00180  -0.00518  -0.69309
   D110      -1.46255  -0.00004  -0.00247  -0.00286  -0.00533  -1.46788
   D111       0.51619  -0.00007  -0.00148  -0.00232  -0.00380   0.51239
   D112       2.91738  -0.00002  -0.00299  -0.00308  -0.00607   2.91132
   D113      -0.79879  -0.00005  -0.00075  -0.00058  -0.00134  -0.80013
   D114       1.87606   0.00001   0.00048   0.00125   0.00171   1.87777
   D115       2.93281   0.00004  -0.01224  -0.00276  -0.01500   2.91781
   D116       0.18813  -0.00001  -0.01292  -0.00443  -0.01735   0.17078
   D117       2.83336   0.00005   0.00274  -0.00054   0.00220   2.83556
   D118       0.94047   0.00008   0.00117  -0.00081   0.00037   0.94084
   D119      -1.35151   0.00006   0.00268  -0.00053   0.00215  -1.34936
   D120      -0.76753   0.00014   0.00344   0.00125   0.00469  -0.76284
   D121      -2.66042   0.00016   0.00187   0.00098   0.00286  -2.65756
   D122       1.33078   0.00015   0.00338   0.00127   0.00465   1.33543
   D123       3.07481  -0.00001   0.00047  -0.00063  -0.00016   3.07465
   D124       1.02732  -0.00002   0.00038  -0.00059  -0.00021   1.02711
   D125      -1.10010   0.00000   0.00041  -0.00062  -0.00021  -1.10031
   D126      -1.09758   0.00000   0.00029  -0.00054  -0.00025  -1.09783
   D127       3.13811  -0.00001   0.00021  -0.00051  -0.00030   3.13781
   D128       1.01069   0.00001   0.00024  -0.00054  -0.00030   1.01040
   D129       0.98049   0.00001   0.00070  -0.00066   0.00004   0.98052
   D130      -1.06700   0.00001   0.00061  -0.00063  -0.00002  -1.06702
   D131       3.08876   0.00002   0.00064  -0.00066  -0.00001   3.08875
   D132      -1.11466   0.00002  -0.00042  -0.00045  -0.00087  -1.11553
   D133       3.09612   0.00001  -0.00044  -0.00045  -0.00089   3.09522
   D134       1.00960   0.00002  -0.00039  -0.00036  -0.00076   1.00884
   D135       1.01538  -0.00001  -0.00053  -0.00054  -0.00106   1.01432
   D136      -1.05703  -0.00001  -0.00054  -0.00054  -0.00108  -1.05811
   D137       3.13964   0.00000  -0.00050  -0.00045  -0.00095   3.13868
   D138       3.02987  -0.00002  -0.00064  -0.00057  -0.00121   3.02866
   D139       0.95747  -0.00003  -0.00066  -0.00058  -0.00123   0.95623
   D140      -1.12905  -0.00002  -0.00061  -0.00049  -0.00110  -1.13015
   D141       1.26421  -0.00001  -0.00172  -0.00052  -0.00224   1.26197
   D142      -1.81165  -0.00007  -0.00155  -0.00091  -0.00246  -1.81410
   D143      -2.90041   0.00000  -0.00172  -0.00050  -0.00222  -2.90263
   D144       0.30693  -0.00006  -0.00155  -0.00089  -0.00244   0.30448
   D145      -0.83158   0.00002  -0.00157  -0.00047  -0.00204  -0.83362
   D146       2.37575  -0.00004  -0.00140  -0.00086  -0.00226   2.37349
   D147      -2.89067   0.00011  -0.00072   0.00065  -0.00006  -2.89073
   D148       0.18268   0.00015  -0.00094   0.00106   0.00013   0.18281
   D149       2.84575   0.00003  -0.00133  -0.00066  -0.00199   2.84376
   D150      -0.06017   0.00002  -0.00001   0.00068   0.00066  -0.05951
   D151      -0.22756  -0.00001  -0.00112  -0.00107  -0.00219  -0.22975
   D152      -3.13348  -0.00002   0.00019   0.00027   0.00046  -3.13302
   D153       1.72860   0.00022   0.00055  -0.00057  -0.00002   1.72859
   D154      -2.73641   0.00016   0.00213  -0.00048   0.00165  -2.73476
   D155      -0.38229   0.00022   0.00039  -0.00073  -0.00034  -0.38262
         Item               Value     Threshold  Converged?
 Maximum Force            0.000317     0.000450     YES
 RMS     Force            0.000051     0.000300     YES
 Maximum Displacement     0.025405     0.001800     NO 
 RMS     Displacement     0.005490     0.001200     NO 
 Predicted change in Energy=-2.567080D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.166554    0.765433    1.012167
      2          6           0       -4.600652    1.424339   -0.317182
      3          6           0       -4.729802    0.432759   -1.510024
      4          6           0       -3.432505   -0.301933   -1.798790
      5          8           0       -2.461214    0.429855   -2.351973
      6          8           0       -3.276736   -1.523255   -1.495941
      7          6           0       -1.285752    5.016213    1.787849
      8          6           0       -0.841135    4.575721    0.373495
      9          6           0       -0.250398    3.195759    0.359109
     10          6           0       -0.488388    2.087310   -0.435904
     11          7           0        0.734338    2.786739    1.272485
     12          6           0        1.060415    1.483069    1.018891
     13          7           0        0.336743    1.029191   -0.016760
     14          6           0        6.020605    1.182797    1.222019
     15          6           0        5.954922   -0.258198    0.639263
     16          6           0        4.733922   -0.478579   -0.210103
     17          6           0        3.483457   -0.999991    0.083419
     18          7           0        4.633925   -0.040444   -1.540027
     19          6           0        3.367223   -0.286216   -1.999701
     20          7           0        2.638933   -0.862643   -1.030806
     21          1           0       -4.833393   -0.064336    1.280054
     22          1           0       -4.187768    1.495826    1.831371
     23          1           0       -3.145600    0.370730    0.938186
     24          1           0       -5.577936    1.907817   -0.184194
     25          1           0       -3.889147    2.216109   -0.589118
     26          1           0       -5.498072   -0.316469   -1.292429
     27          1           0       -5.023401    0.991190   -2.406977
     28          1           0       -2.010150    4.311855    2.213497
     29          1           0       -1.757736    6.004241    1.746827
     30          1           0       -0.437501    5.097013    2.482051
     31          1           0       -1.699135    4.587532   -0.307111
     32          1           0       -0.118519    5.301900   -0.026628
     33          1           0       -1.187811    1.967191   -1.249579
     34          1           0        1.120212    3.359278    2.012399
     35          1           0        1.794258    0.923631    1.574748
     36          1           0        6.047831    1.938741    0.427092
     37          1           0        5.150748    1.386180    1.858279
     38          1           0        6.923678    1.302546    1.831244
     39          1           0        5.944859   -0.982083    1.461693
     40          1           0        6.864639   -0.461487    0.057863
     41          1           0        3.145339   -1.468789    0.993813
     42          1           0        5.383236    0.377576   -2.078415
     43          1           0        3.017255   -0.035185   -2.988398
     44          8           0       -0.337380   -0.700976   -2.646826
     45          1           0       -0.229828   -1.286886   -3.414964
     46          1           0       -1.485235   -0.121936   -2.568686
     47          6           0       -2.366675   -1.738481    3.241085
     48          1           0       -2.492714   -1.197677    2.298501
     49          1           0       -3.186141   -2.465264    3.327728
     50          1           0       -2.479749   -1.016541    4.059216
     51          6           0       -0.989182   -2.434862    3.328240
     52          1           0       -0.872846   -2.907900    4.311951
     53          1           0       -0.189591   -1.687256    3.235094
     54          6           0       -0.765589   -3.536141    2.246311
     55          1           0       -1.483136   -4.352814    2.392808
     56          1           0        0.245358   -3.947340    2.343618
     57          6           0       -0.918232   -2.941234    0.859703
     58          8           0        0.008352   -2.159049    0.414809
     59          7           0       -2.041400   -3.184931    0.174799
     60          1           0       -2.340841   -2.625295   -0.650499
     61          1           0       -2.739253   -3.801421    0.574421
     62         30           0        0.564402   -0.813175   -0.942431
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1727489      0.1077825      0.0917645
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2959.8598470203 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19694 LenP2D=   74095.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.66D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000047    0.000188   -0.000120 Ang=   0.03 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48717291     A.U. after    9 cycles
            NFock=  9  Conv=0.55D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19694 LenP2D=   74095.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000017260   -0.000021989    0.000027461
      3        6           0.000019003    0.000028058   -0.000004118
      4        6          -0.000270910   -0.000193343    0.000160121
      5        8           0.000264821    0.000154196   -0.000171301
      6        8           0.000028165    0.000096523    0.000051208
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000001353    0.000018798    0.000044699
      9        6          -0.000080641   -0.000007090   -0.000076685
     10        6          -0.000004455    0.000007008    0.000008605
     11        7           0.000092131   -0.000006535    0.000024371
     12        6          -0.000060936    0.000034930    0.000017358
     13        7           0.000115430   -0.000033141    0.000064526
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000013745    0.000079588   -0.000005415
     16        6          -0.000010741   -0.000056594    0.000057052
     17        6           0.000028858   -0.000012378   -0.000022752
     18        7           0.000014815    0.000061865   -0.000037897
     19        6           0.000030943   -0.000118046   -0.000021673
     20        7          -0.000007378    0.000218794    0.000079724
     21        1           0.000016277    0.000010649   -0.000012218
     22        1          -0.000013313    0.000006970   -0.000001487
     23        1           0.000007929    0.000011345   -0.000001240
     24        1           0.000009287    0.000004181    0.000006790
     25        1          -0.000007926   -0.000018611    0.000000508
     26        1          -0.000014324    0.000013225   -0.000006316
     27        1           0.000002479   -0.000012220   -0.000000198
     28        1           0.000020850    0.000006637    0.000002118
     29        1          -0.000014831   -0.000018800   -0.000010711
     30        1          -0.000004195    0.000018590   -0.000037575
     31        1           0.000002403    0.000019977    0.000010817
     32        1           0.000011436   -0.000008040    0.000001534
     33        1          -0.000018287    0.000008406    0.000020805
     34        1          -0.000029196    0.000001445    0.000001949
     35        1          -0.000019691   -0.000004351   -0.000007068
     36        1          -0.000008396    0.000005300   -0.000000674
     37        1           0.000000618    0.000002593    0.000001645
     38        1          -0.000005374    0.000004809   -0.000003674
     39        1           0.000015277   -0.000008899   -0.000000345
     40        1           0.000007987   -0.000005566   -0.000002157
     41        1          -0.000012155   -0.000010231   -0.000002350
     42        1           0.000032371   -0.000049830   -0.000004464
     43        1          -0.000015174    0.000040632    0.000005495
     44        8          -0.000024596   -0.000023145   -0.000060221
     45        1           0.000100968   -0.000102184   -0.000064164
     46        1          -0.000117542    0.000151184    0.000178880
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000031715    0.000001478    0.000037632
     49        1           0.000067628    0.000057888    0.000021621
     50        1          -0.000012394   -0.000029521   -0.000050515
     51        6           0.000034096    0.000078076   -0.000022667
     52        1          -0.000009397    0.000030508   -0.000035395
     53        1          -0.000055070   -0.000071873    0.000006086
     54        6           0.000018731   -0.000075028   -0.000002579
     55        1           0.000022537    0.000041756   -0.000005716
     56        1          -0.000044646    0.000017298   -0.000011474
     57        6          -0.000083497   -0.000145617   -0.000089986
     58        8           0.000097356    0.000452487    0.000118274
     59        7          -0.000102737   -0.000084746   -0.000016314
     60        1           0.000045974   -0.000049428    0.000008562
     61        1           0.000009084   -0.000013863   -0.000003178
     62       30          -0.000067432   -0.000347868   -0.000155881
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000452487 RMS     0.000073534

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000240721 RMS     0.000039967
 Search for a local minimum.
 Step number  86 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   79   80   81   82   83
                                                     84   85   86
 DE= -3.34D-06 DEPred=-2.57D-06 R= 1.30D+00
 TightC=F SS=  1.41D+00  RLast= 4.12D-02 DXNew= 1.8981D+00 1.2361D-01
 Trust test= 1.30D+00 RLast= 4.12D-02 DXMaxT set to 1.13D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0  0 -1  0  0  0  0  0  0
 ITU= -1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00047   0.00141   0.00194   0.00248   0.00256
     Eigenvalues ---    0.00277   0.00310   0.00347   0.00363   0.00393
     Eigenvalues ---    0.00579   0.00771   0.00816   0.01192   0.01204
     Eigenvalues ---    0.01438   0.01676   0.01863   0.02135   0.02248
     Eigenvalues ---    0.02265   0.02333   0.02393   0.02431   0.02512
     Eigenvalues ---    0.02565   0.02634   0.02754   0.02797   0.03151
     Eigenvalues ---    0.03252   0.03323   0.03404   0.03661   0.03900
     Eigenvalues ---    0.03967   0.04015   0.04213   0.04450   0.04585
     Eigenvalues ---    0.04723   0.04754   0.04842   0.05008   0.05276
     Eigenvalues ---    0.05340   0.05362   0.05389   0.05457   0.05468
     Eigenvalues ---    0.05509   0.05560   0.05577   0.05609   0.05644
     Eigenvalues ---    0.05858   0.06770   0.07766   0.08219   0.08578
     Eigenvalues ---    0.08669   0.08910   0.09110   0.09427   0.09556
     Eigenvalues ---    0.10063   0.10351   0.11779   0.11998   0.12423
     Eigenvalues ---    0.12438   0.12869   0.12915   0.13223   0.13612
     Eigenvalues ---    0.13936   0.14899   0.15406   0.15628   0.15792
     Eigenvalues ---    0.15924   0.15942   0.15983   0.15995   0.16000
     Eigenvalues ---    0.16005   0.16009   0.16019   0.16045   0.16051
     Eigenvalues ---    0.16062   0.16083   0.16127   0.16160   0.16510
     Eigenvalues ---    0.16636   0.17030   0.17723   0.18385   0.19174
     Eigenvalues ---    0.19501   0.20951   0.21348   0.21928   0.22685
     Eigenvalues ---    0.22739   0.22918   0.23390   0.23600   0.23944
     Eigenvalues ---    0.24300   0.24622   0.25057   0.26261   0.27458
     Eigenvalues ---    0.28216   0.28452   0.29128   0.29405   0.29893
     Eigenvalues ---    0.30145   0.30850   0.32267   0.32545   0.33603
     Eigenvalues ---    0.34090   0.36678   0.36880   0.36968   0.37036
     Eigenvalues ---    0.37134   0.37162   0.37205   0.37212   0.37218
     Eigenvalues ---    0.37221   0.37228   0.37231   0.37232   0.37238
     Eigenvalues ---    0.37240   0.37253   0.37258   0.37265   0.37270
     Eigenvalues ---    0.37279   0.37310   0.37344   0.37449   0.37629
     Eigenvalues ---    0.37776   0.37931   0.38723   0.39787   0.42695
     Eigenvalues ---    0.43419   0.43824   0.45892   0.47346   0.47482
     Eigenvalues ---    0.47709   0.47797   0.49412   0.50599   0.51171
     Eigenvalues ---    0.57165   0.58060   0.59697   0.60036   0.61342
     Eigenvalues ---    0.65499   0.68306   1.02269   3.948231000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    86   85   84   83   82
 RFO step:  Lambda=-7.93998152D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.34365   -0.08368   -0.44165    0.13891    0.04277
 Iteration  1 RMS(Cart)=  0.00482989 RMS(Int)=  0.00000574
 Iteration  2 RMS(Cart)=  0.00001049 RMS(Int)=  0.00000206
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000206
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438   0.00003   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00004   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00007   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383  -0.00001   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00001   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691  -0.00002   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00001   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00005   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00000   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00003   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00006   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752  -0.00004   0.00000   0.00000   0.00000   6.28752
    R1        2.92130  -0.00008   0.00008  -0.00006   0.00002   2.92133
    R2        2.07436  -0.00002  -0.00010   0.00002  -0.00008   2.07428
    R3        2.07442   0.00000  -0.00002   0.00002   0.00000   2.07442
    R4        2.07320   0.00000  -0.00007   0.00001  -0.00007   2.07313
    R5        2.94141  -0.00007   0.00006   0.00003   0.00009   2.94150
    R6        2.07571  -0.00001  -0.00002   0.00001  -0.00001   2.07569
    R7        2.07620  -0.00002  -0.00001   0.00000  -0.00001   2.07619
    R8        2.86973  -0.00002  -0.00013  -0.00006  -0.00019   2.86954
    R9        2.06917   0.00000  -0.00002   0.00002   0.00000   2.06916
   R10        2.07231  -0.00001  -0.00007  -0.00002  -0.00008   2.07222
   R11        2.52470   0.00024   0.00028   0.00022   0.00050   2.52520
   R12        2.39601  -0.00007  -0.00003  -0.00012  -0.00015   2.39586
   R13        2.15791  -0.00006  -0.00135  -0.00120  -0.00255   2.15536
   R14        6.81931   0.00007  -0.00231   0.00294   0.00063   6.81995
   R15        2.92274  -0.00003   0.00000  -0.00003  -0.00002   2.92272
   R16        2.07186  -0.00002   0.00011  -0.00004   0.00007   2.07193
   R17        2.07065  -0.00001  -0.00004  -0.00001  -0.00005   2.07060
   R18        2.07696  -0.00003   0.00003  -0.00003   0.00000   2.07696
   R19        2.83677   0.00001   0.00001   0.00005   0.00007   2.83684
   R20        2.06968  -0.00001   0.00002  -0.00001   0.00002   2.06970
   R21        2.07836   0.00000   0.00006  -0.00001   0.00005   2.07841
   R22        2.61667   0.00000   0.00004  -0.00005  -0.00001   2.61666
   R23        2.65320   0.00004   0.00005   0.00007   0.00012   2.65332
   R24        2.65649   0.00004   0.00008   0.00003   0.00011   2.65659
   R25        2.04028  -0.00001   0.00001  -0.00004  -0.00003   2.04025
   R26        2.58429  -0.00001  -0.00012   0.00002  -0.00010   2.58420
   R27        1.91243  -0.00001   0.00000   0.00000   0.00000   1.91243
   R28        2.53694   0.00000   0.00002  -0.00003   0.00000   2.53694
   R29        2.03571  -0.00001   0.00003  -0.00002   0.00001   2.03572
   R30        3.91999   0.00005   0.00004   0.00015   0.00019   3.92018
   R31        2.93996  -0.00004  -0.00006  -0.00002  -0.00008   2.93987
   R32        2.07363   0.00000  -0.00005   0.00001  -0.00004   2.07359
   R33        2.07254   0.00000  -0.00001   0.00001   0.00000   2.07254
   R34        2.07098  -0.00001   0.00002  -0.00002   0.00001   2.07099
   R35        2.84140   0.00000   0.00002   0.00003   0.00006   2.84146
   R36        2.07052   0.00000   0.00000   0.00001   0.00001   2.07054
   R37        2.07607   0.00001   0.00000   0.00002   0.00001   2.07608
   R38        2.61963   0.00000  -0.00003   0.00002  -0.00001   2.61962
   R39        2.65280   0.00003   0.00000   0.00002   0.00002   2.65282
   R40        2.65477   0.00001  -0.00003  -0.00002  -0.00004   2.65473
   R41        2.03785   0.00001  -0.00003   0.00001  -0.00002   2.03783
   R42        2.58847   0.00002   0.00004   0.00001   0.00005   2.58852
   R43        1.91420   0.00001  -0.00002   0.00001  -0.00001   1.91419
   R44        2.53634   0.00002  -0.00009   0.00003  -0.00006   2.53628
   R45        2.03794   0.00001  -0.00003   0.00001  -0.00002   2.03792
   R46        3.92496   0.00006   0.00029   0.00014   0.00043   3.92539
   R47        1.83692   0.00007   0.00000   0.00006   0.00006   1.83698
   R48        2.43398   0.00011   0.00195   0.00151   0.00346   2.43744
   R49        3.65004  -0.00003  -0.00018  -0.00015  -0.00033   3.64971
   R50        2.06735  -0.00003   0.00010  -0.00003   0.00007   2.06741
   R51        2.07633  -0.00009   0.00018  -0.00013   0.00005   2.07638
   R52        2.07295  -0.00005   0.00004  -0.00003   0.00001   2.07296
   R53        2.92146  -0.00007   0.00013  -0.00007   0.00007   2.92153
   R54        2.07439  -0.00004   0.00019  -0.00008   0.00011   2.07450
   R55        2.07607  -0.00009   0.00020  -0.00012   0.00008   2.07615
   R56        2.94784   0.00000   0.00012  -0.00005   0.00008   2.94792
   R57        2.07293  -0.00005   0.00000  -0.00003  -0.00003   2.07290
   R58        2.07058  -0.00005   0.00004  -0.00004   0.00000   2.07058
   R59        2.86585  -0.00002   0.00023  -0.00009   0.00014   2.86599
   R60        2.44082   0.00022  -0.00057   0.00026  -0.00031   2.44051
   R61        2.52827   0.00007  -0.00015   0.00009  -0.00006   2.52821
   R62        3.76177  -0.00009  -0.00019   0.00001  -0.00017   3.76160
   R63        1.96747  -0.00004   0.00033  -0.00018   0.00015   1.96762
   R64        1.91484   0.00000  -0.00001   0.00002   0.00001   1.91485
    A1        1.94064   0.00000   0.00001   0.00007   0.00008   1.94071
    A2        1.93126  -0.00001   0.00000  -0.00012  -0.00012   1.93114
    A3        1.93551   0.00000  -0.00004   0.00003  -0.00001   1.93549
    A4        1.88504   0.00001   0.00004   0.00001   0.00005   1.88509
    A5        1.88581   0.00001   0.00004  -0.00003   0.00001   1.88581
    A6        1.88356   0.00001  -0.00005   0.00005   0.00000   1.88356
    A7        1.99410  -0.00008  -0.00013   0.00011  -0.00002   1.99407
    A8        1.91064   0.00002   0.00009  -0.00002   0.00008   1.91072
    A9        1.91575   0.00003  -0.00001  -0.00003  -0.00004   1.91571
   A10        1.87482   0.00003   0.00001  -0.00007  -0.00005   1.87477
   A11        1.89985   0.00003   0.00015  -0.00002   0.00012   1.89997
   A12        1.86392  -0.00001  -0.00011   0.00002  -0.00009   1.86384
   A13        1.96388  -0.00004  -0.00031  -0.00022  -0.00054   1.96335
   A14        1.91966  -0.00001  -0.00016  -0.00002  -0.00017   1.91948
   A15        1.90141   0.00004   0.00020  -0.00002   0.00018   1.90160
   A16        1.88194   0.00003   0.00003   0.00008   0.00010   1.88204
   A17        1.89605   0.00000   0.00018   0.00013   0.00031   1.89636
   A18        1.89983  -0.00001   0.00007   0.00007   0.00014   1.89997
   A19        2.02061  -0.00001  -0.00005  -0.00024  -0.00029   2.02033
   A20        2.12416   0.00005  -0.00016   0.00022   0.00006   2.12422
   A21        2.13791  -0.00004   0.00019   0.00002   0.00021   2.13812
   A22        2.02113  -0.00007  -0.00005  -0.00006  -0.00011   2.02102
   A23        1.48430   0.00008   0.00023  -0.00022   0.00001   1.48432
   A24        1.94120   0.00001   0.00007   0.00003   0.00009   1.94129
   A25        1.92453  -0.00001  -0.00002  -0.00003  -0.00005   1.92447
   A26        1.95699  -0.00002  -0.00008  -0.00002  -0.00009   1.95690
   A27        1.88517   0.00000   0.00001  -0.00004  -0.00003   1.88514
   A28        1.88804   0.00001  -0.00005   0.00013   0.00008   1.88811
   A29        1.86481   0.00001   0.00007  -0.00007   0.00000   1.86481
   A30        1.96460   0.00002   0.00000   0.00013   0.00013   1.96473
   A31        1.91771  -0.00001   0.00012  -0.00005   0.00007   1.91778
   A32        1.91083  -0.00001  -0.00004  -0.00004  -0.00008   1.91075
   A33        1.88835   0.00000   0.00008   0.00001   0.00009   1.88843
   A34        1.92295   0.00000  -0.00006  -0.00003  -0.00009   1.92286
   A35        1.85617   0.00000  -0.00011  -0.00002  -0.00013   1.85604
   A36        2.31006   0.00004   0.00020   0.00006   0.00026   2.31032
   A37        2.13835  -0.00003  -0.00018  -0.00002  -0.00020   2.13815
   A38        1.83470  -0.00001  -0.00002  -0.00004  -0.00006   1.83464
   A39        1.90760   0.00002  -0.00003   0.00008   0.00005   1.90765
   A40        2.25635  -0.00002  -0.00008  -0.00014  -0.00022   2.25613
   A41        2.11906   0.00001   0.00011   0.00005   0.00016   2.11922
   A42        1.90108   0.00000   0.00005  -0.00003   0.00001   1.90110
   A43        2.18738  -0.00001  -0.00005  -0.00007  -0.00012   2.18726
   A44        2.19442   0.00002   0.00000   0.00009   0.00009   2.19451
   A45        1.91433   0.00003   0.00001   0.00007   0.00007   1.91440
   A46        2.16736   0.00000  -0.00003  -0.00001  -0.00003   2.16733
   A47        2.20148  -0.00002   0.00002  -0.00006  -0.00004   2.20144
   A48        1.86705  -0.00003   0.00000  -0.00008  -0.00008   1.86697
   A49        2.21416  -0.00001  -0.00017  -0.00034  -0.00052   2.21364
   A50        2.19612   0.00004   0.00012   0.00046   0.00057   2.19670
   A51        1.94741   0.00000   0.00001  -0.00002   0.00000   1.94741
   A52        1.93434   0.00000  -0.00001  -0.00003  -0.00003   1.93431
   A53        1.92221   0.00001   0.00002   0.00003   0.00005   1.92226
   A54        1.88830  -0.00001  -0.00001  -0.00002  -0.00004   1.88826
   A55        1.88283   0.00000  -0.00001   0.00004   0.00003   1.88286
   A56        1.88683   0.00000  -0.00001   0.00000  -0.00001   1.88683
   A57        1.96236  -0.00001  -0.00001   0.00002   0.00001   1.96237
   A58        1.90833   0.00000   0.00001  -0.00001   0.00001   1.90834
   A59        1.91205   0.00001   0.00000  -0.00001  -0.00001   1.91204
   A60        1.89623   0.00001   0.00012   0.00006   0.00018   1.89641
   A61        1.92448   0.00000  -0.00003  -0.00002  -0.00006   1.92443
   A62        1.85729  -0.00001  -0.00010  -0.00005  -0.00015   1.85714
   A63        2.30235   0.00004   0.00004   0.00009   0.00014   2.30249
   A64        2.14988  -0.00004  -0.00011  -0.00007  -0.00019   2.14969
   A65        1.82733   0.00000  -0.00001   0.00001   0.00000   1.82733
   A66        1.91512   0.00002   0.00002   0.00001   0.00003   1.91515
   A67        2.24605   0.00000  -0.00004   0.00003  -0.00001   2.24604
   A68        2.12186  -0.00002   0.00001  -0.00004  -0.00003   2.12183
   A69        1.90477  -0.00002  -0.00002  -0.00004  -0.00005   1.90472
   A70        2.18908  -0.00001   0.00001  -0.00004  -0.00003   2.18905
   A71        2.18922   0.00002   0.00000   0.00008   0.00007   2.18930
   A72        1.91410   0.00002   0.00000   0.00004   0.00004   1.91414
   A73        2.17244  -0.00001   0.00001  -0.00003  -0.00002   2.17242
   A74        2.19654  -0.00001  -0.00001  -0.00001  -0.00002   2.19652
   A75        1.86329  -0.00002   0.00001  -0.00003  -0.00001   1.86328
   A76        2.17611   0.00000   0.00053   0.00022   0.00076   2.17686
   A77        2.16816   0.00004  -0.00039   0.00025  -0.00014   2.16801
   A78        2.00151   0.00012  -0.00044   0.00066   0.00023   2.00174
   A79        2.22765  -0.00004   0.00004   0.00014   0.00020   2.22785
   A80        1.96997  -0.00008   0.00065   0.00019   0.00084   1.97080
   A81        1.07678  -0.00007   0.00042  -0.00161  -0.00120   1.07557
   A82        3.00315   0.00013   0.00050   0.00023   0.00072   3.00388
   A83        1.88494   0.00003  -0.00010   0.00011   0.00001   1.88495
   A84        1.88114  -0.00001  -0.00005  -0.00004  -0.00009   1.88105
   A85        1.95401  -0.00004  -0.00024  -0.00002  -0.00026   1.95375
   A86        1.87511  -0.00002  -0.00002  -0.00004  -0.00005   1.87505
   A87        1.94136   0.00000   0.00023   0.00000   0.00022   1.94158
   A88        1.92437   0.00004   0.00018  -0.00001   0.00017   1.92454
   A89        1.91672  -0.00002   0.00000  -0.00003  -0.00003   1.91669
   A90        1.91473   0.00000   0.00025   0.00006   0.00031   1.91504
   A91        1.98955   0.00004  -0.00011  -0.00003  -0.00015   1.98940
   A92        1.86721   0.00000  -0.00009  -0.00001  -0.00010   1.86711
   A93        1.87772   0.00000   0.00016  -0.00001   0.00015   1.87786
   A94        1.89367  -0.00002  -0.00021   0.00003  -0.00018   1.89349
   A95        1.91688   0.00003   0.00010  -0.00003   0.00007   1.91695
   A96        1.91303  -0.00003   0.00005  -0.00001   0.00004   1.91307
   A97        1.92067   0.00000  -0.00042   0.00002  -0.00040   1.92027
   A98        1.88838   0.00000  -0.00003   0.00008   0.00005   1.88843
   A99        1.92657  -0.00001   0.00013  -0.00002   0.00011   1.92669
   A100       1.89788   0.00001   0.00017  -0.00004   0.00014   1.89801
   A101       2.07178  -0.00010  -0.00015  -0.00007  -0.00021   2.07156
   A102       2.07271  -0.00004  -0.00022   0.00003  -0.00019   2.07252
   A103       2.13674   0.00015   0.00037   0.00003   0.00040   2.13714
   A104       2.57673   0.00009  -0.00176  -0.00084  -0.00261   2.57412
   A105       2.15236  -0.00001   0.00043   0.00000   0.00043   2.15279
   A106       2.07955   0.00001  -0.00035   0.00009  -0.00026   2.07929
   A107       2.02815   0.00001  -0.00035   0.00008  -0.00028   2.02787
   A108       1.72112  -0.00004   0.00054   0.00007   0.00061   1.72173
   A109       1.86600   0.00000   0.00022   0.00043   0.00065   1.86665
   A110       1.83960  -0.00003  -0.00012  -0.00071  -0.00083   1.83877
   A111       2.01547   0.00005  -0.00050   0.00007  -0.00042   2.01504
   A112       1.86702  -0.00002  -0.00009   0.00006  -0.00003   1.86699
   A113       2.10656   0.00001   0.00009   0.00002   0.00010   2.10666
    D1       -0.95154   0.00001  -0.00087   0.00086   0.00000  -0.95155
    D2        1.15159   0.00000  -0.00087   0.00084  -0.00003   1.15156
    D3       -3.09100   0.00001  -0.00095   0.00084  -0.00012  -3.09112
    D4       -3.04641   0.00001  -0.00092   0.00088  -0.00004  -3.04645
    D5       -0.94327   0.00000  -0.00092   0.00086  -0.00007  -0.94334
    D6        1.09732   0.00001  -0.00101   0.00086  -0.00015   1.09717
    D7        1.14713   0.00001  -0.00084   0.00089   0.00005   1.14718
    D8       -3.03292   0.00000  -0.00084   0.00086   0.00002  -3.03290
    D9       -0.99233   0.00001  -0.00092   0.00086  -0.00006  -0.99239
   D10       -1.02119   0.00000   0.00044   0.00052   0.00096  -1.02023
   D11        1.07724   0.00000   0.00015   0.00046   0.00062   1.07786
   D12       -3.12492   0.00000   0.00028   0.00052   0.00079  -3.12413
   D13        3.13903   0.00001   0.00040   0.00052   0.00092   3.13994
   D14       -1.04572   0.00001   0.00011   0.00046   0.00057  -1.04515
   D15        1.03530   0.00001   0.00023   0.00052   0.00075   1.03605
   D16        1.12690  -0.00001   0.00044   0.00054   0.00098   1.12789
   D17       -3.05785  -0.00001   0.00016   0.00048   0.00064  -3.05721
   D18       -0.97682  -0.00001   0.00028   0.00054   0.00082  -0.97601
   D19       -1.25482  -0.00004  -0.00198  -0.00225  -0.00424  -1.25905
   D20        1.85332  -0.00003  -0.00243  -0.00215  -0.00458   1.84874
   D21        2.90830  -0.00001  -0.00160  -0.00215  -0.00375   2.90455
   D22       -0.26675   0.00000  -0.00205  -0.00204  -0.00409  -0.27084
   D23        0.85200  -0.00001  -0.00180  -0.00234  -0.00414   0.84786
   D24       -2.32305  -0.00001  -0.00225  -0.00223  -0.00448  -2.32753
   D25        3.14091   0.00002  -0.00100  -0.00036  -0.00137   3.13954
   D26        0.03306   0.00001  -0.00055  -0.00047  -0.00102   0.03204
   D27        2.97701  -0.00007   0.00049   0.00021   0.00070   2.97771
   D28       -0.20031  -0.00006   0.00001   0.00032   0.00032  -0.19998
   D29       -1.53596   0.00004   0.01101   0.00173   0.01275  -1.52321
   D30        1.03685   0.00005   0.00070   0.00096   0.00166   1.03851
   D31       -0.99913   0.00001   0.00044   0.00141   0.00185  -0.99727
   D32        1.10658   0.00001   0.00063   0.00147   0.00209   1.10867
   D33        3.13903   0.00001   0.00054   0.00139   0.00193   3.14096
   D34       -3.09006   0.00001   0.00040   0.00146   0.00186  -3.08821
   D35       -0.98436   0.00002   0.00059   0.00151   0.00210  -0.98226
   D36        1.04809   0.00001   0.00050   0.00144   0.00194   1.05003
   D37        1.11752   0.00002   0.00037   0.00158   0.00195   1.11947
   D38       -3.05996   0.00002   0.00056   0.00164   0.00219  -3.05776
   D39       -1.02751   0.00002   0.00047   0.00156   0.00203  -1.02547
   D40        2.28136   0.00001   0.00086   0.00155   0.00241   2.28376
   D41       -0.84544   0.00001   0.00072   0.00154   0.00226  -0.84318
   D42        0.15888   0.00001   0.00065   0.00153   0.00218   0.16105
   D43       -2.96792   0.00001   0.00051   0.00152   0.00203  -2.96589
   D44       -1.86361   0.00001   0.00077   0.00156   0.00233  -1.86128
   D45        1.29278   0.00001   0.00063   0.00155   0.00219   1.29497
   D46       -3.13149   0.00000  -0.00005  -0.00033  -0.00038  -3.13187
   D47       -0.01011  -0.00001  -0.00032  -0.00057  -0.00089  -0.01100
   D48       -0.00282  -0.00001   0.00007  -0.00032  -0.00025  -0.00307
   D49        3.11856  -0.00001  -0.00020  -0.00056  -0.00076   3.11780
   D50        3.13044  -0.00001  -0.00002  -0.00003  -0.00005   3.13039
   D51        0.01433   0.00001   0.00003   0.00048   0.00051   0.01483
   D52        0.00017  -0.00001  -0.00012  -0.00004  -0.00016   0.00001
   D53       -3.11594   0.00001  -0.00008   0.00047   0.00039  -3.11555
   D54        0.00448   0.00002   0.00001   0.00057   0.00059   0.00507
   D55       -3.02582   0.00000   0.00051   0.00022   0.00073  -3.02509
   D56       -3.11878   0.00002   0.00026   0.00080   0.00105  -3.11772
   D57        0.13411   0.00000   0.00076   0.00044   0.00120   0.13531
   D58        0.00267   0.00002   0.00014   0.00041   0.00055   0.00321
   D59        3.13903   0.00001   0.00025   0.00030   0.00055   3.13957
   D60        3.11865   0.00000   0.00009  -0.00011  -0.00002   3.11864
   D61       -0.02817  -0.00001   0.00020  -0.00021  -0.00002  -0.02819
   D62       -0.00434  -0.00003  -0.00009  -0.00060  -0.00069  -0.00503
   D63        3.02743  -0.00001  -0.00061  -0.00031  -0.00092   3.02651
   D64       -3.14058  -0.00002  -0.00020  -0.00049  -0.00069  -3.14127
   D65       -0.10881   0.00000  -0.00072  -0.00020  -0.00092  -0.10973
   D66        2.25774   0.00004  -0.00353  -0.00187  -0.00540   2.25234
   D67        0.16242   0.00000  -0.00331  -0.00213  -0.00543   0.15699
   D68       -2.09926   0.00000  -0.00347  -0.00197  -0.00544  -2.10470
   D69       -0.75246   0.00003  -0.00293  -0.00224  -0.00517  -0.75763
   D70       -2.84777  -0.00001  -0.00271  -0.00250  -0.00521  -2.85298
   D71        1.17373  -0.00001  -0.00287  -0.00234  -0.00521   1.16852
   D72       -1.04896   0.00001   0.00001   0.00038   0.00040  -1.04856
   D73        3.12651   0.00000  -0.00014   0.00029   0.00015   3.12666
   D74        1.09738   0.00001  -0.00003   0.00036   0.00033   1.09770
   D75        1.05664   0.00000   0.00000   0.00032   0.00032   1.05696
   D76       -1.05108   0.00000  -0.00016   0.00023   0.00008  -1.05101
   D77       -3.08022   0.00000  -0.00005   0.00030   0.00025  -3.07996
   D78       -3.13945   0.00000   0.00000   0.00033   0.00033  -3.13913
   D79        1.03601   0.00000  -0.00016   0.00024   0.00008   1.03609
   D80       -0.99312   0.00000  -0.00005   0.00030   0.00026  -0.99286
   D81       -1.64678   0.00001   0.00269   0.00125   0.00394  -1.64284
   D82        1.38875   0.00001   0.00147   0.00168   0.00315   1.39190
   D83        0.46788   0.00001   0.00279   0.00130   0.00408   0.47196
   D84       -2.77978   0.00001   0.00157   0.00173   0.00329  -2.77649
   D85        2.49707   0.00001   0.00272   0.00126   0.00398   2.50105
   D86       -0.75059   0.00001   0.00150   0.00169   0.00319  -0.74740
   D87        3.03342  -0.00001  -0.00065  -0.00045  -0.00109   3.03233
   D88       -0.12718  -0.00002  -0.00161  -0.00023  -0.00184  -0.12902
   D89       -0.01644  -0.00001   0.00041  -0.00082  -0.00040  -0.01684
   D90        3.10614  -0.00002  -0.00055  -0.00060  -0.00114   3.10500
   D91       -3.05031   0.00000   0.00056   0.00046   0.00102  -3.04929
   D92        0.10653   0.00002   0.00099   0.00058   0.00157   0.10810
   D93        0.00974   0.00001  -0.00037   0.00079   0.00043   0.01017
   D94       -3.11660   0.00002   0.00006   0.00091   0.00097  -3.11563
   D95        0.01731   0.00001  -0.00031   0.00054   0.00023   0.01755
   D96       -2.72851  -0.00004  -0.00057  -0.00062  -0.00119  -2.72970
   D97       -3.10686   0.00002   0.00057   0.00034   0.00091  -3.10595
   D98        0.43050  -0.00004   0.00031  -0.00082  -0.00051   0.42999
   D99        0.00074   0.00000   0.00019  -0.00049  -0.00030   0.00044
   D100       3.12722  -0.00001   0.00045  -0.00042   0.00003   3.12725
   D101       3.12708  -0.00002  -0.00024  -0.00061  -0.00085   3.12623
   D102      -0.02963  -0.00002   0.00002  -0.00054  -0.00052  -0.03014
   D103      -0.01086  -0.00001   0.00007  -0.00003   0.00004  -0.01082
   D104       2.73723   0.00004   0.00059   0.00113   0.00172   2.73895
   D105      -3.13709   0.00000  -0.00019  -0.00010  -0.00029  -3.13738
   D106      -0.38899   0.00004   0.00033   0.00105   0.00138  -0.38761
   D107       1.21090   0.00000  -0.00139  -0.00075  -0.00214   1.20876
   D108      -3.09201   0.00000  -0.00101  -0.00017  -0.00118  -3.09319
   D109      -0.69309   0.00005  -0.00145  -0.00002  -0.00147  -0.69456
   D110      -1.46788  -0.00005  -0.00184  -0.00205  -0.00389  -1.47177
   D111       0.51239  -0.00005  -0.00145  -0.00148  -0.00293   0.50946
   D112       2.91132   0.00000  -0.00189  -0.00133  -0.00322   2.90810
   D113      -0.80013  -0.00005  -0.00091  -0.00080  -0.00171  -0.80184
   D114       1.87777  -0.00004  -0.00004   0.00185   0.00181   1.87957
   D115       2.91781   0.00003  -0.01011   0.00083  -0.00928   2.90852
   D116       0.17078   0.00002  -0.01074  -0.00139  -0.01213   0.15866
   D117       2.83556   0.00004   0.00219  -0.00100   0.00119   2.83675
   D118       0.94084   0.00006   0.00164  -0.00138   0.00026   0.94109
   D119      -1.34936   0.00001   0.00228  -0.00158   0.00070  -1.34866
   D120      -0.76284   0.00008   0.00280   0.00172   0.00452  -0.75832
   D121      -2.65756   0.00011   0.00226   0.00134   0.00359  -2.65397
   D122       1.33543   0.00006   0.00289   0.00114   0.00403   1.33946
   D123       3.07465  -0.00002   0.00025  -0.00043  -0.00018   3.07447
   D124       1.02711  -0.00001   0.00021  -0.00043  -0.00022   1.02689
   D125      -1.10031   0.00000   0.00037  -0.00049  -0.00012  -1.10042
   D126      -1.09783   0.00000   0.00011  -0.00031  -0.00020  -1.09803
   D127       3.13781   0.00000   0.00008  -0.00031  -0.00024   3.13758
   D128       1.01040   0.00001   0.00024  -0.00037  -0.00013   1.01026
   D129       0.98052   0.00000   0.00035  -0.00037  -0.00002   0.98051
   D130      -1.06702   0.00001   0.00032  -0.00037  -0.00006  -1.06707
   D131       3.08875   0.00001   0.00048  -0.00043   0.00005   3.08880
   D132      -1.11553   0.00000  -0.00042  -0.00020  -0.00062  -1.11615
   D133       3.09522   0.00000  -0.00048  -0.00026  -0.00074   3.09448
   D134       1.00884   0.00000  -0.00046  -0.00023  -0.00069   1.00814
   D135       1.01432   0.00000  -0.00038  -0.00026  -0.00065   1.01367
   D136      -1.05811  -0.00001  -0.00044  -0.00033  -0.00077  -1.05888
   D137       3.13868   0.00000  -0.00042  -0.00029  -0.00072   3.13797
   D138       3.02866  -0.00001  -0.00052  -0.00027  -0.00078   3.02788
   D139       0.95623  -0.00001  -0.00057  -0.00034  -0.00091   0.95533
   D140      -1.13015  -0.00001  -0.00055  -0.00030  -0.00085  -1.13101
   D141       1.26197  -0.00003  -0.00125  -0.00011  -0.00136   1.26061
   D142      -1.81410  -0.00007  -0.00128  -0.00005  -0.00133  -1.81544
   D143      -2.90263   0.00000  -0.00131  -0.00014  -0.00146  -2.90408
   D144       0.30448  -0.00005  -0.00135  -0.00008  -0.00143   0.30305
   D145      -0.83362   0.00000  -0.00117  -0.00008  -0.00125  -0.83487
   D146       2.37349  -0.00004  -0.00120  -0.00002  -0.00122   2.37227
   D147      -2.89073   0.00006  -0.00044  -0.00025  -0.00069  -2.89142
   D148       0.18281   0.00010  -0.00043  -0.00031  -0.00074   0.18207
   D149       2.84376   0.00006  -0.00124   0.00022  -0.00102   2.84274
   D150      -0.05951   0.00000   0.00022  -0.00063  -0.00041  -0.05992
   D151      -0.22975   0.00003  -0.00125   0.00028  -0.00097  -0.23072
   D152      -3.13302  -0.00003   0.00020  -0.00056  -0.00036  -3.13338
   D153       1.72859   0.00016   0.00008  -0.00032  -0.00024   1.72835
   D154      -2.73476   0.00010   0.00060  -0.00049   0.00011  -2.73465
   D155      -0.38262   0.00017  -0.00017  -0.00030  -0.00047  -0.38310
         Item               Value     Threshold  Converged?
 Maximum Force            0.000241     0.000450     YES
 RMS     Force            0.000040     0.000300     YES
 Maximum Displacement     0.023014     0.001800     NO 
 RMS     Displacement     0.004831     0.001200     NO 
 Predicted change in Energy=-1.738473D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.167254    0.762804    1.010164
      2          6           0       -4.599005    1.425194   -0.318232
      3          6           0       -4.727867    0.436382   -1.513463
      4          6           0       -3.431162   -0.299696   -1.800822
      5          8           0       -2.459278    0.430919   -2.355155
      6          8           0       -3.276157   -1.520464   -1.495682
      7          6           0       -1.290421    5.016169    1.786403
      8          6           0       -0.842336    4.574711    0.373459
      9          6           0       -0.253025    3.194083    0.361002
     10          6           0       -0.488026    2.086287   -0.435797
     11          7           0        0.726883    2.783616    1.279005
     12          6           0        1.052891    1.479794    1.026387
     13          7           0        0.334370    1.027248   -0.013423
     14          6           0        6.019513    1.189676    1.219911
     15          6           0        5.957109   -0.251346    0.636980
     16          6           0        4.735699   -0.474953   -0.211003
     17          6           0        3.485641   -0.996120    0.084657
     18          7           0        4.634566   -0.039979   -1.541892
     19          6           0        3.367411   -0.286823   -1.999823
     20          7           0        2.640081   -0.861238   -1.029056
     21          1           0       -4.835304   -0.066772    1.275456
     22          1           0       -4.188611    1.491489    1.830886
     23          1           0       -3.146685    0.367148    0.936523
     24          1           0       -5.575893    1.909501   -0.185418
     25          1           0       -3.886301    2.216814   -0.587445
     26          1           0       -5.497728   -0.311983   -1.298545
     27          1           0       -5.018940    0.997064   -2.409780
     28          1           0       -2.015391    4.311782    2.211124
     29          1           0       -1.762889    6.003851    1.743389
     30          1           0       -0.443717    5.098155    2.482356
     31          1           0       -1.698328    4.587440   -0.309670
     32          1           0       -0.117737    5.299985   -0.024790
     33          1           0       -1.184032    1.967244   -1.252533
     34          1           0        1.109318    3.355349    2.021322
     35          1           0        1.783122    0.919244    1.585879
     36          1           0        6.043315    1.945836    0.425109
     37          1           0        5.150006    1.390403    1.857494
     38          1           0        6.923130    1.311951    1.827832
     39          1           0        5.950263   -0.975427    1.459280
     40          1           0        6.866671   -0.451990    0.054408
     41          1           0        3.148646   -1.463751    0.996055
     42          1           0        5.383566    0.376312   -2.082043
     43          1           0        3.016572   -0.038172   -2.988802
     44          8           0       -0.335851   -0.703052   -2.645276
     45          1           0       -0.227620   -1.288981   -3.413346
     46          1           0       -1.484280   -0.120790   -2.569366
     47          6           0       -2.364996   -1.739740    3.238698
     48          1           0       -2.488147   -1.197758    2.296368
     49          1           0       -3.186322   -2.464708    3.323263
     50          1           0       -2.477922   -1.018241    4.057241
     51          6           0       -0.989093   -2.439157    3.327297
     52          1           0       -0.875257   -2.913315    4.310828
     53          1           0       -0.187506   -1.693399    3.235983
     54          6           0       -0.766404   -3.539891    2.244568
     55          1           0       -1.485517   -4.355433    2.389562
     56          1           0        0.243745   -3.952928    2.342383
     57          6           0       -0.916838   -2.942915    0.858526
     58          8           0        0.010777   -2.160706    0.416309
     59          7           0       -2.039257   -3.185181    0.171954
     60          1           0       -2.338270   -2.623973   -0.652530
     61          1           0       -2.737565   -3.802208    0.569962
     62         30           0        0.565271   -0.814044   -0.940653
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1727338      0.1077923      0.0917666
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2959.8963601308 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19697 LenP2D=   74094.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.66D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000168    0.000146   -0.000241 Ang=  -0.04 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48717467     A.U. after    9 cycles
            NFock=  9  Conv=0.42D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19697 LenP2D=   74094.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000005663   -0.000018827    0.000037202
      3        6           0.000020329    0.000038407    0.000005336
      4        6          -0.000210721   -0.000184057    0.000106843
      5        8           0.000159580    0.000152509   -0.000115265
      6        8           0.000071655    0.000112626    0.000047037
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000002885    0.000021059    0.000007880
      9        6          -0.000045102   -0.000015815   -0.000026210
     10        6           0.000031871    0.000031456   -0.000000836
     11        7           0.000030875    0.000021452    0.000027920
     12        6           0.000011363   -0.000012579   -0.000023295
     13        7           0.000022205   -0.000016490    0.000082417
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000000526    0.000011229   -0.000007700
     16        6           0.000018655   -0.000045606    0.000042910
     17        6           0.000015874   -0.000017862   -0.000005651
     18        7          -0.000038524    0.000077576   -0.000021144
     19        6           0.000076651   -0.000129365   -0.000056860
     20        7          -0.000028660    0.000195018    0.000063552
     21        1           0.000007096   -0.000003432   -0.000013722
     22        1          -0.000016363    0.000005624    0.000001640
     23        1           0.000011082    0.000002854   -0.000002024
     24        1           0.000003490    0.000001702    0.000011053
     25        1           0.000001419   -0.000023512   -0.000001504
     26        1          -0.000011048    0.000006633   -0.000003907
     27        1           0.000006264   -0.000005695   -0.000004607
     28        1           0.000033063    0.000021958   -0.000010030
     29        1          -0.000012291   -0.000002154   -0.000005786
     30        1          -0.000009838    0.000017333   -0.000032643
     31        1          -0.000000578    0.000006987    0.000018096
     32        1           0.000000784   -0.000015741    0.000005572
     33        1          -0.000003368    0.000003464    0.000013943
     34        1          -0.000027345   -0.000002181    0.000005290
     35        1          -0.000010901    0.000002407   -0.000013473
     36        1          -0.000005684    0.000007818   -0.000011026
     37        1           0.000002834    0.000002500   -0.000001325
     38        1          -0.000003260   -0.000002264   -0.000003158
     39        1           0.000004772   -0.000005231    0.000005469
     40        1           0.000005092   -0.000001821   -0.000008191
     41        1          -0.000020558    0.000026125    0.000016698
     42        1           0.000022879   -0.000017361   -0.000000696
     43        1          -0.000017508    0.000046233    0.000001034
     44        8           0.000003358    0.000053537   -0.000080315
     45        1           0.000085151   -0.000084213   -0.000025503
     46        1          -0.000093581   -0.000007207    0.000166160
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000013320   -0.000004760    0.000052320
     49        1           0.000100177    0.000056615    0.000019689
     50        1          -0.000000217   -0.000035836   -0.000041696
     51        6           0.000033259    0.000033564    0.000031502
     52        1          -0.000004773    0.000033003   -0.000073710
     53        1          -0.000103498   -0.000067811    0.000002224
     54        6           0.000019726   -0.000035727   -0.000008219
     55        1           0.000019076    0.000035858   -0.000005476
     56        1          -0.000044317    0.000021518   -0.000013490
     57        6          -0.000140643   -0.000286355    0.000072105
     58        8           0.000161030    0.000535542    0.000038085
     59        7          -0.000189509   -0.000031045   -0.000141193
     60        1           0.000079231   -0.000098284    0.000078416
     61        1           0.000000659   -0.000001235   -0.000011745
     62       30           0.000007346   -0.000326122   -0.000170297
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000535542 RMS     0.000074499

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000387731 RMS     0.000041350
 Search for a local minimum.
 Step number  87 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   79   80   81   82   83
                                                     84   85   86   87
 DE= -1.76D-06 DEPred=-1.74D-06 R= 1.01D+00
 TightC=F SS=  1.41D+00  RLast= 3.18D-02 DXNew= 1.8981D+00 9.5418D-02
 Trust test= 1.01D+00 RLast= 3.18D-02 DXMaxT set to 1.13D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0  0 -1  0  0  0  0  0
 ITU=  0 -1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00048   0.00136   0.00159   0.00246   0.00256
     Eigenvalues ---    0.00270   0.00303   0.00348   0.00352   0.00395
     Eigenvalues ---    0.00572   0.00774   0.00789   0.01155   0.01194
     Eigenvalues ---    0.01424   0.01672   0.01860   0.02141   0.02191
     Eigenvalues ---    0.02267   0.02336   0.02389   0.02420   0.02484
     Eigenvalues ---    0.02570   0.02741   0.02752   0.02822   0.03152
     Eigenvalues ---    0.03260   0.03350   0.03420   0.03736   0.03881
     Eigenvalues ---    0.03978   0.03997   0.04206   0.04424   0.04575
     Eigenvalues ---    0.04691   0.04752   0.04826   0.05046   0.05263
     Eigenvalues ---    0.05320   0.05361   0.05387   0.05457   0.05459
     Eigenvalues ---    0.05515   0.05560   0.05574   0.05610   0.05646
     Eigenvalues ---    0.05851   0.06795   0.07457   0.08043   0.08573
     Eigenvalues ---    0.08669   0.08910   0.09136   0.09427   0.09556
     Eigenvalues ---    0.10056   0.10479   0.11658   0.11773   0.12425
     Eigenvalues ---    0.12459   0.12871   0.12925   0.13315   0.13597
     Eigenvalues ---    0.13994   0.14627   0.15360   0.15626   0.15799
     Eigenvalues ---    0.15899   0.15942   0.15983   0.15994   0.15999
     Eigenvalues ---    0.16005   0.16008   0.16020   0.16044   0.16051
     Eigenvalues ---    0.16061   0.16083   0.16115   0.16162   0.16501
     Eigenvalues ---    0.16572   0.16944   0.17773   0.18328   0.19213
     Eigenvalues ---    0.19812   0.20966   0.21429   0.21797   0.22680
     Eigenvalues ---    0.22743   0.22911   0.23435   0.23699   0.23952
     Eigenvalues ---    0.24390   0.24648   0.25055   0.26522   0.27540
     Eigenvalues ---    0.28293   0.28486   0.29133   0.29412   0.29933
     Eigenvalues ---    0.30214   0.30870   0.32260   0.32552   0.33689
     Eigenvalues ---    0.34101   0.36736   0.36853   0.36999   0.37023
     Eigenvalues ---    0.37156   0.37170   0.37206   0.37212   0.37219
     Eigenvalues ---    0.37222   0.37228   0.37232   0.37234   0.37238
     Eigenvalues ---    0.37240   0.37257   0.37258   0.37269   0.37271
     Eigenvalues ---    0.37280   0.37312   0.37364   0.37438   0.37630
     Eigenvalues ---    0.37797   0.38058   0.38685   0.40015   0.42423
     Eigenvalues ---    0.43387   0.43869   0.45863   0.47334   0.47490
     Eigenvalues ---    0.47709   0.47794   0.49348   0.50502   0.51117
     Eigenvalues ---    0.56818   0.58376   0.59851   0.60042   0.61331
     Eigenvalues ---    0.66219   0.69748   1.01961   3.909541000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    87   86   85   84   83
 RFO step:  Lambda=-7.33875914D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.57925   -0.20830   -0.68895    0.32033   -0.00233
 Iteration  1 RMS(Cart)=  0.00375271 RMS(Int)=  0.00000443
 Iteration  2 RMS(Cart)=  0.00000772 RMS(Int)=  0.00000132
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000132
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438   0.00002   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00000   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00007   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383   0.00001   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00003   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691  -0.00003   0.00000   0.00000   0.00000   3.25691
   X14       10.67115   0.00001   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00004   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560  -0.00001   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00001   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00002   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752  -0.00001   0.00000   0.00000   0.00000   6.28752
    R1        2.92133  -0.00008  -0.00004  -0.00001  -0.00005   2.92128
    R2        2.07428  -0.00001  -0.00004  -0.00002  -0.00006   2.07422
    R3        2.07442   0.00001   0.00001   0.00001   0.00002   2.07444
    R4        2.07313   0.00001  -0.00005   0.00002  -0.00003   2.07310
    R5        2.94150  -0.00005   0.00009   0.00003   0.00012   2.94162
    R6        2.07569   0.00000  -0.00002   0.00002   0.00000   2.07569
    R7        2.07619  -0.00001  -0.00003   0.00000  -0.00002   2.07617
    R8        2.86954   0.00000  -0.00014  -0.00001  -0.00015   2.86939
    R9        2.06916   0.00000   0.00001   0.00002   0.00002   2.06919
   R10        2.07222   0.00000  -0.00005  -0.00002  -0.00008   2.07215
   R11        2.52520   0.00016   0.00058   0.00017   0.00075   2.52595
   R12        2.39586  -0.00009  -0.00013  -0.00016  -0.00029   2.39557
   R13        2.15536   0.00000  -0.00142  -0.00081  -0.00223   2.15313
   R14        6.81995   0.00004  -0.00118   0.00450   0.00332   6.82326
   R15        2.92272  -0.00002  -0.00002  -0.00001  -0.00004   2.92268
   R16        2.07193  -0.00004   0.00001  -0.00003  -0.00002   2.07191
   R17        2.07060   0.00000  -0.00004   0.00003  -0.00002   2.07059
   R18        2.07696  -0.00003  -0.00003   0.00002  -0.00002   2.07695
   R19        2.83684   0.00002   0.00008  -0.00007   0.00001   2.83685
   R20        2.06970  -0.00001   0.00000   0.00001   0.00001   2.06971
   R21        2.07841  -0.00001   0.00002   0.00000   0.00002   2.07844
   R22        2.61666  -0.00001  -0.00003  -0.00004  -0.00007   2.61659
   R23        2.65332   0.00002   0.00012   0.00003   0.00015   2.65347
   R24        2.65659   0.00002   0.00010   0.00000   0.00011   2.65670
   R25        2.04025  -0.00001  -0.00005   0.00002  -0.00003   2.04022
   R26        2.58420   0.00003  -0.00006   0.00001  -0.00004   2.58415
   R27        1.91243  -0.00001  -0.00001   0.00000  -0.00001   1.91242
   R28        2.53694  -0.00001  -0.00001  -0.00001  -0.00002   2.53692
   R29        2.03572  -0.00002   0.00000  -0.00001  -0.00001   2.03571
   R30        3.92018   0.00006   0.00043   0.00008   0.00052   3.92070
   R31        2.93987  -0.00003  -0.00014  -0.00002  -0.00016   2.93971
   R32        2.07359   0.00001  -0.00002   0.00003   0.00001   2.07359
   R33        2.07254   0.00000   0.00001  -0.00004  -0.00002   2.07252
   R34        2.07099   0.00000  -0.00003   0.00007   0.00004   2.07103
   R35        2.84146  -0.00002   0.00004  -0.00005  -0.00001   2.84145
   R36        2.07054   0.00001   0.00002   0.00001   0.00002   2.07056
   R37        2.07608   0.00001   0.00004   0.00000   0.00003   2.07611
   R38        2.61962  -0.00001  -0.00001  -0.00006  -0.00007   2.61956
   R39        2.65282   0.00003   0.00009   0.00003   0.00013   2.65295
   R40        2.65473   0.00001   0.00001  -0.00004  -0.00003   2.65469
   R41        2.03783   0.00001  -0.00001   0.00000   0.00000   2.03783
   R42        2.58852   0.00000   0.00002   0.00002   0.00004   2.58856
   R43        1.91419   0.00001   0.00000   0.00001   0.00001   1.91420
   R44        2.53628   0.00005  -0.00004   0.00001  -0.00003   2.53626
   R45        2.03792   0.00001   0.00000   0.00000   0.00000   2.03793
   R46        3.92539   0.00002   0.00062  -0.00009   0.00053   3.92592
   R47        1.83698   0.00004   0.00016  -0.00003   0.00013   1.83711
   R48        2.43744   0.00007   0.00162   0.00166   0.00328   2.44072
   R49        3.64971  -0.00006  -0.00030  -0.00019  -0.00048   3.64922
   R50        2.06741  -0.00005   0.00002  -0.00002   0.00000   2.06741
   R51        2.07638  -0.00011  -0.00009   0.00010   0.00001   2.07639
   R52        2.07296  -0.00005  -0.00005   0.00000  -0.00005   2.07291
   R53        2.92153  -0.00010  -0.00001  -0.00010  -0.00011   2.92143
   R54        2.07450  -0.00008   0.00002  -0.00002   0.00001   2.07451
   R55        2.07615  -0.00012  -0.00004   0.00000  -0.00004   2.07611
   R56        2.94792   0.00000   0.00007   0.00000   0.00007   2.94799
   R57        2.07290  -0.00004  -0.00008   0.00000  -0.00008   2.07282
   R58        2.07058  -0.00005  -0.00006   0.00001  -0.00005   2.07053
   R59        2.86599  -0.00003   0.00008  -0.00006   0.00001   2.86600
   R60        2.44051   0.00039  -0.00005   0.00010   0.00005   2.44056
   R61        2.52821   0.00015  -0.00009   0.00013   0.00004   2.52825
   R62        3.76160  -0.00006  -0.00015   0.00009  -0.00006   3.76154
   R63        1.96762  -0.00013  -0.00002  -0.00015  -0.00017   1.96745
   R64        1.91485   0.00000  -0.00001  -0.00001  -0.00002   1.91483
    A1        1.94071  -0.00001   0.00004  -0.00003   0.00000   1.94072
    A2        1.93114   0.00000  -0.00007  -0.00002  -0.00009   1.93105
    A3        1.93549   0.00000  -0.00001   0.00002   0.00001   1.93550
    A4        1.88509   0.00001   0.00001   0.00005   0.00006   1.88515
    A5        1.88581   0.00001   0.00003  -0.00005  -0.00002   1.88579
    A6        1.88356   0.00001   0.00000   0.00004   0.00004   1.88360
    A7        1.99407  -0.00006   0.00007   0.00003   0.00010   1.99417
    A8        1.91072   0.00001   0.00000   0.00005   0.00005   1.91076
    A9        1.91571   0.00002  -0.00006   0.00001  -0.00006   1.91566
   A10        1.87477   0.00002  -0.00003  -0.00005  -0.00008   1.87469
   A11        1.89997   0.00002   0.00010  -0.00008   0.00002   1.89999
   A12        1.86384   0.00000  -0.00008   0.00004  -0.00004   1.86380
   A13        1.96335   0.00001  -0.00036   0.00006  -0.00030   1.96305
   A14        1.91948  -0.00003  -0.00008  -0.00013  -0.00021   1.91927
   A15        1.90160   0.00002   0.00016   0.00001   0.00017   1.90177
   A16        1.88204   0.00001   0.00010   0.00006   0.00016   1.88220
   A17        1.89636  -0.00002   0.00016  -0.00003   0.00013   1.89649
   A18        1.89997   0.00000   0.00003   0.00003   0.00006   1.90003
   A19        2.02033   0.00000  -0.00033  -0.00003  -0.00036   2.01997
   A20        2.12422   0.00006   0.00024   0.00008   0.00033   2.12455
   A21        2.13812  -0.00005   0.00008  -0.00006   0.00001   2.13813
   A22        2.02102  -0.00006  -0.00010  -0.00027  -0.00037   2.02064
   A23        1.48432   0.00009   0.00016  -0.00022  -0.00005   1.48426
   A24        1.94129   0.00001   0.00005   0.00012   0.00017   1.94146
   A25        1.92447   0.00000  -0.00002  -0.00010  -0.00012   1.92436
   A26        1.95690  -0.00001  -0.00013   0.00002  -0.00011   1.95679
   A27        1.88514   0.00000  -0.00005  -0.00001  -0.00006   1.88508
   A28        1.88811   0.00001   0.00013   0.00007   0.00020   1.88832
   A29        1.86481   0.00000   0.00001  -0.00010  -0.00009   1.86473
   A30        1.96473   0.00004   0.00013  -0.00010   0.00004   1.96476
   A31        1.91778  -0.00001   0.00001   0.00008   0.00009   1.91787
   A32        1.91075  -0.00001  -0.00009   0.00007  -0.00003   1.91072
   A33        1.88843  -0.00001   0.00008  -0.00001   0.00007   1.88850
   A34        1.92286  -0.00001  -0.00005  -0.00004  -0.00010   1.92277
   A35        1.85604   0.00001  -0.00009   0.00001  -0.00007   1.85597
   A36        2.31032   0.00000   0.00025  -0.00009   0.00016   2.31049
   A37        2.13815   0.00001  -0.00020   0.00006  -0.00014   2.13801
   A38        1.83464  -0.00001  -0.00005   0.00003  -0.00002   1.83462
   A39        1.90765   0.00002   0.00009  -0.00004   0.00004   1.90769
   A40        2.25613  -0.00002  -0.00014  -0.00006  -0.00020   2.25593
   A41        2.11922  -0.00001   0.00005   0.00010   0.00014   2.11937
   A42        1.90110  -0.00001  -0.00004   0.00000  -0.00004   1.90106
   A43        2.18726   0.00000  -0.00011  -0.00002  -0.00012   2.18713
   A44        2.19451   0.00001   0.00012   0.00002   0.00014   2.19465
   A45        1.91440   0.00001   0.00013  -0.00005   0.00008   1.91448
   A46        2.16733   0.00000   0.00000  -0.00001  -0.00001   2.16732
   A47        2.20144  -0.00001  -0.00012   0.00005  -0.00007   2.20137
   A48        1.86697  -0.00002  -0.00013   0.00006  -0.00006   1.86691
   A49        2.21364   0.00001  -0.00014  -0.00035  -0.00049   2.21315
   A50        2.19670   0.00001   0.00024   0.00025   0.00049   2.19719
   A51        1.94741   0.00000   0.00003  -0.00001   0.00002   1.94743
   A52        1.93431   0.00000  -0.00001   0.00005   0.00004   1.93435
   A53        1.92226   0.00000   0.00002   0.00001   0.00003   1.92229
   A54        1.88826   0.00000  -0.00005  -0.00003  -0.00008   1.88818
   A55        1.88286   0.00000   0.00001  -0.00002  -0.00001   1.88285
   A56        1.88683   0.00000  -0.00001   0.00000  -0.00001   1.88681
   A57        1.96237  -0.00001   0.00003  -0.00010  -0.00007   1.96231
   A58        1.90834   0.00000  -0.00004   0.00006   0.00003   1.90837
   A59        1.91204   0.00001   0.00003   0.00004   0.00006   1.91210
   A60        1.89641   0.00001   0.00014   0.00005   0.00019   1.89660
   A61        1.92443   0.00000  -0.00003  -0.00005  -0.00008   1.92435
   A62        1.85714   0.00000  -0.00014   0.00000  -0.00014   1.85700
   A63        2.30249   0.00001   0.00024  -0.00005   0.00019   2.30268
   A64        2.14969  -0.00001  -0.00028   0.00003  -0.00025   2.14944
   A65        1.82733   0.00000  -0.00001  -0.00001  -0.00003   1.82730
   A66        1.91515   0.00001   0.00001   0.00003   0.00005   1.91519
   A67        2.24604   0.00000   0.00007  -0.00003   0.00003   2.24607
   A68        2.12183  -0.00001  -0.00009   0.00000  -0.00009   2.12174
   A69        1.90472   0.00000  -0.00003   0.00001  -0.00002   1.90469
   A70        2.18905  -0.00001  -0.00008  -0.00004  -0.00012   2.18894
   A71        2.18930   0.00001   0.00009   0.00002   0.00011   2.18941
   A72        1.91414   0.00000   0.00002  -0.00003  -0.00001   1.91412
   A73        2.17242   0.00000   0.00001   0.00000   0.00001   2.17243
   A74        2.19652   0.00000  -0.00003   0.00002  -0.00001   2.19652
   A75        1.86328  -0.00001   0.00001   0.00002   0.00002   1.86330
   A76        2.17686  -0.00001   0.00060   0.00004   0.00064   2.17750
   A77        2.16801   0.00004   0.00003   0.00023   0.00026   2.16827
   A78        2.00174   0.00012   0.00009   0.00084   0.00093   2.00267
   A79        2.22785  -0.00004   0.00012   0.00016   0.00028   2.22812
   A80        1.97080  -0.00009   0.00002   0.00017   0.00019   1.97100
   A81        1.07557  -0.00009  -0.00017  -0.00234  -0.00251   1.07306
   A82        3.00388   0.00010   0.00077  -0.00017   0.00060   3.00448
   A83        1.88495   0.00003   0.00016  -0.00006   0.00010   1.88505
   A84        1.88105  -0.00001  -0.00012   0.00001  -0.00011   1.88094
   A85        1.95375   0.00000  -0.00021   0.00007  -0.00014   1.95361
   A86        1.87505   0.00000  -0.00010  -0.00006  -0.00017   1.87489
   A87        1.94158  -0.00003   0.00015  -0.00007   0.00008   1.94166
   A88        1.92454   0.00002   0.00012   0.00010   0.00022   1.92476
   A89        1.91669  -0.00002  -0.00014   0.00010  -0.00005   1.91664
   A90        1.91504  -0.00004   0.00037  -0.00024   0.00012   1.91516
   A91        1.98940   0.00009  -0.00019   0.00022   0.00004   1.98944
   A92        1.86711   0.00002  -0.00004  -0.00001  -0.00004   1.86706
   A93        1.87786  -0.00003   0.00007  -0.00005   0.00001   1.87787
   A94        1.89349  -0.00002  -0.00006  -0.00003  -0.00009   1.89340
   A95        1.91695   0.00002  -0.00006   0.00008   0.00002   1.91696
   A96        1.91307  -0.00005   0.00004  -0.00005  -0.00001   1.91306
   A97        1.92027   0.00006  -0.00022   0.00005  -0.00016   1.92011
   A98        1.88843   0.00001   0.00010  -0.00002   0.00009   1.88852
   A99        1.92669  -0.00003   0.00008  -0.00008   0.00001   1.92669
   A100       1.89801  -0.00001   0.00005   0.00001   0.00007   1.89808
   A101       2.07156  -0.00008   0.00000  -0.00002  -0.00003   2.07154
   A102       2.07252   0.00001  -0.00011   0.00004  -0.00007   2.07245
   A103       2.13714   0.00007   0.00013  -0.00002   0.00011   2.13725
   A104       2.57412   0.00009  -0.00121  -0.00062  -0.00183   2.57229
   A105       2.15279  -0.00004   0.00004  -0.00007  -0.00003   2.15275
   A106       2.07929   0.00003  -0.00017   0.00008  -0.00009   2.07920
   A107       2.02787   0.00001  -0.00003   0.00002  -0.00001   2.02786
   A108       1.72173  -0.00005  -0.00037  -0.00003  -0.00040   1.72133
   A109       1.86665   0.00004   0.00032   0.00027   0.00059   1.86725
   A110       1.83877  -0.00004  -0.00032  -0.00103  -0.00135   1.83742
   A111       2.01504   0.00005   0.00004   0.00003   0.00007   2.01511
   A112       1.86699   0.00002  -0.00012   0.00021   0.00009   1.86708
   A113       2.10666  -0.00003   0.00029   0.00035   0.00064   2.10730
    D1       -0.95155   0.00001   0.00048   0.00076   0.00124  -0.95031
    D2        1.15156   0.00000   0.00049   0.00076   0.00124   1.15280
    D3       -3.09112   0.00001   0.00035   0.00084   0.00119  -3.08993
    D4       -3.04645   0.00001   0.00049   0.00073   0.00122  -3.04523
    D5       -0.94334   0.00000   0.00049   0.00073   0.00122  -0.94212
    D6        1.09717   0.00002   0.00036   0.00082   0.00117   1.09834
    D7        1.14718   0.00000   0.00054   0.00069   0.00122   1.14840
    D8       -3.03290   0.00000   0.00054   0.00069   0.00123  -3.03167
    D9       -0.99239   0.00001   0.00041   0.00077   0.00117  -0.99122
   D10       -1.02023  -0.00001   0.00084   0.00025   0.00110  -1.01913
   D11        1.07786   0.00000   0.00068   0.00028   0.00096   1.07882
   D12       -3.12413  -0.00001   0.00076   0.00025   0.00101  -3.12312
   D13        3.13994   0.00001   0.00083   0.00020   0.00103   3.14097
   D14       -1.04515   0.00001   0.00066   0.00023   0.00089  -1.04426
   D15        1.03605   0.00001   0.00074   0.00020   0.00094   1.03699
   D16        1.12789  -0.00001   0.00088   0.00022   0.00111   1.12899
   D17       -3.05721  -0.00001   0.00072   0.00025   0.00097  -3.05624
   D18       -0.97601  -0.00001   0.00080   0.00022   0.00102  -0.97499
   D19       -1.25905  -0.00004  -0.00223  -0.00168  -0.00390  -1.26296
   D20        1.84874  -0.00003  -0.00257  -0.00181  -0.00439   1.84435
   D21        2.90455  -0.00002  -0.00197  -0.00160  -0.00356   2.90099
   D22       -0.27084  -0.00001  -0.00231  -0.00173  -0.00404  -0.27488
   D23        0.84786  -0.00001  -0.00214  -0.00165  -0.00379   0.84406
   D24       -2.32753  -0.00001  -0.00249  -0.00178  -0.00428  -2.33181
   D25        3.13954   0.00004  -0.00044  -0.00049  -0.00093   3.13861
   D26        0.03204   0.00003  -0.00009  -0.00036  -0.00045   0.03159
   D27        2.97771  -0.00007  -0.00003   0.00065   0.00062   2.97832
   D28       -0.19998  -0.00006  -0.00041   0.00051   0.00009  -0.19989
   D29       -1.52321   0.00005   0.00914  -0.00193   0.00721  -1.51600
   D30        1.03851   0.00006   0.00100   0.00117   0.00216   1.04067
   D31       -0.99727   0.00001   0.00245   0.00035   0.00281  -0.99447
   D32        1.10867   0.00001   0.00265   0.00033   0.00298   1.11165
   D33        3.14096   0.00000   0.00249   0.00043   0.00293  -3.13930
   D34       -3.08821   0.00001   0.00249   0.00036   0.00285  -3.08536
   D35       -0.98226   0.00001   0.00268   0.00034   0.00302  -0.97923
   D36        1.05003   0.00001   0.00253   0.00044   0.00297   1.05300
   D37        1.11947   0.00001   0.00257   0.00054   0.00311   1.12258
   D38       -3.05776   0.00002   0.00276   0.00052   0.00328  -3.05448
   D39       -1.02547   0.00001   0.00261   0.00062   0.00323  -1.02225
   D40        2.28376   0.00001   0.00148   0.00247   0.00395   2.28772
   D41       -0.84318   0.00001   0.00147   0.00220   0.00367  -0.83951
   D42        0.16105   0.00001   0.00133   0.00244   0.00377   0.16482
   D43       -2.96589   0.00001   0.00132   0.00217   0.00349  -2.96240
   D44       -1.86128   0.00001   0.00141   0.00245   0.00387  -1.85741
   D45        1.29497   0.00001   0.00141   0.00218   0.00359   1.29856
   D46       -3.13187   0.00000   0.00010  -0.00020  -0.00009  -3.13196
   D47       -0.01100  -0.00001  -0.00026  -0.00068  -0.00094  -0.01194
   D48       -0.00307   0.00000   0.00011   0.00004   0.00015  -0.00292
   D49        3.11780  -0.00001  -0.00026  -0.00044  -0.00069   3.11710
   D50        3.13039   0.00000  -0.00021   0.00045   0.00024   3.13063
   D51        0.01483   0.00001   0.00049   0.00043   0.00093   0.01576
   D52        0.00001   0.00000  -0.00022   0.00024   0.00002   0.00003
   D53       -3.11555   0.00001   0.00049   0.00022   0.00071  -3.11484
   D54        0.00507  -0.00001   0.00004  -0.00031  -0.00027   0.00480
   D55       -3.02509  -0.00001   0.00028   0.00000   0.00028  -3.02481
   D56       -3.11772   0.00000   0.00038   0.00013   0.00050  -3.11722
   D57        0.13531   0.00000   0.00061   0.00044   0.00105   0.13636
   D58        0.00321   0.00000   0.00026  -0.00045  -0.00019   0.00302
   D59        3.13957   0.00000   0.00043  -0.00004   0.00039   3.13996
   D60        3.11864  -0.00001  -0.00046  -0.00043  -0.00089   3.11775
   D61       -0.02819  -0.00001  -0.00028  -0.00002  -0.00031  -0.02850
   D62       -0.00503   0.00001  -0.00018   0.00047   0.00028  -0.00475
   D63        3.02651   0.00001  -0.00045   0.00011  -0.00034   3.02617
   D64       -3.14127   0.00000  -0.00036   0.00005  -0.00031  -3.14158
   D65       -0.10973   0.00000  -0.00063  -0.00031  -0.00094  -0.11066
   D66        2.25234   0.00002  -0.00261  -0.00248  -0.00509   2.24724
   D67        0.15699  -0.00002  -0.00261  -0.00259  -0.00520   0.15179
   D68       -2.10470   0.00001  -0.00295  -0.00254  -0.00549  -2.11019
   D69       -0.75763   0.00002  -0.00230  -0.00209  -0.00439  -0.76203
   D70       -2.85298  -0.00002  -0.00230  -0.00220  -0.00450  -2.85748
   D71        1.16852   0.00001  -0.00264  -0.00215  -0.00479   1.16373
   D72       -1.04856   0.00000   0.00028   0.00003   0.00032  -1.04824
   D73        3.12666   0.00000   0.00012  -0.00002   0.00010   3.12676
   D74        1.09770   0.00000   0.00029  -0.00007   0.00022   1.09792
   D75        1.05696   0.00000   0.00024   0.00002   0.00026   1.05722
   D76       -1.05101   0.00000   0.00007  -0.00003   0.00005  -1.05096
   D77       -3.07996   0.00000   0.00025  -0.00008   0.00016  -3.07980
   D78       -3.13913   0.00000   0.00024   0.00006   0.00029  -3.13883
   D79        1.03609   0.00000   0.00007   0.00001   0.00008   1.03617
   D80       -0.99286   0.00000   0.00024  -0.00005   0.00019  -0.99267
   D81       -1.64284   0.00001   0.00224   0.00011   0.00235  -1.64049
   D82        1.39190   0.00001   0.00152  -0.00042   0.00110   1.39300
   D83        0.47196   0.00001   0.00231   0.00017   0.00248   0.47444
   D84       -2.77649   0.00001   0.00159  -0.00036   0.00123  -2.77526
   D85        2.50105   0.00001   0.00220   0.00017   0.00238   2.50343
   D86       -0.74740   0.00001   0.00149  -0.00036   0.00112  -0.74627
   D87        3.03233   0.00002  -0.00048   0.00007  -0.00041   3.03192
   D88       -0.12902   0.00001  -0.00102  -0.00004  -0.00106  -0.13008
   D89       -0.01684   0.00002   0.00016   0.00053   0.00069  -0.01615
   D90        3.10500   0.00001  -0.00038   0.00042   0.00004   3.10504
   D91       -3.04929  -0.00003   0.00026  -0.00025   0.00000  -3.04929
   D92        0.10810   0.00000   0.00136   0.00026   0.00163   0.10972
   D93        0.01017  -0.00003  -0.00028  -0.00067  -0.00094   0.00923
   D94       -3.11563   0.00000   0.00083  -0.00015   0.00068  -3.11495
   D95        0.01755  -0.00001   0.00002  -0.00020  -0.00018   0.01736
   D96       -2.72970  -0.00006  -0.00155  -0.00096  -0.00252  -2.73222
   D97       -3.10595   0.00000   0.00051  -0.00010   0.00041  -3.10554
   D98        0.42999  -0.00005  -0.00106  -0.00086  -0.00193   0.42806
   D99        0.00044   0.00002   0.00030   0.00057   0.00088   0.00131
   D100       3.12725   0.00001   0.00011   0.00001   0.00012   3.12737
   D101       3.12623  -0.00001  -0.00080   0.00005  -0.00075   3.12548
   D102      -0.03014  -0.00003  -0.00100  -0.00050  -0.00151  -0.03165
   D103      -0.01082  -0.00001  -0.00020  -0.00023  -0.00043  -0.01125
   D104       2.73895   0.00003   0.00153   0.00048   0.00200   2.74095
   D105      -3.13738   0.00001   0.00000   0.00034   0.00034  -3.13703
   D106      -0.38761   0.00005   0.00173   0.00104   0.00277  -0.38484
   D107       1.20876  -0.00001  -0.00038  -0.00074  -0.00112   1.20764
   D108      -3.09319   0.00003  -0.00021  -0.00043  -0.00064  -3.09383
   D109      -0.69456   0.00005   0.00013   0.00033   0.00047  -0.69409
   D110      -1.47177  -0.00005  -0.00225  -0.00157  -0.00382  -1.47559
   D111       0.50946  -0.00002  -0.00208  -0.00126  -0.00334   0.50612
   D112       2.90810   0.00001  -0.00174  -0.00050  -0.00224   2.90586
   D113      -0.80184  -0.00004  -0.00098  -0.00082  -0.00179  -0.80363
   D114       1.87957  -0.00009  -0.00034   0.00232   0.00198   1.88156
   D115       2.90852   0.00002  -0.00800   0.00518  -0.00283   2.90570
   D116       0.15866   0.00005  -0.00857   0.00254  -0.00603   0.15263
   D117       2.83675   0.00003   0.00167  -0.00215  -0.00048   2.83627
   D118       0.94109   0.00005   0.00191  -0.00229  -0.00038   0.94071
   D119      -1.34866  -0.00001   0.00171  -0.00307  -0.00135  -1.35001
   D120      -0.75832   0.00003   0.00232   0.00109   0.00340  -0.75492
   D121      -2.65397   0.00004   0.00256   0.00094   0.00350  -2.65047
   D122       1.33946  -0.00002   0.00236   0.00017   0.00253   1.34199
   D123       3.07447  -0.00001  -0.00063  -0.00004  -0.00067   3.07380
   D124       1.02689   0.00000  -0.00071   0.00005  -0.00066   1.02623
   D125      -1.10042  -0.00001  -0.00078   0.00012  -0.00066  -1.10108
   D126      -1.09803   0.00000  -0.00046  -0.00011  -0.00058  -1.09861
   D127       3.13758   0.00001  -0.00055  -0.00002  -0.00056   3.13701
   D128       1.01026   0.00000  -0.00061   0.00005  -0.00057   1.00970
   D129       0.98051  -0.00001  -0.00042  -0.00017  -0.00058   0.97992
   D130      -1.06707   0.00001  -0.00050  -0.00007  -0.00057  -1.06765
   D131       3.08880   0.00000  -0.00057  -0.00001  -0.00057   3.08822
   D132      -1.11615  -0.00002  -0.00019  -0.00047  -0.00066  -1.11681
   D133       3.09448  -0.00001  -0.00031  -0.00046  -0.00077   3.09371
   D134       1.00814   0.00000  -0.00027  -0.00048  -0.00075   1.00740
   D135       1.01367  -0.00001  -0.00045  -0.00024  -0.00068   1.01298
   D136      -1.05888   0.00000  -0.00056  -0.00023  -0.00079  -1.05968
   D137       3.13797   0.00001  -0.00052  -0.00025  -0.00077   3.13719
   D138       3.02788  -0.00001  -0.00049  -0.00029  -0.00077   3.02711
   D139       0.95533   0.00000  -0.00061  -0.00028  -0.00089   0.95444
   D140      -1.13101   0.00000  -0.00057  -0.00030  -0.00086  -1.13187
   D141       1.26061  -0.00004  -0.00046  -0.00013  -0.00059   1.26002
   D142      -1.81544  -0.00007  -0.00073  -0.00006  -0.00080  -1.81623
   D143      -2.90408  -0.00001  -0.00062  -0.00005  -0.00068  -2.90476
   D144       0.30305  -0.00003  -0.00090   0.00002  -0.00088   0.30217
   D145      -0.83487  -0.00001  -0.00041  -0.00011  -0.00052  -0.83539
   D146       2.37227  -0.00004  -0.00069  -0.00004  -0.00073   2.37154
   D147      -2.89142   0.00004   0.00030  -0.00129  -0.00099  -2.89241
   D148       0.18207   0.00007   0.00057  -0.00136  -0.00079   0.18129
   D149       2.84274   0.00007  -0.00086   0.00042  -0.00044   2.84230
   D150      -0.05992   0.00001  -0.00007   0.00032   0.00025  -0.05967
   D151      -0.23072   0.00004  -0.00114   0.00050  -0.00065  -0.23137
   D152      -3.13338  -0.00002  -0.00035   0.00039   0.00005  -3.13333
   D153       1.72835   0.00014  -0.00058   0.00037  -0.00021   1.72813
   D154      -2.73465   0.00007  -0.00116   0.00001  -0.00115  -2.73579
   D155      -0.38310   0.00014  -0.00093   0.00064  -0.00029  -0.38338
         Item               Value     Threshold  Converged?
 Maximum Force            0.000388     0.000450     YES
 RMS     Force            0.000042     0.000300     YES
 Maximum Displacement     0.022289     0.001800     NO 
 RMS     Displacement     0.003752     0.001200     NO 
 Predicted change in Energy=-1.201197D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.166954    0.760651    1.009461
      2          6           0       -4.597360    1.425967   -0.317880
      3          6           0       -4.726134    0.439699   -1.515301
      4          6           0       -3.430047   -0.297547   -1.802025
      5          8           0       -2.457891    0.432279   -2.357876
      6          8           0       -3.275144   -1.517676   -1.494926
      7          6           0       -1.292832    5.015760    1.786187
      8          6           0       -0.843386    4.573378    0.373985
      9          6           0       -0.255395    3.192171    0.362705
     10          6           0       -0.487436    2.085504   -0.436467
     11          7           0        0.719886    2.779852    1.284914
     12          6           0        1.046074    1.476107    1.032261
     13          7           0        0.332015    1.025217   -0.011324
     14          6           0        6.019545    1.194076    1.218776
     15          6           0        5.958488   -0.246950    0.635940
     16          6           0        4.736758   -0.471943   -0.211208
     17          6           0        3.486662   -0.992276    0.085597
     18          7           0        4.635023   -0.038035   -1.542469
     19          6           0        3.367815   -0.285816   -1.999804
     20          7           0        2.640758   -0.858787   -1.028000
     21          1           0       -4.834973   -0.069779    1.272004
     22          1           0       -4.189595    1.487491    1.831798
     23          1           0       -3.146165    0.365554    0.936126
     24          1           0       -5.574006    1.910685   -0.184805
     25          1           0       -3.883947    2.217652   -0.584960
     26          1           0       -5.497384   -0.307898   -1.302646
     27          1           0       -5.015211    1.002425   -2.410934
     28          1           0       -2.016887    4.310825    2.211535
     29          1           0       -1.766866    6.002615    1.741670
     30          1           0       -0.446481    5.100159    2.482266
     31          1           0       -1.698405    4.586842   -0.310356
     32          1           0       -0.117476    5.297767   -0.023521
     33          1           0       -1.180110    1.967961   -1.256227
     34          1           0        1.098735    3.350324    2.030029
     35          1           0        1.772962    0.914217    1.594745
     36          1           0        6.041588    1.950284    0.423963
     37          1           0        5.150383    1.393716    1.857148
     38          1           0        6.923580    1.317575    1.825869
     39          1           0        5.953282   -0.971064    1.458238
     40          1           0        6.867848   -0.446540    0.052657
     41          1           0        3.149936   -1.458958    0.997580
     42          1           0        5.384117    0.376943   -2.083505
     43          1           0        3.016565   -0.038204   -2.988900
     44          8           0       -0.334831   -0.704330   -2.645418
     45          1           0       -0.225254   -1.289296   -3.414115
     46          1           0       -1.483997   -0.119550   -2.570527
     47          6           0       -2.362970   -1.741056    3.237539
     48          1           0       -2.484032   -1.197336    2.295941
     49          1           0       -3.185641   -2.464740    3.320050
     50          1           0       -2.475818   -1.020643    4.057016
     51          6           0       -0.988366   -2.442851    3.326499
     52          1           0       -0.876179   -2.918252    4.309623
     53          1           0       -0.185379   -1.698452    3.236676
     54          6           0       -0.766574   -3.542811    2.242746
     55          1           0       -1.486686   -4.357611    2.386641
     56          1           0        0.243061   -3.957057    2.340475
     57          6           0       -0.915927   -2.944093    0.857330
     58          8           0        0.012421   -2.161903    0.416549
     59          7           0       -2.038081   -3.185120    0.169846
     60          1           0       -2.336566   -2.622615   -0.653832
     61          1           0       -2.736884   -3.802179    0.566911
     62         30           0        0.565549   -0.814984   -0.940669
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1727262      0.1078009      0.0917822
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2960.0020737242 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19697 LenP2D=   74103.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.66D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000227    0.000091   -0.000180 Ang=  -0.03 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48717638     A.U. after    9 cycles
            NFock=  9  Conv=0.40D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19697 LenP2D=   74103.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000012585   -0.000007530    0.000020151
      3        6           0.000004583    0.000023222    0.000006585
      4        6          -0.000041522   -0.000039572    0.000038090
      5        8           0.000000453    0.000062687   -0.000040812
      6        8           0.000061094    0.000090047    0.000036403
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000000473    0.000020158   -0.000011710
      9        6           0.000010479   -0.000018016    0.000030668
     10        6           0.000013450    0.000012616    0.000027511
     11        7          -0.000004361    0.000046497   -0.000017362
     12        6          -0.000023433   -0.000072147   -0.000000629
     13        7           0.000027108    0.000029418    0.000014926
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000012198   -0.000043794   -0.000008280
     16        6           0.000005957    0.000093758    0.000010862
     17        6          -0.000001729   -0.000090966   -0.000012648
     18        7          -0.000016471   -0.000060016   -0.000017521
     19        6           0.000062515   -0.000029827   -0.000024699
     20        7          -0.000046628    0.000135839    0.000027864
     21        1          -0.000005151   -0.000012420   -0.000006518
     22        1          -0.000013269   -0.000001661   -0.000001761
     23        1           0.000009765   -0.000001816   -0.000003141
     24        1           0.000000999   -0.000003594    0.000007908
     25        1           0.000009553   -0.000016367    0.000000070
     26        1           0.000001322   -0.000003300   -0.000000621
     27        1           0.000005425    0.000006458   -0.000004594
     28        1           0.000023986    0.000017283   -0.000013311
     29        1          -0.000004771    0.000005931    0.000004941
     30        1          -0.000012292    0.000010120   -0.000016944
     31        1          -0.000004036   -0.000003274    0.000022582
     32        1          -0.000011380   -0.000010710    0.000008752
     33        1           0.000002668   -0.000005136    0.000019139
     34        1          -0.000009621   -0.000004022   -0.000000351
     35        1          -0.000007144    0.000007621   -0.000010278
     36        1          -0.000004415    0.000001177   -0.000010704
     37        1          -0.000002809   -0.000000582   -0.000001064
     38        1          -0.000010976   -0.000005456   -0.000009772
     39        1          -0.000008588   -0.000001870    0.000002576
     40        1          -0.000001644    0.000007029   -0.000008081
     41        1          -0.000013352    0.000032021    0.000022079
     42        1           0.000008671    0.000003291   -0.000002172
     43        1          -0.000011065    0.000034690   -0.000000198
     44        8           0.000035474    0.000087358   -0.000115885
     45        1           0.000042144   -0.000033615    0.000037291
     46        1          -0.000077357   -0.000113366    0.000123895
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000002827   -0.000009828    0.000041899
     49        1           0.000108056    0.000052501    0.000006674
     50        1           0.000019593   -0.000027850   -0.000018690
     51        6           0.000048432   -0.000009121    0.000067630
     52        1           0.000002582    0.000027142   -0.000075905
     53        1          -0.000103354   -0.000051442    0.000000828
     54        6           0.000011760    0.000027343   -0.000013833
     55        1           0.000006197    0.000016343   -0.000001787
     56        1          -0.000033257    0.000014634   -0.000009913
     57        6          -0.000107560   -0.000327745    0.000080689
     58        8           0.000103297    0.000501518    0.000040997
     59        7          -0.000165300   -0.000010085   -0.000100482
     60        1           0.000069277   -0.000102435    0.000052341
     61        1          -0.000008048   -0.000005062   -0.000017697
     62       30           0.000087345   -0.000262924   -0.000137238
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000501518 RMS     0.000063310

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000365307 RMS     0.000038194
 Search for a local minimum.
 Step number  88 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   79   80   81   82   83
                                                     84   85   86   87   88
 DE= -1.71D-06 DEPred=-1.20D-06 R= 1.42D+00
 TightC=F SS=  1.41D+00  RLast= 2.69D-02 DXNew= 1.8981D+00 8.0727D-02
 Trust test= 1.42D+00 RLast= 2.69D-02 DXMaxT set to 1.13D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0 -1  0  0  0  0
 ITU=  0  0 -1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0 -1  1  1  1  0  1  0  1  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00049   0.00124   0.00147   0.00244   0.00255
     Eigenvalues ---    0.00265   0.00299   0.00347   0.00358   0.00395
     Eigenvalues ---    0.00562   0.00735   0.00778   0.01112   0.01192
     Eigenvalues ---    0.01440   0.01672   0.01898   0.02058   0.02179
     Eigenvalues ---    0.02265   0.02329   0.02395   0.02444   0.02482
     Eigenvalues ---    0.02563   0.02732   0.02744   0.02929   0.03166
     Eigenvalues ---    0.03248   0.03344   0.03418   0.03709   0.03823
     Eigenvalues ---    0.03906   0.04009   0.04209   0.04274   0.04573
     Eigenvalues ---    0.04675   0.04755   0.04893   0.05038   0.05268
     Eigenvalues ---    0.05321   0.05359   0.05390   0.05454   0.05459
     Eigenvalues ---    0.05516   0.05561   0.05571   0.05610   0.05640
     Eigenvalues ---    0.05868   0.06770   0.07431   0.07991   0.08570
     Eigenvalues ---    0.08671   0.08912   0.09144   0.09430   0.09557
     Eigenvalues ---    0.10022   0.10393   0.11663   0.11793   0.12434
     Eigenvalues ---    0.12501   0.12890   0.12937   0.13280   0.13631
     Eigenvalues ---    0.14157   0.14634   0.15367   0.15638   0.15812
     Eigenvalues ---    0.15893   0.15939   0.15990   0.15995   0.16001
     Eigenvalues ---    0.16005   0.16008   0.16019   0.16042   0.16056
     Eigenvalues ---    0.16065   0.16084   0.16108   0.16192   0.16486
     Eigenvalues ---    0.16535   0.16933   0.17834   0.18233   0.19174
     Eigenvalues ---    0.19888   0.20925   0.21530   0.21882   0.22661
     Eigenvalues ---    0.22752   0.22915   0.23411   0.23953   0.24097
     Eigenvalues ---    0.24446   0.24748   0.25069   0.26511   0.27551
     Eigenvalues ---    0.28354   0.28455   0.29107   0.29502   0.29875
     Eigenvalues ---    0.30237   0.30867   0.32272   0.32567   0.33584
     Eigenvalues ---    0.34183   0.36720   0.36864   0.36998   0.37037
     Eigenvalues ---    0.37162   0.37205   0.37211   0.37212   0.37219
     Eigenvalues ---    0.37225   0.37229   0.37232   0.37238   0.37239
     Eigenvalues ---    0.37245   0.37258   0.37258   0.37270   0.37271
     Eigenvalues ---    0.37307   0.37317   0.37366   0.37438   0.37689
     Eigenvalues ---    0.37855   0.37995   0.38748   0.40344   0.42412
     Eigenvalues ---    0.43640   0.44037   0.46101   0.47318   0.47500
     Eigenvalues ---    0.47708   0.47797   0.49252   0.50535   0.51279
     Eigenvalues ---    0.57094   0.58897   0.59999   0.60370   0.61331
     Eigenvalues ---    0.65226   0.67983   0.89118   3.876211000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    88   87   86   85   84
 RFO step:  Lambda=-5.87039297D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.56753   -0.17939   -0.67513    0.19775    0.08924
 Iteration  1 RMS(Cart)=  0.00299096 RMS(Int)=  0.00000311
 Iteration  2 RMS(Cart)=  0.00000527 RMS(Int)=  0.00000119
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000119
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438   0.00001   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105  -0.00002   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00005   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383   0.00000   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00001   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691   0.00000   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00002   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00000   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560  -0.00003   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00003   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324  -0.00001   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00002   0.00000   0.00000   0.00000   6.28752
    R1        2.92128  -0.00006  -0.00006  -0.00004  -0.00010   2.92118
    R2        2.07422   0.00001  -0.00002   0.00001  -0.00001   2.07421
    R3        2.07444   0.00000   0.00002  -0.00002   0.00000   2.07444
    R4        2.07310   0.00001   0.00000  -0.00001  -0.00001   2.07309
    R5        2.94162  -0.00004   0.00005   0.00003   0.00008   2.94170
    R6        2.07569   0.00000   0.00000  -0.00001  -0.00001   2.07568
    R7        2.07617   0.00000  -0.00002   0.00000  -0.00002   2.07615
    R8        2.86939   0.00001  -0.00012   0.00000  -0.00011   2.86928
    R9        2.06919   0.00000   0.00003   0.00000   0.00003   2.06921
   R10        2.07215   0.00001  -0.00004  -0.00001  -0.00004   2.07210
   R11        2.52595  -0.00002   0.00054  -0.00001   0.00054   2.52649
   R12        2.39557  -0.00007  -0.00022  -0.00011  -0.00032   2.39525
   R13        2.15313   0.00004  -0.00141  -0.00040  -0.00182   2.15132
   R14        6.82326   0.00002   0.00253   0.00294   0.00547   6.82873
   R15        2.92268  -0.00002  -0.00003  -0.00005  -0.00009   2.92259
   R16        2.07191  -0.00003  -0.00003  -0.00002  -0.00006   2.07185
   R17        2.07059   0.00001   0.00000   0.00001   0.00000   2.07059
   R18        2.07695  -0.00002  -0.00002  -0.00001  -0.00003   2.07692
   R19        2.83685   0.00003   0.00001   0.00006   0.00007   2.83692
   R20        2.06971  -0.00001   0.00000  -0.00001  -0.00001   2.06971
   R21        2.07844  -0.00002   0.00001  -0.00002  -0.00001   2.07842
   R22        2.61659   0.00000  -0.00007   0.00000  -0.00006   2.61653
   R23        2.65347  -0.00003   0.00012  -0.00006   0.00007   2.65353
   R24        2.65670  -0.00001   0.00007  -0.00003   0.00003   2.65673
   R25        2.04022  -0.00002  -0.00003  -0.00003  -0.00006   2.04017
   R26        2.58415   0.00005  -0.00001   0.00005   0.00004   2.58419
   R27        1.91242  -0.00001  -0.00001  -0.00001  -0.00001   1.91241
   R28        2.53692  -0.00002  -0.00002  -0.00003  -0.00005   2.53687
   R29        2.03571  -0.00001  -0.00001  -0.00002  -0.00003   2.03569
   R30        3.92070   0.00005   0.00053   0.00012   0.00066   3.92136
   R31        2.93971   0.00000  -0.00012   0.00001  -0.00010   2.93961
   R32        2.07359   0.00001   0.00002  -0.00001   0.00001   2.07360
   R33        2.07252   0.00000  -0.00001   0.00000  -0.00001   2.07251
   R34        2.07103  -0.00002   0.00003  -0.00003   0.00000   2.07103
   R35        2.84145  -0.00001   0.00000   0.00000   0.00000   2.84145
   R36        2.07056   0.00000   0.00001   0.00000   0.00001   2.07057
   R37        2.07611   0.00000   0.00003  -0.00001   0.00002   2.07614
   R38        2.61956   0.00001  -0.00003   0.00000  -0.00003   2.61953
   R39        2.65295   0.00000   0.00012  -0.00005   0.00007   2.65302
   R40        2.65469   0.00000  -0.00001  -0.00003  -0.00003   2.65466
   R41        2.03783   0.00001   0.00001   0.00000   0.00000   2.03783
   R42        2.58856  -0.00001   0.00002  -0.00001   0.00001   2.58856
   R43        1.91420   0.00001   0.00001   0.00000   0.00001   1.91421
   R44        2.53626   0.00004  -0.00001   0.00001   0.00001   2.53626
   R45        2.03793   0.00001   0.00001   0.00000   0.00001   2.03793
   R46        3.92592  -0.00002   0.00052  -0.00023   0.00029   3.92621
   R47        1.83711  -0.00003   0.00005  -0.00001   0.00004   1.83715
   R48        2.44072   0.00004   0.00205   0.00066   0.00270   2.44342
   R49        3.64922  -0.00005  -0.00027  -0.00021  -0.00047   3.64875
   R50        2.06741  -0.00004  -0.00002  -0.00002  -0.00004   2.06737
   R51        2.07639  -0.00012  -0.00005  -0.00008  -0.00013   2.07626
   R52        2.07291  -0.00004  -0.00004  -0.00002  -0.00006   2.07285
   R53        2.92143  -0.00007  -0.00010   0.00004  -0.00006   2.92136
   R54        2.07451  -0.00008  -0.00003  -0.00003  -0.00006   2.07445
   R55        2.07611  -0.00011  -0.00009  -0.00004  -0.00013   2.07598
   R56        2.94799  -0.00002   0.00004  -0.00003   0.00002   2.94800
   R57        2.07282  -0.00002  -0.00006  -0.00002  -0.00008   2.07274
   R58        2.07053  -0.00004  -0.00005  -0.00002  -0.00007   2.07047
   R59        2.86600  -0.00004  -0.00005  -0.00001  -0.00006   2.86594
   R60        2.44056   0.00037   0.00022   0.00003   0.00025   2.44081
   R61        2.52825   0.00014   0.00010  -0.00003   0.00007   2.52832
   R62        3.76154  -0.00001  -0.00016   0.00042   0.00026   3.76180
   R63        1.96745  -0.00011  -0.00015  -0.00020  -0.00035   1.96710
   R64        1.91483   0.00000   0.00000  -0.00003  -0.00003   1.91481
    A1        1.94072  -0.00001   0.00003  -0.00006  -0.00003   1.94069
    A2        1.93105   0.00000  -0.00011   0.00006  -0.00005   1.93100
    A3        1.93550   0.00000   0.00003  -0.00003   0.00000   1.93550
    A4        1.88515   0.00000   0.00002   0.00001   0.00003   1.88519
    A5        1.88579   0.00000   0.00000  -0.00004  -0.00004   1.88575
    A6        1.88360   0.00001   0.00003   0.00005   0.00008   1.88369
    A7        1.99417  -0.00005   0.00011   0.00004   0.00015   1.99432
    A8        1.91076   0.00001   0.00002  -0.00001   0.00001   1.91077
    A9        1.91566   0.00002  -0.00003  -0.00005  -0.00008   1.91558
   A10        1.87469   0.00002  -0.00008  -0.00001  -0.00009   1.87460
   A11        1.89999   0.00001  -0.00004   0.00004   0.00000   1.89999
   A12        1.86380   0.00000   0.00001  -0.00001   0.00000   1.86380
   A13        1.96305   0.00003  -0.00020   0.00006  -0.00014   1.96291
   A14        1.91927  -0.00003  -0.00012  -0.00001  -0.00013   1.91914
   A15        1.90177   0.00001   0.00006   0.00002   0.00009   1.90185
   A16        1.88220   0.00000   0.00016  -0.00005   0.00010   1.88231
   A17        1.89649  -0.00002   0.00006  -0.00003   0.00003   1.89652
   A18        1.90003   0.00001   0.00004   0.00001   0.00005   1.90009
   A19        2.01997   0.00002  -0.00028  -0.00010  -0.00038   2.01959
   A20        2.12455   0.00003   0.00034   0.00009   0.00044   2.12498
   A21        2.13813  -0.00005  -0.00007   0.00000  -0.00007   2.13807
   A22        2.02064  -0.00001  -0.00036   0.00014  -0.00022   2.02042
   A23        1.48426   0.00006   0.00002  -0.00035  -0.00033   1.48393
   A24        1.94146  -0.00001   0.00013  -0.00002   0.00011   1.94157
   A25        1.92436   0.00001  -0.00010   0.00006  -0.00004   1.92432
   A26        1.95679   0.00000  -0.00007  -0.00001  -0.00008   1.95670
   A27        1.88508   0.00000  -0.00006  -0.00001  -0.00007   1.88501
   A28        1.88832   0.00000   0.00019   0.00002   0.00021   1.88853
   A29        1.86473  -0.00001  -0.00009  -0.00004  -0.00014   1.86459
   A30        1.96476   0.00006   0.00004   0.00012   0.00016   1.96492
   A31        1.91787  -0.00002   0.00002  -0.00004  -0.00002   1.91785
   A32        1.91072  -0.00002   0.00000  -0.00007  -0.00008   1.91064
   A33        1.88850  -0.00002   0.00003  -0.00001   0.00001   1.88852
   A34        1.92277  -0.00001  -0.00005  -0.00001  -0.00006   1.92270
   A35        1.85597   0.00001  -0.00003   0.00001  -0.00002   1.85594
   A36        2.31049  -0.00002   0.00010  -0.00010   0.00000   2.31049
   A37        2.13801   0.00004  -0.00008   0.00012   0.00004   2.13805
   A38        1.83462  -0.00001  -0.00002  -0.00001  -0.00004   1.83458
   A39        1.90769   0.00003   0.00005   0.00004   0.00009   1.90779
   A40        2.25593  -0.00001  -0.00014  -0.00002  -0.00016   2.25577
   A41        2.11937  -0.00002   0.00008  -0.00002   0.00006   2.11942
   A42        1.90106  -0.00001  -0.00004  -0.00001  -0.00005   1.90101
   A43        2.18713   0.00000  -0.00010   0.00000  -0.00010   2.18704
   A44        2.19465   0.00000   0.00011   0.00001   0.00012   2.19477
   A45        1.91448   0.00001   0.00006   0.00001   0.00007   1.91456
   A46        2.16732   0.00000   0.00002  -0.00006  -0.00003   2.16728
   A47        2.20137   0.00000  -0.00008   0.00004  -0.00004   2.20133
   A48        1.86691  -0.00002  -0.00005  -0.00003  -0.00009   1.86682
   A49        2.21315   0.00005  -0.00015  -0.00020  -0.00036   2.21279
   A50        2.19719  -0.00003   0.00021   0.00022   0.00043   2.19762
   A51        1.94743  -0.00001   0.00004  -0.00007  -0.00003   1.94740
   A52        1.93435   0.00000   0.00004  -0.00003   0.00001   1.93436
   A53        1.92229   0.00000   0.00004   0.00000   0.00004   1.92233
   A54        1.88818   0.00000  -0.00008   0.00001  -0.00007   1.88812
   A55        1.88285   0.00001  -0.00003   0.00004   0.00002   1.88287
   A56        1.88681   0.00000  -0.00001   0.00004   0.00003   1.88684
   A57        1.96231   0.00001   0.00003  -0.00002   0.00001   1.96231
   A58        1.90837  -0.00001   0.00002  -0.00001   0.00001   1.90838
   A59        1.91210   0.00000   0.00005  -0.00002   0.00003   1.91213
   A60        1.89660  -0.00001   0.00007   0.00002   0.00009   1.89669
   A61        1.92435  -0.00001  -0.00007   0.00000  -0.00007   1.92428
   A62        1.85700   0.00001  -0.00010   0.00004  -0.00006   1.85694
   A63        2.30268  -0.00002   0.00023  -0.00009   0.00014   2.30282
   A64        2.14944   0.00002  -0.00024   0.00014  -0.00010   2.14934
   A65        1.82730   0.00000  -0.00001  -0.00001  -0.00002   1.82728
   A66        1.91519   0.00000   0.00003  -0.00001   0.00002   1.91521
   A67        2.24607  -0.00001   0.00007  -0.00006   0.00001   2.24608
   A68        2.12174   0.00000  -0.00010   0.00007  -0.00002   2.12172
   A69        1.90469   0.00001  -0.00004   0.00003   0.00000   1.90469
   A70        2.18894  -0.00001  -0.00010  -0.00001  -0.00010   2.18883
   A71        2.18941   0.00000   0.00012  -0.00002   0.00010   2.18951
   A72        1.91412   0.00000   0.00002  -0.00004  -0.00002   1.91410
   A73        2.17243   0.00000   0.00001   0.00000   0.00000   2.17244
   A74        2.19652   0.00000  -0.00003   0.00004   0.00001   2.19653
   A75        1.86330  -0.00001   0.00000   0.00002   0.00002   1.86332
   A76        2.17750  -0.00002   0.00053  -0.00008   0.00045   2.17795
   A77        2.16827   0.00004   0.00019   0.00043   0.00062   2.16889
   A78        2.00267   0.00009   0.00092   0.00023   0.00114   2.00381
   A79        2.22812  -0.00004   0.00013   0.00012   0.00025   2.22837
   A80        1.97100  -0.00007  -0.00031   0.00022  -0.00008   1.97091
   A81        1.07306  -0.00009  -0.00192  -0.00116  -0.00308   1.06999
   A82        3.00448   0.00006   0.00040  -0.00016   0.00025   3.00472
   A83        1.88505   0.00001   0.00013   0.00007   0.00020   1.88525
   A84        1.88094   0.00000  -0.00010   0.00002  -0.00008   1.88086
   A85        1.95361   0.00002  -0.00007  -0.00003  -0.00010   1.95351
   A86        1.87489   0.00002  -0.00014   0.00001  -0.00013   1.87476
   A87        1.94166  -0.00004   0.00001   0.00001   0.00003   1.94169
   A88        1.92476  -0.00002   0.00016  -0.00009   0.00007   1.92483
   A89        1.91664   0.00000  -0.00002  -0.00002  -0.00004   1.91660
   A90        1.91516  -0.00005   0.00007  -0.00002   0.00005   1.91521
   A91        1.98944   0.00007   0.00000  -0.00003  -0.00003   1.98941
   A92        1.86706   0.00001  -0.00002   0.00002   0.00000   1.86707
   A93        1.87787  -0.00003   0.00001  -0.00001   0.00000   1.87787
   A94        1.89340   0.00000  -0.00004   0.00006   0.00002   1.89342
   A95        1.91696   0.00002  -0.00003  -0.00004  -0.00008   1.91689
   A96        1.91306  -0.00004   0.00002  -0.00003  -0.00002   1.91304
   A97        1.92011   0.00005  -0.00007   0.00009   0.00003   1.92014
   A98        1.88852   0.00001   0.00010  -0.00003   0.00007   1.88859
   A99        1.92669  -0.00003  -0.00005   0.00004  -0.00001   1.92668
   A100       1.89808   0.00000   0.00004  -0.00003   0.00001   1.89809
   A101       2.07154  -0.00008   0.00002   0.00013   0.00015   2.07169
   A102       2.07245   0.00001   0.00001   0.00001   0.00002   2.07247
   A103       2.13725   0.00008  -0.00003  -0.00014  -0.00017   2.13708
   A104       2.57229   0.00016  -0.00111   0.00052  -0.00058   2.57171
   A105       2.15275  -0.00002  -0.00018  -0.00011  -0.00029   2.15246
   A106       2.07920   0.00004   0.00004   0.00011   0.00015   2.07935
   A107       2.02786   0.00000   0.00018   0.00000   0.00018   2.02804
   A108       1.72133  -0.00003  -0.00073   0.00008  -0.00065   1.72068
   A109       1.86725   0.00004   0.00024   0.00038   0.00062   1.86787
   A110       1.83742  -0.00005  -0.00109  -0.00042  -0.00151   1.83591
   A111       2.01511   0.00003   0.00021   0.00011   0.00032   2.01543
   A112       1.86708   0.00002  -0.00012   0.00042   0.00030   1.86738
   A113       2.10730  -0.00002   0.00100  -0.00053   0.00047   2.10777
    D1       -0.95031   0.00001   0.00124   0.00058   0.00182  -0.94849
    D2        1.15280   0.00000   0.00123   0.00058   0.00181   1.15462
    D3       -3.08993   0.00001   0.00124   0.00053   0.00177  -3.08815
    D4       -3.04523   0.00001   0.00127   0.00056   0.00182  -3.04340
    D5       -0.94212   0.00000   0.00126   0.00056   0.00182  -0.94030
    D6        1.09834   0.00001   0.00127   0.00051   0.00178   1.10012
    D7        1.14840   0.00000   0.00128   0.00047   0.00175   1.15015
    D8       -3.03167  -0.00001   0.00127   0.00047   0.00174  -3.02993
    D9       -0.99122   0.00001   0.00128   0.00042   0.00170  -0.98951
   D10       -1.01913  -0.00001   0.00069   0.00001   0.00071  -1.01843
   D11        1.07882  -0.00001   0.00068  -0.00002   0.00066   1.07948
   D12       -3.12312  -0.00001   0.00070   0.00000   0.00070  -3.12242
   D13        3.14097   0.00001   0.00065   0.00001   0.00066  -3.14155
   D14       -1.04426   0.00000   0.00064  -0.00003   0.00061  -1.04365
   D15        1.03699   0.00000   0.00066  -0.00001   0.00066   1.03764
   D16        1.12899  -0.00001   0.00070   0.00001   0.00071   1.12970
   D17       -3.05624  -0.00001   0.00069  -0.00003   0.00066  -3.05558
   D18       -0.97499  -0.00001   0.00071  -0.00001   0.00070  -0.97429
   D19       -1.26296  -0.00004  -0.00267  -0.00017  -0.00284  -1.26580
   D20        1.84435  -0.00003  -0.00281  -0.00028  -0.00309   1.84126
   D21        2.90099  -0.00002  -0.00251  -0.00016  -0.00267   2.89832
   D22       -0.27488  -0.00001  -0.00265  -0.00027  -0.00291  -0.27779
   D23        0.84406  -0.00002  -0.00268  -0.00012  -0.00281   0.84126
   D24       -2.33181  -0.00001  -0.00282  -0.00023  -0.00305  -2.33486
   D25        3.13861   0.00004  -0.00026  -0.00018  -0.00044   3.13817
   D26        0.03159   0.00003  -0.00013  -0.00007  -0.00020   0.03139
   D27        2.97832  -0.00005   0.00014   0.00032   0.00046   2.97879
   D28       -0.19989  -0.00004  -0.00001   0.00020   0.00019  -0.19969
   D29       -1.51600   0.00005   0.00297  -0.00085   0.00213  -1.51387
   D30        1.04067   0.00005   0.00136   0.00077   0.00213   1.04279
   D31       -0.99447   0.00000   0.00255  -0.00013   0.00242  -0.99205
   D32        1.11165   0.00000   0.00263  -0.00010   0.00253   1.11418
   D33       -3.13930   0.00000   0.00260  -0.00015   0.00245  -3.13685
   D34       -3.08536   0.00000   0.00261  -0.00015   0.00246  -3.08290
   D35       -0.97923   0.00001   0.00268  -0.00011   0.00257  -0.97666
   D36        1.05300   0.00000   0.00265  -0.00017   0.00249   1.05549
   D37        1.12258   0.00001   0.00284  -0.00013   0.00271   1.12529
   D38       -3.05448   0.00001   0.00291  -0.00009   0.00282  -3.05166
   D39       -1.02225   0.00000   0.00288  -0.00014   0.00274  -1.01951
   D40        2.28772   0.00001   0.00291   0.00165   0.00456   2.29228
   D41       -0.83951   0.00001   0.00279   0.00124   0.00402  -0.83548
   D42        0.16482   0.00001   0.00284   0.00163   0.00447   0.16929
   D43       -2.96240   0.00001   0.00272   0.00122   0.00394  -2.95846
   D44       -1.85741   0.00001   0.00289   0.00164   0.00453  -1.85288
   D45        1.29856   0.00001   0.00277   0.00122   0.00399   1.30255
   D46       -3.13196  -0.00001  -0.00020  -0.00028  -0.00048  -3.13244
   D47       -0.01194   0.00000  -0.00066  -0.00024  -0.00090  -0.01284
   D48       -0.00292  -0.00001  -0.00009   0.00008  -0.00001  -0.00293
   D49        3.11710   0.00000  -0.00056   0.00012  -0.00044   3.11666
   D50        3.13063   0.00000   0.00009   0.00001   0.00009   3.13072
   D51        0.01576   0.00001   0.00084   0.00021   0.00105   0.01680
   D52        0.00003   0.00000  -0.00001  -0.00031  -0.00031  -0.00028
   D53       -3.11484   0.00000   0.00075  -0.00011   0.00064  -3.11420
   D54        0.00480   0.00001   0.00016   0.00017   0.00033   0.00513
   D55       -3.02481   0.00001   0.00013   0.00027   0.00040  -3.02441
   D56       -3.11722   0.00001   0.00059   0.00014   0.00072  -3.11650
   D57        0.13636   0.00000   0.00055   0.00024   0.00079   0.13715
   D58        0.00302   0.00001   0.00011   0.00043   0.00054   0.00356
   D59        3.13996   0.00000   0.00029   0.00014   0.00043   3.14039
   D60        3.11775   0.00000  -0.00065   0.00023  -0.00042   3.11732
   D61       -0.02850   0.00000  -0.00047  -0.00006  -0.00053  -0.02903
   D62       -0.00475  -0.00002  -0.00016  -0.00037  -0.00053  -0.00528
   D63        3.02617  -0.00001  -0.00016  -0.00050  -0.00066   3.02550
   D64       -3.14158  -0.00001  -0.00035  -0.00007  -0.00042   3.14118
   D65       -0.11066   0.00000  -0.00035  -0.00021  -0.00056  -0.11122
   D66        2.24724   0.00002  -0.00258  -0.00113  -0.00371   2.24353
   D67        0.15179  -0.00002  -0.00258  -0.00142  -0.00400   0.14779
   D68       -2.11019   0.00001  -0.00325  -0.00075  -0.00401  -2.11420
   D69       -0.76203   0.00001  -0.00260  -0.00098  -0.00359  -0.76561
   D70       -2.85748  -0.00002  -0.00259  -0.00128  -0.00387  -2.86135
   D71        1.16373   0.00001  -0.00327  -0.00061  -0.00388   1.15985
   D72       -1.04824   0.00000   0.00028  -0.00003   0.00025  -1.04799
   D73        3.12676   0.00001   0.00017  -0.00004   0.00013   3.12689
   D74        1.09792   0.00000   0.00025  -0.00007   0.00019   1.09811
   D75        1.05722   0.00000   0.00024  -0.00008   0.00016   1.05738
   D76       -1.05096   0.00000   0.00012  -0.00009   0.00003  -1.05093
   D77       -3.07980   0.00000   0.00020  -0.00011   0.00009  -3.07971
   D78       -3.13883   0.00000   0.00027  -0.00004   0.00022  -3.13861
   D79        1.03617   0.00000   0.00015  -0.00005   0.00010   1.03627
   D80       -0.99267   0.00000   0.00023  -0.00008   0.00015  -0.99251
   D81       -1.64049   0.00000  -0.00049   0.00158   0.00109  -1.63940
   D82        1.39300   0.00002  -0.00078   0.00213   0.00134   1.39434
   D83        0.47444  -0.00001  -0.00040   0.00157   0.00117   0.47561
   D84       -2.77526   0.00001  -0.00069   0.00212   0.00142  -2.77384
   D85        2.50343  -0.00001  -0.00052   0.00163   0.00110   2.50453
   D86       -0.74627   0.00002  -0.00082   0.00217   0.00136  -0.74492
   D87        3.03192   0.00002  -0.00031   0.00028  -0.00003   3.03189
   D88       -0.13008   0.00002  -0.00037   0.00056   0.00019  -0.12989
   D89       -0.01615   0.00000  -0.00004  -0.00020  -0.00024  -0.01640
   D90        3.10504   0.00000  -0.00011   0.00008  -0.00003   3.10502
   D91       -3.04929  -0.00001   0.00009  -0.00002   0.00008  -3.04921
   D92        0.10972  -0.00001   0.00118  -0.00053   0.00065   0.11037
   D93        0.00923   0.00001  -0.00011   0.00040   0.00028   0.00951
   D94       -3.11495   0.00000   0.00097  -0.00011   0.00085  -3.11409
   D95        0.01736  -0.00001   0.00018  -0.00006   0.00012   0.01748
   D96       -2.73222  -0.00005  -0.00164  -0.00111  -0.00275  -2.73497
   D97       -3.10554   0.00000   0.00024  -0.00032  -0.00008  -3.10563
   D98        0.42806  -0.00005  -0.00158  -0.00137  -0.00295   0.42511
   D99        0.00131  -0.00001   0.00023  -0.00046  -0.00022   0.00109
   D100       3.12737  -0.00001  -0.00022  -0.00039  -0.00061   3.12676
   D101       3.12548  -0.00001  -0.00085   0.00005  -0.00080   3.12468
   D102      -0.03165  -0.00001  -0.00130   0.00012  -0.00119  -0.03284
   D103      -0.01125   0.00001  -0.00025   0.00032   0.00007  -0.01118
   D104       2.74095   0.00003   0.00166   0.00121   0.00287   2.74382
   D105      -3.13703   0.00001   0.00021   0.00025   0.00046  -3.13657
   D106      -0.38484   0.00003   0.00212   0.00115   0.00327  -0.38157
   D107       1.20764  -0.00001   0.00052  -0.00133  -0.00081   1.20684
   D108      -3.09383   0.00003   0.00046  -0.00079  -0.00034  -3.09416
   D109      -0.69409   0.00005   0.00201  -0.00102   0.00099  -0.69311
   D110      -1.47559  -0.00004  -0.00159  -0.00243  -0.00403  -1.47962
   D111       0.50612   0.00000  -0.00166  -0.00190  -0.00356   0.50256
   D112       2.90586   0.00002  -0.00011  -0.00213  -0.00223   2.90362
   D113      -0.80363  -0.00002  -0.00115  -0.00033  -0.00149  -0.80511
   D114       1.88156  -0.00008   0.00076   0.00124   0.00200   1.88356
   D115       2.90570   0.00001  -0.00008   0.00252   0.00245   2.90814
   D116       0.15263   0.00006  -0.00177   0.00122  -0.00056   0.15207
   D117       2.83627   0.00004  -0.00039  -0.00112  -0.00151   2.83475
   D118       0.94071   0.00004   0.00024  -0.00150  -0.00126   0.93945
   D119      -1.35001  -0.00001  -0.00097  -0.00173  -0.00269  -1.35270
   D120      -0.75492   0.00001   0.00176   0.00042   0.00219  -0.75273
   D121      -2.65047   0.00001   0.00240   0.00005   0.00244  -2.64804
   D122       1.34199  -0.00003   0.00119  -0.00018   0.00101   1.34299
   D123       3.07380  -0.00001  -0.00053  -0.00026  -0.00079   3.07301
   D124       1.02623   0.00001  -0.00054  -0.00026  -0.00080   1.02543
   D125      -1.10108   0.00000  -0.00054  -0.00030  -0.00084  -1.10192
   D126      -1.09861   0.00000  -0.00040  -0.00018  -0.00058  -1.09919
   D127       3.13701   0.00001  -0.00041  -0.00018  -0.00059   3.13642
   D128       1.00970   0.00000  -0.00041  -0.00023  -0.00063   1.00906
   D129       0.97992  -0.00001  -0.00047  -0.00021  -0.00068   0.97924
   D130      -1.06765   0.00000  -0.00047  -0.00022  -0.00069  -1.06833
   D131       3.08822   0.00000  -0.00047  -0.00026  -0.00073   3.08750
   D132      -1.11681  -0.00003  -0.00022  -0.00018  -0.00040  -1.11722
   D133       3.09371  -0.00002  -0.00034  -0.00010  -0.00044   3.09327
   D134       1.00740  -0.00002  -0.00036  -0.00010  -0.00045   1.00694
   D135       1.01298  -0.00001  -0.00024  -0.00023  -0.00047   1.01251
   D136      -1.05968   0.00000  -0.00036  -0.00015  -0.00050  -1.06018
   D137       3.13719   0.00000  -0.00037  -0.00015  -0.00052   3.13667
   D138       3.02711  -0.00001  -0.00028  -0.00018  -0.00046   3.02664
   D139       0.95444   0.00000  -0.00039  -0.00010  -0.00049   0.95395
   D140      -1.13187   0.00000  -0.00041  -0.00010  -0.00051  -1.13238
   D141       1.26002  -0.00005   0.00010  -0.00074  -0.00064   1.25939
   D142      -1.81623  -0.00006   0.00000  -0.00064  -0.00064  -1.81687
   D143      -2.90476  -0.00001  -0.00002  -0.00070  -0.00072  -2.90548
   D144       0.30217  -0.00003  -0.00012  -0.00061  -0.00072   0.30145
   D145      -0.83539  -0.00002   0.00010  -0.00074  -0.00063  -0.83603
   D146       2.37154  -0.00003   0.00000  -0.00064  -0.00064   2.37090
   D147      -2.89241   0.00009  -0.00061   0.00027  -0.00034  -2.89275
   D148       0.18129   0.00010  -0.00050   0.00017  -0.00033   0.18096
   D149       2.84230   0.00007   0.00006  -0.00012  -0.00006   2.84224
   D150      -0.05967   0.00000  -0.00023  -0.00009  -0.00031  -0.05999
   D151      -0.23137   0.00006  -0.00005  -0.00003  -0.00008  -0.23144
   D152      -3.13333  -0.00001  -0.00033   0.00000  -0.00033  -3.13366
   D153       1.72813   0.00014  -0.00033  -0.00010  -0.00043   1.72770
   D154      -2.73579   0.00010  -0.00160  -0.00002  -0.00162  -2.73741
   D155      -0.38338   0.00015  -0.00040   0.00011  -0.00029  -0.38368
         Item               Value     Threshold  Converged?
 Maximum Force            0.000366     0.000450     YES
 RMS     Force            0.000039     0.000300     YES
 Maximum Displacement     0.020202     0.001800     NO 
 RMS     Displacement     0.002991     0.001200     NO 
 Predicted change in Energy=-9.635386D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.166171    0.760190    1.008920
      2          6           0       -4.595851    1.426426   -0.318131
      3          6           0       -4.724742    0.441044   -1.516323
      4          6           0       -3.429147   -0.297197   -1.802394
      5          8           0       -2.457102    0.431801   -2.360205
      6          8           0       -3.273968   -1.516578   -1.493176
      7          6           0       -1.293800    5.016642    1.784769
      8          6           0       -0.844881    4.572134    0.373116
      9          6           0       -0.257896    3.190447    0.363281
     10          6           0       -0.487574    2.084510   -0.437524
     11          7           0        0.713843    2.776907    1.288728
     12          6           0        1.039938    1.473040    1.036467
     13          7           0        0.329769    1.023416   -0.010280
     14          6           0        6.020155    1.197922    1.217730
     15          6           0        5.959205   -0.243484    0.635971
     16          6           0        4.737336   -0.469292   -0.210757
     17          6           0        3.486982   -0.988553    0.086762
     18          7           0        4.635972   -0.037680   -1.542832
     19          6           0        3.368613   -0.285398   -1.999791
     20          7           0        2.641210   -0.856382   -1.027071
     21          1           0       -4.833554   -0.071264    1.269811
     22          1           0       -4.190553    1.486155    1.831982
     23          1           0       -3.144887    0.366257    0.936263
     24          1           0       -5.572326    1.911493   -0.185101
     25          1           0       -3.881991    2.217958   -0.584436
     26          1           0       -5.496908   -0.305888   -1.304580
     27          1           0       -5.012584    1.004556   -2.411832
     28          1           0       -2.016476    4.311592    2.212189
     29          1           0       -1.769324    6.002706    1.738641
     30          1           0       -0.446924    5.103895    2.479833
     31          1           0       -1.699962    4.585499   -0.311144
     32          1           0       -0.118456    5.295488   -0.025315
     33          1           0       -1.177610    1.967964   -1.259609
     34          1           0        1.089842    3.346514    2.035936
     35          1           0        1.764135    0.910196    1.601436
     36          1           0        6.041649    1.953551    0.422345
     37          1           0        5.151187    1.397840    1.856269
     38          1           0        6.924402    1.322113    1.824364
     39          1           0        5.954417   -0.967020    1.458789
     40          1           0        6.868444   -0.443355    0.052569
     41          1           0        3.149904   -1.453505    0.999501
     42          1           0        5.385580    0.375372   -2.084636
     43          1           0        3.017420   -0.038820   -2.989169
     44          8           0       -0.333976   -0.706124   -2.646179
     45          1           0       -0.222540   -1.289873   -3.415561
     46          1           0       -1.484135   -0.120065   -2.571856
     47          6           0       -2.361045   -1.740364    3.237367
     48          1           0       -2.480862   -1.195788    2.296127
     49          1           0       -3.184441   -2.463228    3.318943
     50          1           0       -2.473753   -1.020440    4.057251
     51          6           0       -0.987209   -2.443549    3.326642
     52          1           0       -0.875836   -2.919159    4.309722
     53          1           0       -0.183454   -1.700039    3.237150
     54          6           0       -0.766278   -3.543642    2.242836
     55          1           0       -1.487004   -4.357835    2.386784
     56          1           0        0.243029   -3.958603    2.340510
     57          6           0       -0.915281   -2.944829    0.857461
     58          8           0        0.013255   -2.162636    0.416697
     59          7           0       -2.037358   -3.185651    0.169708
     60          1           0       -2.335319   -2.622936   -0.653785
     61          1           0       -2.736290   -3.802825    0.566331
     62         30           0        0.565711   -0.816025   -0.941300
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1727176      0.1078052      0.0917991
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2960.0987034862 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19698 LenP2D=   74104.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.66D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000011    0.000060   -0.000152 Ang=   0.02 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48717748     A.U. after    9 cycles
            NFock=  9  Conv=0.38D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19698 LenP2D=   74104.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000020561    0.000012379   -0.000004175
      3        6          -0.000011289   -0.000003266    0.000015036
      4        6           0.000092550    0.000102894   -0.000032272
      5        8          -0.000091502    0.000004746    0.000003238
      6        8           0.000019786    0.000040947    0.000026494
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000002082    0.000012864   -0.000019375
      9        6           0.000053808   -0.000002307    0.000054914
     10        6           0.000021772    0.000002957    0.000006945
     11        7          -0.000073864    0.000031777   -0.000012383
     12        6           0.000031688   -0.000068585   -0.000021029
     13        7          -0.000048260    0.000040262    0.000008264
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000019055   -0.000075886   -0.000007642
     16        6           0.000022691    0.000068691   -0.000034459
     17        6          -0.000021678   -0.000068108   -0.000002601
     18        7          -0.000019069   -0.000050314    0.000015220
     19        6           0.000047655   -0.000029945   -0.000011982
     20        7          -0.000048700    0.000086733   -0.000007360
     21        1          -0.000008504   -0.000009081    0.000000766
     22        1          -0.000005173   -0.000005086   -0.000002710
     23        1           0.000005671   -0.000003355   -0.000000525
     24        1          -0.000000819   -0.000005211    0.000002198
     25        1           0.000009719   -0.000007740   -0.000003245
     26        1           0.000009154   -0.000004343    0.000003654
     27        1           0.000003769    0.000010654   -0.000001488
     28        1           0.000005201    0.000006880   -0.000006212
     29        1           0.000003745    0.000006618    0.000007509
     30        1          -0.000009976    0.000002126    0.000002483
     31        1          -0.000004968   -0.000012754    0.000013775
     32        1          -0.000012516   -0.000005685    0.000003121
     33        1           0.000003483   -0.000011086    0.000009661
     34        1           0.000000781   -0.000006615    0.000001295
     35        1           0.000002065    0.000010934   -0.000004685
     36        1          -0.000002587   -0.000001991   -0.000006941
     37        1          -0.000003452   -0.000001012   -0.000000261
     38        1          -0.000009678   -0.000007246   -0.000008064
     39        1          -0.000013441   -0.000000453    0.000001852
     40        1          -0.000005863    0.000010769   -0.000006176
     41        1          -0.000004613    0.000026972    0.000018937
     42        1          -0.000008205    0.000031200   -0.000000758
     43        1          -0.000001853    0.000011408   -0.000001249
     44        8           0.000059600    0.000118384   -0.000121176
     45        1           0.000002520   -0.000007538    0.000064702
     46        1          -0.000056869   -0.000171251    0.000087719
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000018513   -0.000015796    0.000022162
     49        1           0.000078027    0.000026800   -0.000009707
     50        1           0.000027870   -0.000010683    0.000002301
     51        6           0.000026872   -0.000042604    0.000062887
     52        1           0.000008174    0.000014124   -0.000058286
     53        1          -0.000073898   -0.000022826   -0.000001184
     54        6           0.000021462    0.000069733   -0.000010513
     55        1          -0.000006237   -0.000006365   -0.000004195
     56        1          -0.000013812    0.000001093   -0.000001766
     57        6          -0.000036740   -0.000255187   -0.000007565
     58        8           0.000000492    0.000405670    0.000102039
     59        7          -0.000084975   -0.000067800   -0.000008471
     60        1           0.000035788   -0.000056055   -0.000002711
     61        1          -0.000017266    0.000002886   -0.000008259
     62       30           0.000117955   -0.000200908   -0.000072944
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000405670 RMS     0.000052899

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000227466 RMS     0.000033758
 Search for a local minimum.
 Step number  89 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   79   80   81   82   83
                                                     84   85   86   87   88
                                                     89
 DE= -1.10D-06 DEPred=-9.64D-07 R= 1.14D+00
 TightC=F SS=  1.41D+00  RLast= 2.34D-02 DXNew= 1.8981D+00 7.0216D-02
 Trust test= 1.14D+00 RLast= 2.34D-02 DXMaxT set to 1.13D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0 -1  0  0  0
 ITU=  0  0  0 -1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0 -1  1  1  1  0  1  0  1  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00048   0.00105   0.00153   0.00244   0.00256
     Eigenvalues ---    0.00266   0.00301   0.00345   0.00363   0.00396
     Eigenvalues ---    0.00547   0.00689   0.00784   0.01080   0.01194
     Eigenvalues ---    0.01451   0.01672   0.01852   0.02025   0.02169
     Eigenvalues ---    0.02286   0.02317   0.02391   0.02431   0.02495
     Eigenvalues ---    0.02562   0.02721   0.02743   0.03050   0.03157
     Eigenvalues ---    0.03254   0.03379   0.03466   0.03726   0.03779
     Eigenvalues ---    0.03941   0.04045   0.04177   0.04273   0.04569
     Eigenvalues ---    0.04674   0.04757   0.04912   0.05047   0.05287
     Eigenvalues ---    0.05340   0.05357   0.05397   0.05453   0.05458
     Eigenvalues ---    0.05513   0.05562   0.05577   0.05612   0.05641
     Eigenvalues ---    0.05873   0.06734   0.07431   0.07974   0.08563
     Eigenvalues ---    0.08674   0.08914   0.09119   0.09429   0.09564
     Eigenvalues ---    0.09978   0.10232   0.11779   0.11842   0.12436
     Eigenvalues ---    0.12529   0.12901   0.12938   0.13189   0.13640
     Eigenvalues ---    0.14122   0.14858   0.15444   0.15645   0.15809
     Eigenvalues ---    0.15902   0.15938   0.15991   0.15994   0.16005
     Eigenvalues ---    0.16008   0.16009   0.16024   0.16041   0.16060
     Eigenvalues ---    0.16078   0.16089   0.16107   0.16258   0.16473
     Eigenvalues ---    0.16530   0.16997   0.17918   0.18011   0.19113
     Eigenvalues ---    0.19664   0.20930   0.21365   0.22013   0.22671
     Eigenvalues ---    0.22761   0.22921   0.23384   0.23967   0.24064
     Eigenvalues ---    0.24414   0.24848   0.25064   0.26000   0.27340
     Eigenvalues ---    0.28252   0.28433   0.29125   0.29501   0.29890
     Eigenvalues ---    0.30175   0.30858   0.32285   0.32560   0.33474
     Eigenvalues ---    0.34172   0.36706   0.36872   0.36977   0.37050
     Eigenvalues ---    0.37160   0.37201   0.37207   0.37214   0.37217
     Eigenvalues ---    0.37222   0.37227   0.37229   0.37235   0.37239
     Eigenvalues ---    0.37244   0.37254   0.37258   0.37266   0.37270
     Eigenvalues ---    0.37287   0.37313   0.37341   0.37458   0.37680
     Eigenvalues ---    0.37770   0.38113   0.38951   0.40143   0.42523
     Eigenvalues ---    0.43749   0.44128   0.46109   0.47335   0.47514
     Eigenvalues ---    0.47710   0.47807   0.49264   0.50642   0.51552
     Eigenvalues ---    0.57675   0.59478   0.59936   0.60032   0.61343
     Eigenvalues ---    0.63353   0.66640   0.84902   3.854521000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    89   88   87   86   85
 RFO step:  Lambda=-3.85149538D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.29378    0.04421   -0.52016    0.03167    0.15050
 Iteration  1 RMS(Cart)=  0.00231025 RMS(Int)=  0.00000178
 Iteration  2 RMS(Cart)=  0.00000317 RMS(Int)=  0.00000089
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000089
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438   0.00000   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00000   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00001   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383  -0.00002   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117  -0.00001   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691   0.00002   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00002   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937  -0.00003   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560  -0.00003   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00003   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324  -0.00004   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00003   0.00000   0.00000   0.00000   6.28752
    R1        2.92118  -0.00001  -0.00006   0.00003  -0.00004   2.92114
    R2        2.07421   0.00001   0.00001   0.00000   0.00000   2.07422
    R3        2.07444  -0.00001   0.00001  -0.00002  -0.00001   2.07444
    R4        2.07309   0.00001   0.00002   0.00001   0.00003   2.07312
    R5        2.94170  -0.00003   0.00002   0.00001   0.00003   2.94173
    R6        2.07568   0.00000   0.00001  -0.00001   0.00000   2.07568
    R7        2.07615   0.00000  -0.00001   0.00001   0.00000   2.07615
    R8        2.86928   0.00001  -0.00003   0.00000  -0.00003   2.86925
    R9        2.06921   0.00000   0.00002   0.00000   0.00002   2.06923
   R10        2.07210   0.00001  -0.00001   0.00001   0.00000   2.07210
   R11        2.52649  -0.00014   0.00026  -0.00012   0.00014   2.52663
   R12        2.39525  -0.00002  -0.00016  -0.00002  -0.00018   2.39507
   R13        2.15132   0.00006  -0.00050  -0.00052  -0.00103   2.15029
   R14        6.82873   0.00001   0.00293   0.00117   0.00410   6.83283
   R15        2.92259  -0.00001  -0.00003  -0.00005  -0.00008   2.92251
   R16        2.07185  -0.00001  -0.00005   0.00003  -0.00002   2.07183
   R17        2.07059   0.00000   0.00001   0.00000   0.00002   2.07060
   R18        2.07692   0.00000  -0.00002   0.00003   0.00001   2.07693
   R19        2.83692   0.00002   0.00000   0.00003   0.00003   2.83696
   R20        2.06971  -0.00001   0.00000   0.00001   0.00001   2.06971
   R21        2.07842  -0.00001  -0.00001   0.00000  -0.00001   2.07841
   R22        2.61653   0.00002  -0.00005   0.00003  -0.00002   2.61651
   R23        2.65353  -0.00004   0.00004  -0.00006  -0.00002   2.65351
   R24        2.65673  -0.00003   0.00001  -0.00005  -0.00004   2.65669
   R25        2.04017  -0.00001  -0.00002  -0.00002  -0.00003   2.04013
   R26        2.58419   0.00004   0.00004   0.00004   0.00008   2.58427
   R27        1.91241   0.00000  -0.00001   0.00000  -0.00001   1.91240
   R28        2.53687  -0.00002  -0.00002  -0.00001  -0.00004   2.53683
   R29        2.03569  -0.00001  -0.00002  -0.00001  -0.00002   2.03566
   R30        3.92136   0.00003   0.00036   0.00008   0.00045   3.92181
   R31        2.93961   0.00003  -0.00006   0.00007   0.00001   2.93962
   R32        2.07360   0.00000   0.00002   0.00000   0.00002   2.07363
   R33        2.07251   0.00000  -0.00001   0.00000  -0.00001   2.07249
   R34        2.07103  -0.00001   0.00002   0.00000   0.00001   2.07105
   R35        2.84145   0.00000  -0.00002   0.00002   0.00000   2.84144
   R36        2.07057   0.00000   0.00001   0.00000   0.00000   2.07058
   R37        2.07614  -0.00001   0.00002  -0.00001   0.00001   2.07615
   R38        2.61953   0.00002  -0.00003   0.00002   0.00000   2.61952
   R39        2.65302  -0.00002   0.00007  -0.00006   0.00001   2.65303
   R40        2.65466   0.00000  -0.00001  -0.00004  -0.00004   2.65462
   R41        2.03783   0.00001   0.00001  -0.00001   0.00000   2.03784
   R42        2.58856  -0.00002   0.00000   0.00001   0.00001   2.58857
   R43        1.91421   0.00000   0.00001   0.00000   0.00001   1.91421
   R44        2.53626   0.00002   0.00002  -0.00001   0.00001   2.53627
   R45        2.03793   0.00000   0.00001  -0.00001   0.00000   2.03794
   R46        3.92621  -0.00004   0.00017  -0.00018  -0.00001   3.92620
   R47        1.83715  -0.00006   0.00001  -0.00002  -0.00001   1.83714
   R48        2.44342   0.00002   0.00087   0.00099   0.00186   2.44528
   R49        3.64875  -0.00002  -0.00018  -0.00005  -0.00022   3.64853
   R50        2.06737  -0.00003  -0.00004   0.00001  -0.00002   2.06735
   R51        2.07626  -0.00008  -0.00006   0.00000  -0.00006   2.07621
   R52        2.07285  -0.00001  -0.00004   0.00003  -0.00001   2.07285
   R53        2.92136  -0.00003  -0.00009   0.00003  -0.00006   2.92130
   R54        2.07445  -0.00006  -0.00006  -0.00001  -0.00007   2.07438
   R55        2.07598  -0.00007  -0.00009   0.00001  -0.00008   2.07590
   R56        2.94800  -0.00003   0.00000  -0.00002  -0.00002   2.94798
   R57        2.07274   0.00001  -0.00004   0.00003  -0.00001   2.07274
   R58        2.07047  -0.00001  -0.00004   0.00002  -0.00001   2.07045
   R59        2.86594  -0.00005  -0.00008  -0.00003  -0.00011   2.86582
   R60        2.44081   0.00023   0.00025  -0.00005   0.00020   2.44101
   R61        2.52832   0.00008   0.00009   0.00003   0.00012   2.52844
   R62        3.76180   0.00001   0.00007   0.00007   0.00014   3.76193
   R63        1.96710  -0.00003  -0.00022   0.00002  -0.00020   1.96691
   R64        1.91481   0.00001  -0.00001   0.00001   0.00000   1.91480
    A1        1.94069   0.00000  -0.00002  -0.00001  -0.00003   1.94066
    A2        1.93100   0.00000  -0.00003   0.00001  -0.00002   1.93098
    A3        1.93550   0.00000   0.00002   0.00000   0.00002   1.93553
    A4        1.88519   0.00000   0.00001   0.00001   0.00002   1.88520
    A5        1.88575   0.00000  -0.00002  -0.00001  -0.00003   1.88572
    A6        1.88369   0.00000   0.00004   0.00000   0.00004   1.88373
    A7        1.99432  -0.00005   0.00010  -0.00002   0.00008   1.99440
    A8        1.91077   0.00001   0.00000   0.00002   0.00002   1.91079
    A9        1.91558   0.00002  -0.00002   0.00000  -0.00002   1.91556
   A10        1.87460   0.00002  -0.00005  -0.00003  -0.00008   1.87453
   A11        1.89999   0.00001  -0.00006   0.00002  -0.00004   1.89995
   A12        1.86380   0.00000   0.00003   0.00001   0.00004   1.86384
   A13        1.96291   0.00002   0.00003   0.00005   0.00008   1.96299
   A14        1.91914  -0.00002  -0.00005  -0.00001  -0.00006   1.91908
   A15        1.90185   0.00001   0.00000  -0.00003  -0.00003   1.90182
   A16        1.88231  -0.00001   0.00007  -0.00006   0.00002   1.88232
   A17        1.89652  -0.00001  -0.00005   0.00002  -0.00003   1.89649
   A18        1.90009   0.00001   0.00000   0.00002   0.00002   1.90011
   A19        2.01959   0.00006  -0.00015   0.00005  -0.00010   2.01950
   A20        2.12498  -0.00003   0.00026  -0.00004   0.00021   2.12519
   A21        2.13807  -0.00003  -0.00011   0.00000  -0.00011   2.13796
   A22        2.02042   0.00002  -0.00021  -0.00006  -0.00026   2.02016
   A23        1.48393   0.00003  -0.00011   0.00001  -0.00011   1.48383
   A24        1.94157  -0.00001   0.00007   0.00002   0.00009   1.94166
   A25        1.92432   0.00001  -0.00005   0.00002  -0.00003   1.92429
   A26        1.95670   0.00001  -0.00002   0.00004   0.00002   1.95672
   A27        1.88501   0.00000  -0.00004  -0.00001  -0.00005   1.88496
   A28        1.88853   0.00000   0.00012  -0.00002   0.00011   1.88863
   A29        1.86459  -0.00001  -0.00009  -0.00006  -0.00015   1.86445
   A30        1.96492   0.00004   0.00002   0.00006   0.00008   1.96500
   A31        1.91785  -0.00001  -0.00001  -0.00001  -0.00002   1.91783
   A32        1.91064  -0.00002   0.00000  -0.00002  -0.00001   1.91063
   A33        1.88852  -0.00002  -0.00001  -0.00003  -0.00004   1.88848
   A34        1.92270  -0.00001  -0.00002   0.00000  -0.00002   1.92268
   A35        1.85594   0.00001   0.00002  -0.00001   0.00001   1.85595
   A36        2.31049  -0.00003  -0.00004  -0.00009  -0.00013   2.31036
   A37        2.13805   0.00003   0.00004   0.00010   0.00014   2.13819
   A38        1.83458  -0.00001   0.00000  -0.00001  -0.00001   1.83457
   A39        1.90779   0.00001   0.00003   0.00002   0.00005   1.90783
   A40        2.25577   0.00001  -0.00005   0.00000  -0.00005   2.25572
   A41        2.11942  -0.00002   0.00002  -0.00002   0.00000   2.11942
   A42        1.90101   0.00000  -0.00003   0.00000  -0.00003   1.90098
   A43        2.18704   0.00000  -0.00004   0.00002  -0.00002   2.18702
   A44        2.19477  -0.00001   0.00006  -0.00002   0.00004   2.19482
   A45        1.91456   0.00000   0.00002   0.00000   0.00002   1.91457
   A46        2.16728   0.00000   0.00001  -0.00005  -0.00005   2.16724
   A47        2.20133   0.00001  -0.00003   0.00006   0.00003   2.20136
   A48        1.86682   0.00000  -0.00002  -0.00001  -0.00003   1.86680
   A49        2.21279   0.00006  -0.00007   0.00002  -0.00005   2.21275
   A50        2.19762  -0.00006   0.00009  -0.00004   0.00005   2.19767
   A51        1.94740  -0.00001   0.00001  -0.00002  -0.00001   1.94740
   A52        1.93436   0.00000   0.00003  -0.00001   0.00002   1.93438
   A53        1.92233  -0.00001   0.00001  -0.00001   0.00000   1.92234
   A54        1.88812   0.00000  -0.00004   0.00000  -0.00005   1.88807
   A55        1.88287   0.00001  -0.00002   0.00001   0.00000   1.88286
   A56        1.88684   0.00000   0.00000   0.00003   0.00003   1.88687
   A57        1.96231   0.00001   0.00000   0.00002   0.00001   1.96233
   A58        1.90838   0.00000   0.00002   0.00001   0.00003   1.90840
   A59        1.91213  -0.00001   0.00003  -0.00004   0.00000   1.91212
   A60        1.89669  -0.00001   0.00001  -0.00004  -0.00003   1.89667
   A61        1.92428   0.00000  -0.00004   0.00001  -0.00002   1.92426
   A62        1.85694   0.00001  -0.00002   0.00004   0.00001   1.85695
   A63        2.30282  -0.00003   0.00009  -0.00009   0.00000   2.30281
   A64        2.14934   0.00003  -0.00007   0.00011   0.00004   2.14938
   A65        1.82728   0.00000  -0.00001   0.00000  -0.00001   1.82727
   A66        1.91521  -0.00001   0.00001   0.00000   0.00001   1.91522
   A67        2.24608  -0.00001   0.00003  -0.00006  -0.00003   2.24605
   A68        2.12172   0.00001  -0.00004   0.00006   0.00002   2.12174
   A69        1.90469   0.00001   0.00000   0.00000   0.00000   1.90469
   A70        2.18883   0.00000  -0.00007   0.00004  -0.00003   2.18881
   A71        2.18951  -0.00001   0.00006  -0.00004   0.00002   2.18953
   A72        1.91410   0.00000  -0.00001   0.00000  -0.00001   1.91409
   A73        2.17244   0.00000   0.00001  -0.00001   0.00000   2.17244
   A74        2.19653   0.00000   0.00000   0.00000   0.00000   2.19653
   A75        1.86332  -0.00001   0.00001  -0.00001   0.00001   1.86333
   A76        2.17795   0.00000   0.00014   0.00024   0.00038   2.17833
   A77        2.16889   0.00002   0.00032   0.00008   0.00039   2.16928
   A78        2.00381   0.00006   0.00073   0.00016   0.00089   2.00470
   A79        2.22837  -0.00003   0.00009  -0.00018  -0.00009   2.22828
   A80        1.97091  -0.00004  -0.00035   0.00019  -0.00015   1.97076
   A81        1.06999  -0.00006  -0.00160  -0.00072  -0.00232   1.06767
   A82        3.00472   0.00002   0.00002  -0.00019  -0.00016   3.00456
   A83        1.88525   0.00000   0.00010  -0.00004   0.00006   1.88532
   A84        1.88086   0.00001  -0.00004   0.00005   0.00001   1.88087
   A85        1.95351   0.00003   0.00002   0.00001   0.00003   1.95354
   A86        1.87476   0.00003  -0.00008   0.00007  -0.00002   1.87475
   A87        1.94169  -0.00004  -0.00005  -0.00002  -0.00007   1.94161
   A88        1.92483  -0.00004   0.00005  -0.00006  -0.00001   1.92482
   A89        1.91660   0.00001   0.00000   0.00005   0.00005   1.91665
   A90        1.91521  -0.00005  -0.00007  -0.00011  -0.00017   1.91503
   A91        1.98941   0.00005   0.00005   0.00001   0.00007   1.98948
   A92        1.86707   0.00001   0.00002   0.00002   0.00004   1.86711
   A93        1.87787  -0.00003  -0.00004   0.00001  -0.00003   1.87784
   A94        1.89342   0.00001   0.00003   0.00002   0.00005   1.89347
   A95        1.91689   0.00002  -0.00005   0.00004  -0.00001   1.91688
   A96        1.91304  -0.00002  -0.00002   0.00000  -0.00002   1.91302
   A97        1.92014   0.00001   0.00009  -0.00001   0.00008   1.92022
   A98        1.88859   0.00000   0.00005  -0.00003   0.00001   1.88861
   A99        1.92668  -0.00002  -0.00006  -0.00006  -0.00012   1.92656
   A100       1.89809   0.00001  -0.00002   0.00008   0.00006   1.89815
   A101       2.07169  -0.00010   0.00010  -0.00003   0.00007   2.07176
   A102       2.07247  -0.00003   0.00007   0.00001   0.00007   2.07255
   A103       2.13708   0.00013  -0.00017   0.00001  -0.00016   2.13692
   A104       2.57171   0.00022   0.00002  -0.00029  -0.00027   2.57144
   A105       2.15246  -0.00001  -0.00028  -0.00008  -0.00035   2.15211
   A106       2.07935   0.00002   0.00014   0.00006   0.00020   2.07955
   A107       2.02804  -0.00001   0.00020   0.00003   0.00023   2.02827
   A108       1.72068   0.00000  -0.00064   0.00009  -0.00055   1.72013
   A109       1.86787   0.00000   0.00014   0.00020   0.00034   1.86821
   A110       1.83591  -0.00003  -0.00077  -0.00070  -0.00146   1.83444
   A111       2.01543   0.00000   0.00029  -0.00027   0.00002   2.01545
   A112       1.86738   0.00000   0.00007   0.00019   0.00026   1.86765
   A113       2.10777   0.00002   0.00054   0.00037   0.00091   2.10868
    D1       -0.94849   0.00000   0.00111   0.00016   0.00127  -0.94721
    D2        1.15462  -0.00001   0.00111   0.00013   0.00124   1.15586
    D3       -3.08815   0.00001   0.00113   0.00015   0.00128  -3.08687
    D4       -3.04340   0.00000   0.00113   0.00016   0.00129  -3.04212
    D5       -0.94030   0.00000   0.00113   0.00012   0.00125  -0.93904
    D6        1.10012   0.00001   0.00115   0.00015   0.00130   1.10141
    D7        1.15015   0.00000   0.00108   0.00015   0.00123   1.15138
    D8       -3.02993  -0.00001   0.00108   0.00012   0.00120  -3.02873
    D9       -0.98951   0.00001   0.00111   0.00014   0.00124  -0.98827
   D10       -1.01843   0.00000   0.00026  -0.00018   0.00008  -1.01835
   D11        1.07948  -0.00001   0.00033  -0.00022   0.00011   1.07958
   D12       -3.12242  -0.00001   0.00030  -0.00022   0.00008  -3.12234
   D13       -3.14155   0.00001   0.00023  -0.00017   0.00006  -3.14149
   D14       -1.04365   0.00000   0.00031  -0.00022   0.00009  -1.04356
   D15        1.03764   0.00000   0.00028  -0.00021   0.00007   1.03771
   D16        1.12970   0.00000   0.00025  -0.00017   0.00008   1.12978
   D17       -3.05558  -0.00001   0.00032  -0.00022   0.00011  -3.05548
   D18       -0.97429  -0.00001   0.00029  -0.00021   0.00008  -0.97421
   D19       -1.26580  -0.00004  -0.00095  -0.00045  -0.00140  -1.26721
   D20        1.84126  -0.00002  -0.00100  -0.00019  -0.00119   1.84007
   D21        2.89832  -0.00002  -0.00095  -0.00043  -0.00139   2.89694
   D22       -0.27779  -0.00001  -0.00101  -0.00017  -0.00118  -0.27897
   D23        0.84126  -0.00002  -0.00097  -0.00044  -0.00141   0.83985
   D24       -2.33486  -0.00001  -0.00102  -0.00018  -0.00120  -2.33606
   D25        3.13817   0.00003   0.00007  -0.00030  -0.00022   3.13795
   D26        0.03139   0.00002   0.00012  -0.00056  -0.00044   0.03095
   D27        2.97879  -0.00002   0.00008   0.00027   0.00035   2.97913
   D28       -0.19969   0.00000   0.00002   0.00055   0.00057  -0.19912
   D29       -1.51387   0.00002  -0.00178   0.00084  -0.00094  -1.51481
   D30        1.04279   0.00002   0.00085   0.00021   0.00106   1.04386
   D31       -0.99205   0.00000   0.00126  -0.00031   0.00095  -0.99110
   D32        1.11418   0.00000   0.00126  -0.00032   0.00094   1.11513
   D33       -3.13685   0.00000   0.00128  -0.00034   0.00094  -3.13592
   D34       -3.08290   0.00000   0.00130  -0.00032   0.00098  -3.08192
   D35       -0.97666   0.00000   0.00129  -0.00033   0.00097  -0.97570
   D36        1.05549   0.00000   0.00131  -0.00035   0.00096   1.05645
   D37        1.12529   0.00000   0.00146  -0.00029   0.00117   1.12646
   D38       -3.05166   0.00000   0.00145  -0.00029   0.00116  -3.05050
   D39       -1.01951   0.00000   0.00147  -0.00032   0.00115  -1.01836
   D40        2.29228   0.00002   0.00212   0.00183   0.00396   2.29623
   D41       -0.83548   0.00001   0.00193   0.00167   0.00359  -0.83189
   D42        0.16929   0.00001   0.00213   0.00183   0.00396   0.17325
   D43       -2.95846   0.00001   0.00193   0.00167   0.00360  -2.95487
   D44       -1.85288   0.00001   0.00212   0.00185   0.00398  -1.84890
   D45        1.30255   0.00001   0.00193   0.00169   0.00361   1.30616
   D46       -3.13244  -0.00002  -0.00014  -0.00043  -0.00057  -3.13301
   D47       -0.01284   0.00000  -0.00037  -0.00049  -0.00086  -0.01370
   D48       -0.00293  -0.00001   0.00004  -0.00029  -0.00025  -0.00319
   D49        3.11666   0.00000  -0.00019  -0.00034  -0.00054   3.11613
   D50        3.13072   0.00002   0.00013   0.00046   0.00059   3.13131
   D51        0.01680   0.00000   0.00055   0.00018   0.00074   0.01754
   D52       -0.00028   0.00002  -0.00002   0.00034   0.00031   0.00003
   D53       -3.11420   0.00000   0.00040   0.00006   0.00046  -3.11374
   D54        0.00513   0.00001  -0.00003   0.00014   0.00010   0.00523
   D55       -3.02441   0.00002  -0.00003   0.00038   0.00036  -3.02405
   D56       -3.11650  -0.00001   0.00017   0.00019   0.00036  -3.11614
   D57        0.13715   0.00001   0.00018   0.00043   0.00061   0.13776
   D58        0.00356  -0.00001   0.00000  -0.00026  -0.00026   0.00330
   D59        3.14039  -0.00001   0.00009  -0.00015  -0.00006   3.14034
   D60        3.11732   0.00000  -0.00043   0.00002  -0.00041   3.11691
   D61       -0.02903   0.00000  -0.00034   0.00013  -0.00020  -0.02923
   D62       -0.00528   0.00000   0.00002   0.00008   0.00010  -0.00518
   D63        3.02550   0.00000   0.00000  -0.00016  -0.00016   3.02534
   D64        3.14118   0.00000  -0.00007  -0.00004  -0.00011   3.14107
   D65       -0.11122   0.00000  -0.00009  -0.00027  -0.00037  -0.11159
   D66        2.24353  -0.00001  -0.00096  -0.00211  -0.00307   2.24046
   D67        0.14779  -0.00001  -0.00105  -0.00192  -0.00297   0.14483
   D68       -2.11420  -0.00002  -0.00131  -0.00205  -0.00336  -2.11756
   D69       -0.76561   0.00000  -0.00094  -0.00182  -0.00276  -0.76838
   D70       -2.86135   0.00000  -0.00103  -0.00164  -0.00266  -2.86401
   D71        1.15985  -0.00001  -0.00129  -0.00177  -0.00305   1.15679
   D72       -1.04799   0.00000   0.00008  -0.00014  -0.00005  -1.04804
   D73        3.12689   0.00000   0.00006  -0.00011  -0.00005   3.12684
   D74        1.09811   0.00000   0.00006  -0.00014  -0.00008   1.09803
   D75        1.05738   0.00000   0.00006  -0.00016  -0.00010   1.05728
   D76       -1.05093   0.00000   0.00003  -0.00013  -0.00010  -1.05102
   D77       -3.07971   0.00000   0.00003  -0.00016  -0.00013  -3.07984
   D78       -3.13861   0.00000   0.00009  -0.00014  -0.00005  -3.13866
   D79        1.03627   0.00000   0.00007  -0.00011  -0.00004   1.03623
   D80       -0.99251   0.00000   0.00006  -0.00014  -0.00007  -0.99259
   D81       -1.63940   0.00000  -0.00089  -0.00022  -0.00110  -1.64050
   D82        1.39434   0.00001  -0.00078   0.00007  -0.00071   1.39362
   D83        0.47561  -0.00001  -0.00086  -0.00022  -0.00108   0.47453
   D84       -2.77384   0.00001  -0.00076   0.00007  -0.00069  -2.77453
   D85        2.50453   0.00000  -0.00090  -0.00019  -0.00109   2.50344
   D86       -0.74492   0.00001  -0.00080   0.00009  -0.00070  -0.74562
   D87        3.03189   0.00002   0.00017   0.00011   0.00028   3.03217
   D88       -0.12989   0.00002   0.00039   0.00030   0.00069  -0.12920
   D89       -0.01640   0.00001   0.00009  -0.00015  -0.00006  -0.01645
   D90        3.10502   0.00001   0.00031   0.00005   0.00035   3.10537
   D91       -3.04921  -0.00002  -0.00024  -0.00026  -0.00050  -3.04972
   D92        0.11037  -0.00002   0.00027  -0.00050  -0.00024   0.11014
   D93        0.00951  -0.00001  -0.00016  -0.00005  -0.00021   0.00930
   D94       -3.11409  -0.00001   0.00035  -0.00029   0.00006  -3.11403
   D95        0.01748   0.00000   0.00002   0.00029   0.00030   0.01778
   D96       -2.73497  -0.00003  -0.00125  -0.00050  -0.00175  -2.73672
   D97       -3.10563   0.00000  -0.00018   0.00011  -0.00007  -3.10570
   D98        0.42511  -0.00003  -0.00145  -0.00068  -0.00213   0.42298
   D99        0.00109   0.00001   0.00018   0.00023   0.00041   0.00150
   D100       3.12676   0.00000  -0.00027  -0.00005  -0.00032   3.12644
   D101       3.12468   0.00001  -0.00034   0.00048   0.00014   3.12482
   D102      -0.03284   0.00000  -0.00078   0.00020  -0.00059  -0.03342
   D103      -0.01118   0.00000  -0.00012  -0.00032  -0.00043  -0.01161
   D104       2.74382   0.00002   0.00109   0.00051   0.00161   2.74543
   D105      -3.13657   0.00000   0.00034  -0.00003   0.00031  -3.13626
   D106      -0.38157   0.00002   0.00155   0.00080   0.00235  -0.37923
   D107       1.20684   0.00001   0.00045  -0.00033   0.00012   1.20696
   D108      -3.09416   0.00001   0.00034  -0.00014   0.00020  -3.09396
   D109      -0.69311   0.00004   0.00150   0.00034   0.00184  -0.69127
   D110      -1.47962  -0.00002  -0.00096  -0.00124  -0.00220  -1.48182
   D111       0.50256  -0.00001  -0.00107  -0.00105  -0.00212   0.50044
   D112       2.90362   0.00002   0.00009  -0.00057  -0.00049   2.90313
   D113      -0.80511   0.00001  -0.00053  -0.00036  -0.00090  -0.80601
   D114       1.88356  -0.00003   0.00067   0.00018   0.00085   1.88442
   D115       2.90814   0.00001   0.00371   0.00048   0.00420   2.91234
   D116       0.15207   0.00004   0.00262   0.00012   0.00274   0.15481
   D117       2.83475   0.00004  -0.00115   0.00007  -0.00108   2.83367
   D118       0.93945   0.00004  -0.00060  -0.00003  -0.00063   0.93882
   D119      -1.35270   0.00001  -0.00170  -0.00045  -0.00215  -1.35485
   D120      -0.75273   0.00002   0.00026   0.00060   0.00086  -0.75187
   D121      -2.64804   0.00002   0.00081   0.00050   0.00131  -2.64672
   D122       1.34299  -0.00001  -0.00028   0.00008  -0.00020   1.34279
   D123       3.07301   0.00000  -0.00040   0.00021  -0.00019   3.07282
   D124       1.02543   0.00001  -0.00039   0.00022  -0.00017   1.02526
   D125      -1.10192   0.00000  -0.00042   0.00027  -0.00015  -1.10208
   D126      -1.09919   0.00000  -0.00029   0.00015  -0.00014  -1.09933
   D127       3.13642   0.00001  -0.00028   0.00016  -0.00012   3.13630
   D128       1.00906   0.00000  -0.00031   0.00021  -0.00010   1.00896
   D129       0.97924  -0.00001  -0.00040   0.00018  -0.00021   0.97903
   D130      -1.06833   0.00000  -0.00038   0.00019  -0.00019  -1.06853
   D131       3.08750   0.00000  -0.00041   0.00024  -0.00017   3.08732
   D132      -1.11722  -0.00002  -0.00010  -0.00054  -0.00064  -1.11785
   D133       3.09327  -0.00002  -0.00012  -0.00052  -0.00064   3.09264
   D134       1.00694  -0.00002  -0.00014  -0.00060  -0.00075   1.00620
   D135       1.01251   0.00000  -0.00009  -0.00046  -0.00055   1.01196
   D136      -1.06018   0.00000  -0.00011  -0.00044  -0.00055  -1.06073
   D137       3.13667   0.00000  -0.00014  -0.00052  -0.00066   3.13601
   D138       3.02664   0.00000  -0.00007  -0.00042  -0.00050   3.02615
   D139       0.95395   0.00000  -0.00009  -0.00040  -0.00049   0.95346
   D140      -1.13238   0.00000  -0.00012  -0.00048  -0.00060  -1.13298
   D141       1.25939  -0.00002   0.00020  -0.00052  -0.00032   1.25906
   D142      -1.81687  -0.00004   0.00016  -0.00037  -0.00021  -1.81708
   D143      -2.90548   0.00000   0.00016  -0.00052  -0.00036  -2.90584
   D144       0.30145  -0.00002   0.00012  -0.00037  -0.00025   0.30120
   D145      -0.83603  -0.00001   0.00017  -0.00055  -0.00038  -0.83641
   D146       2.37090  -0.00002   0.00013  -0.00040  -0.00027   2.37063
   D147      -2.89275   0.00012  -0.00030  -0.00042  -0.00072  -2.89348
   D148       0.18096   0.00013  -0.00025  -0.00058  -0.00083   0.18012
   D149       2.84224   0.00005   0.00032  -0.00010   0.00022   2.84246
   D150      -0.05999   0.00001  -0.00003  -0.00015  -0.00019  -0.06017
   D151      -0.23144   0.00005   0.00027   0.00006   0.00033  -0.23111
   D152      -3.13366   0.00000  -0.00008   0.00001  -0.00008  -3.13374
   D153       1.72770   0.00016  -0.00015   0.00030   0.00015   1.72785
   D154      -2.73741   0.00015  -0.00113   0.00021  -0.00093  -2.73833
   D155      -0.38368   0.00017  -0.00005   0.00039   0.00034  -0.38334
         Item               Value     Threshold  Converged?
 Maximum Force            0.000227     0.000450     YES
 RMS     Force            0.000034     0.000300     YES
 Maximum Displacement     0.016415     0.001800     NO 
 RMS     Displacement     0.002310     0.001200     NO 
 Predicted change in Energy=-5.449361D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.165007    0.760829    1.008861
      2          6           0       -4.594676    1.426908   -0.318251
      3          6           0       -4.723775    0.441444   -1.516375
      4          6           0       -3.428391   -0.297118   -1.802492
      5          8           0       -2.456808    0.431349   -2.361984
      6          8           0       -3.272791   -1.516070   -1.492185
      7          6           0       -1.293023    5.017701    1.783833
      8          6           0       -0.844987    4.571332    0.372536
      9          6           0       -0.259278    3.189077    0.363820
     10          6           0       -0.487487    2.083925   -0.438474
     11          7           0        0.709324    2.774031    1.291859
     12          6           0        1.035340    1.470154    1.039323
     13          7           0        0.327879    1.021908   -0.009822
     14          6           0        6.021290    1.199685    1.216680
     15          6           0        5.959198   -0.242166    0.636127
     16          6           0        4.737226   -0.467694   -0.210524
     17          6           0        3.486794   -0.986722    0.087060
     18          7           0        4.635973   -0.036418   -1.542720
     19          6           0        3.368678   -0.284344   -1.999758
     20          7           0        2.641074   -0.854675   -1.026800
     21          1           0       -4.831726   -0.071328    1.269222
     22          1           0       -4.190530    1.486611    1.832045
     23          1           0       -3.143305    0.367862    0.936640
     24          1           0       -5.571102    1.912082   -0.185268
     25          1           0       -3.880721    2.218309   -0.584697
     26          1           0       -5.496119   -0.305282   -1.304512
     27          1           0       -5.011518    1.004965   -2.411910
     28          1           0       -2.015489    4.313322    2.212679
     29          1           0       -1.768529    6.003735    1.736666
     30          1           0       -0.445710    5.106019    2.478238
     31          1           0       -1.700293    4.584793   -0.311446
     32          1           0       -0.118031    5.293608   -0.026865
     33          1           0       -1.175475    1.968475   -1.262404
     34          1           0        1.083283    3.342655    2.040832
     35          1           0        1.757458    0.906339    1.605959
     36          1           0        6.043538    1.954626    0.420645
     37          1           0        5.152392    1.400920    1.854887
     38          1           0        6.925565    1.323627    1.823336
     39          1           0        5.953729   -0.965026    1.459537
     40          1           0        6.868317   -0.443272    0.052953
     41          1           0        3.149552   -1.451126    1.000020
     42          1           0        5.385688    0.376356   -2.084597
     43          1           0        3.017491   -0.037782   -2.989145
     44          8           0       -0.333365   -0.707042   -2.647350
     45          1           0       -0.220390   -1.289916   -3.417165
     46          1           0       -1.484447   -0.120592   -2.573297
     47          6           0       -2.359410   -1.739209    3.237505
     48          1           0       -2.478524   -1.194337    2.296363
     49          1           0       -3.183340   -2.461458    3.318732
     50          1           0       -2.471786   -1.019388    4.057519
     51          6           0       -0.986201   -2.443508    3.327057
     52          1           0       -0.875390   -2.919252    4.310097
     53          1           0       -0.181979   -1.700542    3.237782
     54          6           0       -0.765814   -3.543712    2.243269
     55          1           0       -1.486791   -4.357650    2.387378
     56          1           0        0.243367   -3.958990    2.340817
     57          6           0       -0.914963   -2.945073    0.857901
     58          8           0        0.013530   -2.162816    0.416849
     59          7           0       -2.037171   -3.185857    0.170222
     60          1           0       -2.334715   -2.623149   -0.653294
     61          1           0       -2.736176   -3.803032    0.566713
     62         30           0        0.565485   -0.816918   -0.942162
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1727102      0.1078146      0.0918219
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2960.2255806116 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19698 LenP2D=   74109.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.66D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000016    0.000012   -0.000064 Ang=   0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48717820     A.U. after    8 cycles
            NFock=  8  Conv=0.82D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19698 LenP2D=   74109.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000013237    0.000014681   -0.000016263
      3        6          -0.000015375   -0.000010378    0.000015600
      4        6           0.000107218    0.000147241   -0.000077975
      5        8          -0.000071309   -0.000012499    0.000014094
      6        8          -0.000009262    0.000007698    0.000041355
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000011539    0.000004321   -0.000006647
      9        6           0.000034841   -0.000007526    0.000061706
     10        6           0.000027931   -0.000002025   -0.000008973
     11        7          -0.000046150    0.000022078   -0.000035834
     12        6           0.000003674   -0.000056259    0.000000748
     13        7          -0.000051189    0.000041039   -0.000007851
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000017932   -0.000059037   -0.000013040
     16        6           0.000013290    0.000059733   -0.000036025
     17        6          -0.000029889   -0.000033144    0.000012653
     18        7          -0.000000660   -0.000083967    0.000009995
     19        6           0.000014314    0.000042690    0.000015168
     20        7          -0.000019684   -0.000001707   -0.000043071
     21        1          -0.000009711   -0.000004655    0.000005531
     22        1           0.000000056   -0.000005219   -0.000000895
     23        1          -0.000003256   -0.000000575   -0.000001924
     24        1          -0.000000070   -0.000004666    0.000001372
     25        1           0.000004413   -0.000001995   -0.000001054
     26        1           0.000013490   -0.000003081    0.000004931
     27        1           0.000003974    0.000006515    0.000002036
     28        1          -0.000002882    0.000000473   -0.000004163
     29        1           0.000007647    0.000000756    0.000009470
     30        1          -0.000008797   -0.000002331    0.000005693
     31        1          -0.000002245   -0.000011557    0.000008518
     32        1          -0.000011911   -0.000004258    0.000002559
     33        1           0.000005453   -0.000010480    0.000007063
     34        1           0.000009312   -0.000004609   -0.000003733
     35        1           0.000000756    0.000006743    0.000002219
     36        1          -0.000002057   -0.000006600   -0.000001036
     37        1          -0.000005818   -0.000001990    0.000000616
     38        1          -0.000012460   -0.000007408   -0.000010986
     39        1          -0.000013521    0.000001069    0.000000221
     40        1          -0.000005994    0.000010753   -0.000003121
     41        1           0.000000351    0.000016219    0.000012194
     42        1          -0.000014191    0.000030926   -0.000001129
     43        1           0.000003774   -0.000002358   -0.000001857
     44        8           0.000049305    0.000143187   -0.000098399
     45        1          -0.000026021   -0.000001305    0.000059951
     46        1          -0.000031773   -0.000177093    0.000068903
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000017514   -0.000015895    0.000012806
     49        1           0.000056338    0.000023245   -0.000015787
     50        1           0.000028045   -0.000007497    0.000004852
     51        6           0.000028590   -0.000033901    0.000042344
     52        1           0.000007422    0.000009356   -0.000037379
     53        1          -0.000040944   -0.000016944    0.000000519
     54        6           0.000009643    0.000062868   -0.000004355
     55        1          -0.000006066   -0.000010740    0.000002585
     56        1          -0.000010125   -0.000002212   -0.000002302
     57        6          -0.000008039   -0.000184964   -0.000099874
     58        8          -0.000075098    0.000316041    0.000135333
     59        7           0.000015926   -0.000097233    0.000071554
     60        1           0.000000462   -0.000033257   -0.000033435
     61        1          -0.000012488    0.000011086   -0.000002841
     62       30           0.000119307   -0.000141480   -0.000039707
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000316041 RMS     0.000046635

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000271646 RMS     0.000034026
 Search for a local minimum.
 Step number  90 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   79   80   81   82   83
                                                     84   85   86   87   88
                                                     89   90
 DE= -7.25D-07 DEPred=-5.45D-07 R= 1.33D+00
 Trust test= 1.33D+00 RLast= 1.70D-02 DXMaxT set to 1.13D+00
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0 -1  0  0
 ITU=  0  0  0  0 -1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  0  1  0  1  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00047   0.00097   0.00147   0.00244   0.00256
     Eigenvalues ---    0.00263   0.00301   0.00346   0.00364   0.00376
     Eigenvalues ---    0.00528   0.00665   0.00786   0.01072   0.01199
     Eigenvalues ---    0.01456   0.01667   0.01733   0.02076   0.02184
     Eigenvalues ---    0.02268   0.02299   0.02381   0.02449   0.02506
     Eigenvalues ---    0.02567   0.02717   0.02764   0.03118   0.03243
     Eigenvalues ---    0.03355   0.03415   0.03472   0.03663   0.03753
     Eigenvalues ---    0.03984   0.04030   0.04158   0.04261   0.04563
     Eigenvalues ---    0.04681   0.04757   0.04903   0.05027   0.05284
     Eigenvalues ---    0.05333   0.05360   0.05388   0.05454   0.05458
     Eigenvalues ---    0.05516   0.05562   0.05579   0.05608   0.05648
     Eigenvalues ---    0.05900   0.06702   0.07500   0.07941   0.08546
     Eigenvalues ---    0.08674   0.08907   0.09084   0.09418   0.09567
     Eigenvalues ---    0.09751   0.10182   0.11776   0.11855   0.12431
     Eigenvalues ---    0.12457   0.12871   0.12917   0.13163   0.13631
     Eigenvalues ---    0.13904   0.14763   0.15415   0.15636   0.15781
     Eigenvalues ---    0.15912   0.15939   0.15971   0.15992   0.16002
     Eigenvalues ---    0.16005   0.16011   0.16023   0.16040   0.16056
     Eigenvalues ---    0.16069   0.16080   0.16116   0.16158   0.16501
     Eigenvalues ---    0.16621   0.17062   0.17460   0.17939   0.19141
     Eigenvalues ---    0.19529   0.20991   0.21137   0.21907   0.22629
     Eigenvalues ---    0.22764   0.22927   0.23261   0.23601   0.23979
     Eigenvalues ---    0.24437   0.24612   0.25087   0.26158   0.27455
     Eigenvalues ---    0.28242   0.28482   0.29178   0.29424   0.30147
     Eigenvalues ---    0.30185   0.30843   0.32293   0.32549   0.33435
     Eigenvalues ---    0.34106   0.36722   0.36879   0.36957   0.37056
     Eigenvalues ---    0.37099   0.37168   0.37207   0.37213   0.37217
     Eigenvalues ---    0.37222   0.37228   0.37229   0.37234   0.37239
     Eigenvalues ---    0.37241   0.37253   0.37258   0.37267   0.37271
     Eigenvalues ---    0.37276   0.37314   0.37352   0.37459   0.37641
     Eigenvalues ---    0.37754   0.38277   0.39052   0.39919   0.42580
     Eigenvalues ---    0.43518   0.43818   0.45915   0.47339   0.47494
     Eigenvalues ---    0.47710   0.47800   0.49245   0.50667   0.51009
     Eigenvalues ---    0.56896   0.58074   0.59683   0.60026   0.61331
     Eigenvalues ---    0.66395   0.68655   0.87889   3.763131000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    90   89   88   87   86
 RFO step:  Lambda=-3.43388189D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.61536   -0.33505   -0.51663    0.15857    0.07775
 Iteration  1 RMS(Cart)=  0.00264928 RMS(Int)=  0.00000204
 Iteration  2 RMS(Cart)=  0.00000389 RMS(Int)=  0.00000029
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000029
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438   0.00000   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00002   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00000   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383  -0.00003   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117  -0.00003   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691   0.00002   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00003   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937  -0.00004   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560  -0.00003   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00005   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324  -0.00003   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00003   0.00000   0.00000   0.00000   6.28752
    R1        2.92114   0.00001  -0.00004   0.00003  -0.00001   2.92113
    R2        2.07422   0.00001   0.00002   0.00000   0.00002   2.07423
    R3        2.07444   0.00000  -0.00001  -0.00001  -0.00001   2.07442
    R4        2.07312   0.00000   0.00003   0.00000   0.00003   2.07315
    R5        2.94173  -0.00002   0.00001  -0.00002  -0.00001   2.94172
    R6        2.07568   0.00000   0.00000   0.00000   0.00000   2.07568
    R7        2.07615   0.00000   0.00000   0.00000   0.00000   2.07616
    R8        2.86925   0.00000   0.00000   0.00002   0.00002   2.86927
    R9        2.06923  -0.00001   0.00001   0.00000   0.00001   2.06924
   R10        2.07210   0.00000   0.00001   0.00000   0.00001   2.07212
   R11        2.52663  -0.00014   0.00002  -0.00004  -0.00001   2.52662
   R12        2.39507   0.00001  -0.00012  -0.00002  -0.00014   2.39493
   R13        2.15029   0.00004  -0.00042  -0.00023  -0.00065   2.14964
   R14        6.83283   0.00001   0.00322   0.00102   0.00424   6.83707
   R15        2.92251  -0.00001  -0.00006  -0.00004  -0.00011   2.92240
   R16        2.07183   0.00000  -0.00003   0.00002  -0.00001   2.07182
   R17        2.07060   0.00000   0.00002   0.00000   0.00001   2.07062
   R18        2.07693   0.00000   0.00000   0.00003   0.00003   2.07696
   R19        2.83696   0.00002   0.00003   0.00000   0.00003   2.83699
   R20        2.06971   0.00000   0.00000   0.00002   0.00001   2.06973
   R21        2.07841  -0.00001  -0.00002   0.00001  -0.00001   2.07840
   R22        2.61651   0.00002  -0.00001   0.00002   0.00001   2.61652
   R23        2.65351  -0.00005  -0.00004  -0.00003  -0.00007   2.65344
   R24        2.65669  -0.00003  -0.00005  -0.00003  -0.00008   2.65661
   R25        2.04013  -0.00001  -0.00003   0.00000  -0.00003   2.04010
   R26        2.58427   0.00001   0.00008   0.00002   0.00010   2.58437
   R27        1.91240   0.00000  -0.00001   0.00000  -0.00001   1.91239
   R28        2.53683  -0.00002  -0.00003   0.00000  -0.00003   2.53680
   R29        2.03566   0.00000  -0.00002   0.00000  -0.00002   2.03565
   R30        3.92181   0.00001   0.00032   0.00000   0.00032   3.92213
   R31        2.93962   0.00003   0.00002   0.00002   0.00004   2.93967
   R32        2.07363   0.00000   0.00002   0.00000   0.00001   2.07364
   R33        2.07249   0.00000  -0.00001   0.00000  -0.00001   2.07248
   R34        2.07105  -0.00002   0.00000   0.00000   0.00000   2.07104
   R35        2.84144   0.00000  -0.00001  -0.00001  -0.00001   2.84143
   R36        2.07058   0.00000   0.00000   0.00000   0.00000   2.07058
   R37        2.07615  -0.00001   0.00000   0.00000   0.00000   2.07615
   R38        2.61952   0.00002   0.00001   0.00000   0.00001   2.61953
   R39        2.65303  -0.00003  -0.00001  -0.00003  -0.00004   2.65299
   R40        2.65462   0.00000  -0.00002  -0.00001  -0.00004   2.65458
   R41        2.03784   0.00000   0.00001  -0.00001   0.00000   2.03784
   R42        2.58857  -0.00002  -0.00001   0.00000   0.00000   2.58857
   R43        1.91421   0.00000   0.00001   0.00000   0.00000   1.91422
   R44        2.53627   0.00001   0.00002  -0.00001   0.00001   2.53628
   R45        2.03794   0.00000   0.00001  -0.00001   0.00000   2.03794
   R46        3.92620  -0.00003  -0.00008  -0.00011  -0.00020   3.92601
   R47        1.83714  -0.00006  -0.00003   0.00003   0.00001   1.83715
   R48        2.44528  -0.00002   0.00086   0.00044   0.00130   2.44658
   R49        3.64853  -0.00001  -0.00013  -0.00006  -0.00019   3.64834
   R50        2.06735  -0.00002  -0.00003   0.00002  -0.00001   2.06734
   R51        2.07621  -0.00006  -0.00008   0.00002  -0.00005   2.07616
   R52        2.07285  -0.00001  -0.00001   0.00002   0.00001   2.07285
   R53        2.92130   0.00000  -0.00004   0.00005   0.00001   2.92131
   R54        2.07438  -0.00004  -0.00007   0.00002  -0.00005   2.07433
   R55        2.07590  -0.00004  -0.00008   0.00003  -0.00006   2.07584
   R56        2.94798  -0.00003  -0.00003   0.00001  -0.00003   2.94796
   R57        2.07274   0.00001  -0.00001   0.00001   0.00001   2.07274
   R58        2.07045  -0.00001  -0.00002   0.00002   0.00000   2.07045
   R59        2.86582  -0.00004  -0.00010   0.00001  -0.00009   2.86573
   R60        2.44101   0.00012   0.00021  -0.00010   0.00010   2.44111
   R61        2.52844   0.00000   0.00009  -0.00001   0.00008   2.52852
   R62        3.76193   0.00002   0.00018  -0.00001   0.00017   3.76211
   R63        1.96691   0.00001  -0.00019   0.00000  -0.00019   1.96671
   R64        1.91480   0.00000   0.00000  -0.00001  -0.00001   1.91480
    A1        1.94066   0.00000  -0.00003   0.00000  -0.00003   1.94063
    A2        1.93098   0.00000   0.00001   0.00000   0.00001   1.93099
    A3        1.93553   0.00000   0.00001  -0.00001   0.00001   1.93553
    A4        1.88520   0.00000   0.00000   0.00000   0.00000   1.88521
    A5        1.88572   0.00000  -0.00002   0.00000  -0.00002   1.88570
    A6        1.88373   0.00000   0.00004   0.00000   0.00003   1.88376
    A7        1.99440  -0.00005   0.00007  -0.00004   0.00003   1.99443
    A8        1.91079   0.00001   0.00000   0.00000   0.00000   1.91079
    A9        1.91556   0.00002  -0.00002   0.00003   0.00001   1.91557
   A10        1.87453   0.00002  -0.00005   0.00001  -0.00004   1.87449
   A11        1.89995   0.00001  -0.00004  -0.00001  -0.00004   1.89991
   A12        1.86384   0.00000   0.00004   0.00000   0.00004   1.86388
   A13        1.96299   0.00001   0.00012   0.00008   0.00020   1.96319
   A14        1.91908  -0.00002  -0.00001  -0.00004  -0.00005   1.91903
   A15        1.90182   0.00001  -0.00005   0.00001  -0.00004   1.90178
   A16        1.88232   0.00000  -0.00001  -0.00002  -0.00003   1.88229
   A17        1.89649  -0.00001  -0.00006  -0.00003  -0.00009   1.89640
   A18        1.90011   0.00001   0.00000   0.00000   0.00001   1.90012
   A19        2.01950   0.00007  -0.00006   0.00006  -0.00001   2.01949
   A20        2.12519  -0.00005   0.00017  -0.00007   0.00010   2.12530
   A21        2.13796  -0.00003  -0.00010   0.00000  -0.00010   2.13786
   A22        2.02016   0.00004  -0.00012  -0.00002  -0.00014   2.02002
   A23        1.48383   0.00000  -0.00015  -0.00008  -0.00023   1.48360
   A24        1.94166  -0.00001   0.00004   0.00003   0.00007   1.94173
   A25        1.92429   0.00001   0.00000  -0.00001  -0.00001   1.92428
   A26        1.95672   0.00001   0.00002   0.00003   0.00005   1.95678
   A27        1.88496   0.00000  -0.00003  -0.00001  -0.00004   1.88492
   A28        1.88863   0.00000   0.00007   0.00001   0.00008   1.88871
   A29        1.86445  -0.00001  -0.00011  -0.00005  -0.00016   1.86429
   A30        1.96500   0.00004   0.00007   0.00003   0.00011   1.96511
   A31        1.91783   0.00000  -0.00005   0.00005   0.00000   1.91783
   A32        1.91063  -0.00002  -0.00002  -0.00002  -0.00004   1.91059
   A33        1.88848  -0.00001  -0.00004   0.00001  -0.00003   1.88845
   A34        1.92268  -0.00001   0.00000  -0.00006  -0.00006   1.92263
   A35        1.85595   0.00001   0.00003  -0.00001   0.00002   1.85597
   A36        2.31036  -0.00001  -0.00014  -0.00006  -0.00020   2.31016
   A37        2.13819   0.00001   0.00015   0.00006   0.00020   2.13840
   A38        1.83457   0.00000  -0.00001   0.00001   0.00000   1.83458
   A39        1.90783   0.00000   0.00004  -0.00003   0.00001   1.90785
   A40        2.25572   0.00001  -0.00001   0.00002   0.00001   2.25572
   A41        2.11942  -0.00001  -0.00003   0.00000  -0.00003   2.11939
   A42        1.90098   0.00001  -0.00002   0.00001  -0.00001   1.90097
   A43        2.18702   0.00000   0.00000   0.00000   0.00000   2.18702
   A44        2.19482  -0.00001   0.00002  -0.00002   0.00000   2.19482
   A45        1.91457  -0.00001   0.00001  -0.00004  -0.00003   1.91454
   A46        2.16724   0.00000  -0.00003  -0.00003  -0.00006   2.16718
   A47        2.20136   0.00001   0.00003   0.00007   0.00009   2.20145
   A48        1.86680   0.00000  -0.00002   0.00004   0.00002   1.86682
   A49        2.21275   0.00006   0.00003  -0.00003  -0.00001   2.21274
   A50        2.19767  -0.00006  -0.00001  -0.00005  -0.00006   2.19761
   A51        1.94740  -0.00001  -0.00002  -0.00001  -0.00003   1.94737
   A52        1.93438   0.00000   0.00001   0.00001   0.00002   1.93440
   A53        1.92234  -0.00001   0.00000  -0.00002  -0.00002   1.92232
   A54        1.88807   0.00000  -0.00003  -0.00001  -0.00003   1.88803
   A55        1.88286   0.00001   0.00000   0.00001   0.00001   1.88288
   A56        1.88687   0.00000   0.00003   0.00003   0.00006   1.88693
   A57        1.96233   0.00002   0.00002   0.00001   0.00004   1.96237
   A58        1.90840   0.00000   0.00001  -0.00001   0.00000   1.90840
   A59        1.91212  -0.00001  -0.00001   0.00000  -0.00001   1.91211
   A60        1.89667  -0.00001  -0.00005  -0.00002  -0.00007   1.89660
   A61        1.92426   0.00000  -0.00001   0.00000  -0.00001   1.92425
   A62        1.85695   0.00001   0.00004   0.00002   0.00006   1.85701
   A63        2.30281  -0.00002  -0.00002  -0.00005  -0.00006   2.30275
   A64        2.14938   0.00002   0.00007   0.00005   0.00012   2.14950
   A65        1.82727   0.00000  -0.00001   0.00000  -0.00001   1.82727
   A66        1.91522  -0.00001   0.00000   0.00000   0.00000   1.91523
   A67        2.24605   0.00000  -0.00002  -0.00004  -0.00007   2.24599
   A68        2.12174   0.00002   0.00003   0.00004   0.00007   2.12181
   A69        1.90469   0.00001   0.00001   0.00001   0.00001   1.90471
   A70        2.18881   0.00001  -0.00002   0.00003   0.00001   2.18882
   A71        2.18953  -0.00001   0.00001  -0.00003  -0.00002   2.18951
   A72        1.91409   0.00000  -0.00001   0.00000  -0.00002   1.91407
   A73        2.17244  -0.00001   0.00000   0.00000   0.00000   2.17243
   A74        2.19653   0.00000   0.00001   0.00001   0.00001   2.19654
   A75        1.86333   0.00000   0.00001   0.00000   0.00001   1.86333
   A76        2.17833   0.00000   0.00015   0.00011   0.00026   2.17859
   A77        2.16928   0.00000   0.00037   0.00005   0.00041   2.16970
   A78        2.00470   0.00003   0.00063   0.00007   0.00070   2.00541
   A79        2.22828  -0.00002  -0.00006  -0.00014  -0.00020   2.22809
   A80        1.97076  -0.00002  -0.00023   0.00010  -0.00013   1.97063
   A81        1.06767  -0.00004  -0.00160  -0.00055  -0.00215   1.06551
   A82        3.00456   0.00000  -0.00023  -0.00012  -0.00035   3.00421
   A83        1.88532  -0.00001   0.00007  -0.00004   0.00003   1.88535
   A84        1.88087   0.00001   0.00002   0.00002   0.00004   1.88090
   A85        1.95354   0.00003   0.00005  -0.00002   0.00003   1.95357
   A86        1.87475   0.00003   0.00000   0.00004   0.00004   1.87478
   A87        1.94161  -0.00002  -0.00007   0.00001  -0.00006   1.94155
   A88        1.92482  -0.00004  -0.00005  -0.00001  -0.00007   1.92475
   A89        1.91665   0.00001   0.00003   0.00002   0.00005   1.91671
   A90        1.91503  -0.00003  -0.00015  -0.00005  -0.00020   1.91484
   A91        1.98948   0.00002   0.00004   0.00003   0.00006   1.98954
   A92        1.86711   0.00000   0.00005  -0.00001   0.00003   1.86714
   A93        1.87784  -0.00001  -0.00004   0.00002  -0.00001   1.87783
   A94        1.89347   0.00000   0.00007  -0.00001   0.00006   1.89353
   A95        1.91688   0.00002  -0.00004   0.00005   0.00002   1.91689
   A96        1.91302  -0.00001  -0.00002   0.00000  -0.00002   1.91300
   A97        1.92022  -0.00002   0.00013  -0.00006   0.00006   1.92029
   A98        1.88861  -0.00001   0.00000  -0.00004  -0.00003   1.88857
   A99        1.92656   0.00000  -0.00009   0.00001  -0.00008   1.92647
   A100       1.89815   0.00002   0.00001   0.00004   0.00005   1.89821
   A101       2.07176  -0.00011   0.00011  -0.00002   0.00009   2.07186
   A102       2.07255  -0.00006   0.00008  -0.00004   0.00005   2.07259
   A103       2.13692   0.00017  -0.00020   0.00004  -0.00016   2.13677
   A104       2.57144   0.00027   0.00030  -0.00007   0.00023   2.57167
   A105       2.15211   0.00003  -0.00032  -0.00006  -0.00039   2.15172
   A106       2.07955   0.00000   0.00021  -0.00003   0.00018   2.07973
   A107       2.02827  -0.00002   0.00022  -0.00005   0.00017   2.02844
   A108       1.72013   0.00002  -0.00047   0.00016  -0.00031   1.71982
   A109       1.86821  -0.00002   0.00019   0.00004   0.00023   1.86844
   A110       1.83444  -0.00002  -0.00094  -0.00058  -0.00152   1.83292
   A111       2.01545  -0.00001   0.00012  -0.00033  -0.00021   2.01524
   A112       1.86765  -0.00002   0.00023   0.00025   0.00047   1.86812
   A113       2.10868   0.00005   0.00053   0.00037   0.00091   2.10959
    D1       -0.94721   0.00000   0.00100  -0.00001   0.00099  -0.94622
    D2        1.15586  -0.00001   0.00098  -0.00002   0.00096   1.15682
    D3       -3.08687   0.00000   0.00101   0.00001   0.00102  -3.08585
    D4       -3.04212   0.00000   0.00102  -0.00001   0.00100  -3.04111
    D5       -0.93904  -0.00001   0.00100  -0.00002   0.00097  -0.93807
    D6        1.10141   0.00000   0.00103   0.00000   0.00103   1.10244
    D7        1.15138   0.00000   0.00096  -0.00001   0.00095   1.15233
    D8       -3.02873  -0.00001   0.00094  -0.00002   0.00092  -3.02781
    D9       -0.98827   0.00000   0.00097   0.00001   0.00098  -0.98729
   D10       -1.01835   0.00000  -0.00009  -0.00029  -0.00038  -1.01873
   D11        1.07958  -0.00001  -0.00002  -0.00029  -0.00032   1.07927
   D12       -3.12234  -0.00001  -0.00005  -0.00031  -0.00037  -3.12270
   D13       -3.14149   0.00001  -0.00009  -0.00027  -0.00036   3.14133
   D14       -1.04356   0.00000  -0.00003  -0.00028  -0.00031  -1.04387
   D15        1.03771   0.00000  -0.00006  -0.00030  -0.00035   1.03735
   D16        1.12978   0.00000  -0.00009  -0.00028  -0.00037   1.12940
   D17       -3.05548  -0.00001  -0.00003  -0.00028  -0.00031  -3.05579
   D18       -0.97421  -0.00001  -0.00006  -0.00030  -0.00036  -0.97457
   D19       -1.26721  -0.00003  -0.00041  -0.00012  -0.00053  -1.26774
   D20        1.84007  -0.00003  -0.00021  -0.00031  -0.00052   1.83955
   D21        2.89694  -0.00001  -0.00047  -0.00010  -0.00057   2.89636
   D22       -0.27897  -0.00001  -0.00027  -0.00029  -0.00056  -0.27953
   D23        0.83985  -0.00002  -0.00044  -0.00008  -0.00051   0.83934
   D24       -2.33606  -0.00001  -0.00023  -0.00027  -0.00050  -2.33656
   D25        3.13795   0.00001   0.00007  -0.00034  -0.00028   3.13767
   D26        0.03095   0.00001  -0.00014  -0.00015  -0.00029   0.03065
   D27        2.97913   0.00000   0.00014   0.00038   0.00053   2.97966
   D28       -0.19912   0.00000   0.00036   0.00018   0.00054  -0.19858
   D29       -1.51481   0.00001  -0.00268   0.00024  -0.00244  -1.51725
   D30        1.04386   0.00001   0.00061   0.00034   0.00095   1.04481
   D31       -0.99110  -0.00001   0.00046  -0.00018   0.00028  -0.99082
   D32        1.11513   0.00000   0.00042  -0.00012   0.00030   1.11543
   D33       -3.13592   0.00000   0.00042  -0.00012   0.00030  -3.13561
   D34       -3.08192  -0.00001   0.00047  -0.00018   0.00029  -3.08163
   D35       -0.97570   0.00000   0.00044  -0.00012   0.00032  -0.97538
   D36        1.05645   0.00000   0.00043  -0.00012   0.00032   1.05676
   D37        1.12646  -0.00001   0.00059  -0.00013   0.00046   1.12692
   D38       -3.05050   0.00000   0.00056  -0.00007   0.00049  -3.05001
   D39       -1.01836  -0.00001   0.00055  -0.00007   0.00048  -1.01787
   D40        2.29623   0.00002   0.00259   0.00199   0.00458   2.30082
   D41       -0.83189   0.00001   0.00229   0.00158   0.00388  -0.82801
   D42        0.17325   0.00001   0.00263   0.00191   0.00454   0.17779
   D43       -2.95487   0.00000   0.00233   0.00150   0.00383  -2.95104
   D44       -1.84890   0.00001   0.00262   0.00195   0.00457  -1.84433
   D45        1.30616   0.00000   0.00232   0.00154   0.00387   1.31003
   D46       -3.13301  -0.00001  -0.00043  -0.00020  -0.00063  -3.13364
   D47       -0.01370   0.00000  -0.00049  -0.00046  -0.00095  -0.01465
   D48       -0.00319  -0.00001  -0.00017   0.00016  -0.00001  -0.00320
   D49        3.11613   0.00001  -0.00023  -0.00010  -0.00033   3.11580
   D50        3.13131   0.00001   0.00034   0.00011   0.00044   3.13176
   D51        0.01754   0.00000   0.00049   0.00020   0.00069   0.01823
   D52        0.00003   0.00000   0.00011  -0.00021  -0.00009  -0.00007
   D53       -3.11374   0.00000   0.00026  -0.00011   0.00015  -3.11359
   D54        0.00523   0.00001   0.00017  -0.00006   0.00012   0.00535
   D55       -3.02405   0.00002   0.00021   0.00035   0.00056  -3.02349
   D56       -3.11614   0.00000   0.00022   0.00018   0.00041  -3.11573
   D57        0.13776   0.00001   0.00026   0.00059   0.00085   0.13861
   D58        0.00330   0.00000  -0.00001   0.00018   0.00017   0.00347
   D59        3.14034   0.00000  -0.00005   0.00014   0.00009   3.14043
   D60        3.11691   0.00001  -0.00016   0.00008  -0.00007   3.11684
   D61       -0.02923   0.00000  -0.00020   0.00004  -0.00016  -0.02939
   D62       -0.00518  -0.00001  -0.00010  -0.00007  -0.00018  -0.00536
   D63        3.02534  -0.00001  -0.00013  -0.00048  -0.00061   3.02474
   D64        3.14107   0.00000  -0.00006  -0.00003  -0.00009   3.14098
   D65       -0.11159   0.00000  -0.00009  -0.00043  -0.00052  -0.11211
   D66        2.24046  -0.00001  -0.00131  -0.00224  -0.00354   2.23692
   D67        0.14483   0.00000  -0.00130  -0.00196  -0.00325   0.14157
   D68       -2.11756  -0.00003  -0.00147  -0.00207  -0.00354  -2.12110
   D69       -0.76838   0.00000  -0.00127  -0.00176  -0.00303  -0.77140
   D70       -2.86401   0.00001  -0.00126  -0.00148  -0.00274  -2.86675
   D71        1.15679  -0.00002  -0.00143  -0.00160  -0.00303   1.15377
   D72       -1.04804   0.00000  -0.00007  -0.00005  -0.00012  -1.04816
   D73        3.12684   0.00000  -0.00003  -0.00002  -0.00005   3.12679
   D74        1.09803   0.00000  -0.00007  -0.00004  -0.00011   1.09792
   D75        1.05728   0.00000  -0.00011  -0.00006  -0.00017   1.05711
   D76       -1.05102   0.00000  -0.00007  -0.00003  -0.00010  -1.05112
   D77       -3.07984   0.00000  -0.00011  -0.00005  -0.00016  -3.08000
   D78       -3.13866   0.00000  -0.00006  -0.00004  -0.00010  -3.13876
   D79        1.03623   0.00000  -0.00002  -0.00001  -0.00003   1.03619
   D80       -0.99259   0.00000  -0.00007  -0.00003  -0.00009  -0.99268
   D81       -1.64050   0.00000  -0.00124   0.00021  -0.00103  -1.64153
   D82        1.39362   0.00001  -0.00057   0.00025  -0.00032   1.39331
   D83        0.47453   0.00000  -0.00124   0.00019  -0.00105   0.47347
   D84       -2.77453   0.00001  -0.00057   0.00023  -0.00035  -2.77488
   D85        2.50344   0.00000  -0.00123   0.00020  -0.00104   2.50240
   D86       -0.74562   0.00001  -0.00057   0.00024  -0.00033  -0.74595
   D87        3.03217   0.00002   0.00035   0.00022   0.00057   3.03274
   D88       -0.12920   0.00001   0.00087   0.00012   0.00100  -0.12820
   D89       -0.01645   0.00001  -0.00023   0.00019  -0.00005  -0.01650
   D90        3.10537   0.00000   0.00029   0.00009   0.00038   3.10575
   D91       -3.04972   0.00000  -0.00037  -0.00006  -0.00043  -3.05015
   D92        0.11014  -0.00002  -0.00047  -0.00043  -0.00090   0.10923
   D93        0.00930   0.00000   0.00014  -0.00004   0.00011   0.00941
   D94       -3.11403  -0.00001   0.00004  -0.00040  -0.00036  -3.11440
   D95        0.01778  -0.00001   0.00024  -0.00027  -0.00002   0.01776
   D96       -2.73672  -0.00001  -0.00116  -0.00068  -0.00184  -2.73857
   D97       -3.10570  -0.00001  -0.00024  -0.00018  -0.00041  -3.10611
   D98        0.42298  -0.00001  -0.00164  -0.00059  -0.00223   0.42075
   D99        0.00150  -0.00001   0.00001  -0.00013  -0.00013   0.00137
   D100       3.12644   0.00000  -0.00040  -0.00004  -0.00044   3.12600
   D101       3.12482   0.00001   0.00011   0.00024   0.00034   3.12517
   D102      -0.03342   0.00001  -0.00030   0.00033   0.00003  -0.03339
   D103      -0.01161   0.00001  -0.00015   0.00024   0.00009  -0.01152
   D104       2.74543   0.00002   0.00119   0.00067   0.00186   2.74728
   D105      -3.13626   0.00000   0.00026   0.00015   0.00041  -3.13586
   D106      -0.37923   0.00001   0.00160   0.00058   0.00217  -0.37705
   D107       1.20696   0.00001   0.00028  -0.00058  -0.00030   1.20666
   D108      -3.09396  -0.00001   0.00027  -0.00057  -0.00030  -3.09426
   D109      -0.69127   0.00003   0.00141  -0.00008   0.00133  -0.68994
   D110      -1.48182   0.00001  -0.00128  -0.00106  -0.00234  -1.48416
   D111       0.50044  -0.00002  -0.00129  -0.00104  -0.00233   0.49811
   D112       2.90313   0.00003  -0.00015  -0.00056  -0.00070   2.90243
   D113      -0.80601   0.00001  -0.00041  -0.00025  -0.00067  -0.80668
   D114       1.88442   0.00000   0.00048  -0.00014   0.00034   1.88475
   D115       2.91234   0.00001   0.00466   0.00067   0.00533   2.91767
   D116       0.15481   0.00003   0.00390   0.00063   0.00453   0.15934
   D117       2.83367   0.00004  -0.00107   0.00029  -0.00079   2.83289
   D118       0.93882   0.00004  -0.00067   0.00023  -0.00044   0.93837
   D119      -1.35485   0.00003  -0.00181  -0.00021  -0.00202  -1.35687
   D120      -0.75187   0.00004  -0.00001   0.00040   0.00038  -0.75149
   D121      -2.64672   0.00003   0.00039   0.00034   0.00072  -2.64600
   D122       1.34279   0.00002  -0.00075  -0.00010  -0.00085   1.34194
   D123       3.07282   0.00000  -0.00017   0.00004  -0.00012   3.07269
   D124       1.02526   0.00000  -0.00016   0.00007  -0.00008   1.02518
   D125      -1.10208   0.00001  -0.00016   0.00011  -0.00006  -1.10213
   D126      -1.09933   0.00000  -0.00010  -0.00001  -0.00011  -1.09944
   D127       3.13630   0.00000  -0.00009   0.00002  -0.00007   3.13623
   D128       1.00896   0.00000  -0.00009   0.00005  -0.00004   1.00892
   D129       0.97903   0.00000  -0.00018   0.00004  -0.00014   0.97889
   D130      -1.06853   0.00000  -0.00017   0.00007  -0.00010  -1.06863
   D131       3.08732   0.00000  -0.00018   0.00010  -0.00008   3.08725
   D132      -1.11785  -0.00002  -0.00030  -0.00031  -0.00061  -1.11846
   D133       3.09264  -0.00002  -0.00027  -0.00029  -0.00057   3.09207
   D134       1.00620  -0.00002  -0.00036  -0.00030  -0.00066   1.00554
   D135       1.01196   0.00000  -0.00026  -0.00025  -0.00051   1.01145
   D136      -1.06073   0.00000  -0.00023  -0.00023  -0.00046  -1.06120
   D137       3.13601   0.00000  -0.00031  -0.00024  -0.00056   3.13545
   D138       3.02615   0.00000  -0.00019  -0.00025  -0.00044   3.02571
   D139       0.95346   0.00000  -0.00016  -0.00024  -0.00040   0.95306
   D140      -1.13298   0.00000  -0.00024  -0.00025  -0.00049  -1.13348
   D141       1.25906  -0.00001  -0.00013  -0.00070  -0.00083   1.25823
   D142      -1.81708  -0.00003  -0.00002  -0.00057  -0.00058  -1.81766
   D143      -2.90584   0.00000  -0.00015  -0.00067  -0.00082  -2.90667
   D144       0.30120  -0.00002  -0.00004  -0.00054  -0.00057   0.30062
   D145      -0.83641   0.00000  -0.00019  -0.00068  -0.00088  -0.83728
   D146       2.37063  -0.00002  -0.00008  -0.00055  -0.00063   2.37001
   D147      -2.89348   0.00015  -0.00025  -0.00029  -0.00055  -2.89402
   D148       0.18012   0.00016  -0.00036  -0.00043  -0.00079   0.17933
   D149       2.84246   0.00004   0.00030  -0.00039  -0.00009   2.84237
   D150      -0.06017   0.00001  -0.00023   0.00030   0.00007  -0.06010
   D151      -0.23111   0.00003   0.00041  -0.00025   0.00016  -0.23095
   D152      -3.13374   0.00001  -0.00012   0.00044   0.00032  -3.13342
   D153       1.72785   0.00017   0.00004   0.00021   0.00025   1.72810
   D154      -2.73833   0.00018  -0.00076   0.00025  -0.00051  -2.73885
   D155      -0.38334   0.00019   0.00023   0.00041   0.00064  -0.38270
         Item               Value     Threshold  Converged?
 Maximum Force            0.000268     0.000450     YES
 RMS     Force            0.000034     0.000300     YES
 Maximum Displacement     0.018591     0.001800     NO 
 RMS     Displacement     0.002650     0.001200     NO 
 Predicted change in Energy=-4.843283D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.163612    0.762545    1.008541
      2          6           0       -4.593406    1.427486   -0.319092
      3          6           0       -4.722807    0.441011   -1.516345
      4          6           0       -3.427534   -0.297719   -1.802592
      5          8           0       -2.456515    0.430205   -2.363749
      6          8           0       -3.271399   -1.516197   -1.490996
      7          6           0       -1.291520    5.019611    1.782044
      8          6           0       -0.844761    4.570700    0.371209
      9          6           0       -0.260603    3.187761    0.364031
     10          6           0       -0.487338    2.083359   -0.439718
     11          7           0        0.704717    2.771217    1.294757
     12          6           0        1.030239    1.467126    1.042403
     13          7           0        0.325705    1.020333   -0.009306
     14          6           0        6.022710    1.201386    1.215208
     15          6           0        5.959138   -0.241040    0.636182
     16          6           0        4.736996   -0.466247   -0.210296
     17          6           0        3.486384   -0.984667    0.087618
     18          7           0        4.635970   -0.036058   -1.542839
     19          6           0        3.368605   -0.283868   -1.999741
     20          7           0        2.640784   -0.853246   -1.026383
     21          1           0       -4.829808   -0.069949    1.269200
     22          1           0       -4.189910    1.488797    1.831276
     23          1           0       -3.141601    0.370247    0.936837
     24          1           0       -5.569773    1.912858   -0.186400
     25          1           0       -3.879397    2.218558   -0.586375
     26          1           0       -5.494993   -0.305617   -1.303534
     27          1           0       -5.010991    1.003782   -2.412217
     28          1           0       -2.014350    4.316575    2.212468
     29          1           0       -1.766195    6.005993    1.733647
     30          1           0       -0.443706    5.108434    2.475798
     31          1           0       -1.700416    4.584171   -0.312348
     32          1           0       -0.117182    5.291568   -0.029580
     33          1           0       -1.173065    1.969005   -1.265663
     34          1           0        1.076784    3.338949    2.045342
     35          1           0        1.750010    0.902285    1.610982
     36          1           0        6.045907    1.955431    0.418341
     37          1           0        5.153913    1.404287    1.853017
     38          1           0        6.927035    1.324977    1.821858
     39          1           0        5.952800   -0.963012    1.460367
     40          1           0        6.868083   -0.443714    0.053278
     41          1           0        3.148907   -1.447922    1.001075
     42          1           0        5.385756    0.376323   -2.084920
     43          1           0        3.017460   -0.037646   -2.989228
     44          8           0       -0.332500   -0.707963   -2.648432
     45          1           0       -0.217951   -1.290144   -3.418544
     46          1           0       -1.484499   -0.121744   -2.574785
     47          6           0       -2.357806   -1.736889    3.237695
     48          1           0       -2.476361   -1.192271    2.296343
     49          1           0       -3.182288   -2.458446    3.319105
     50          1           0       -2.469637   -1.016691    4.057457
     51          6           0       -0.985195   -2.442308    3.327709
     52          1           0       -0.874815   -2.917669    4.310955
     53          1           0       -0.180506   -1.699924    3.238159
     54          6           0       -0.765525   -3.543174    2.244468
     55          1           0       -1.486767   -4.356771    2.389203
     56          1           0        0.243516   -3.958799    2.342012
     57          6           0       -0.914872   -2.945353    0.858820
     58          8           0        0.013289   -2.162899    0.417260
     59          7           0       -2.037094   -3.186703    0.171280
     60          1           0       -2.334436   -2.624267   -0.652365
     61          1           0       -2.736112   -3.803708    0.568001
     62         30           0        0.565215   -0.817874   -0.942762
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1727003      0.1078276      0.0918457
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2960.3652124721 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19699 LenP2D=   74108.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.66D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000122    0.000012   -0.000042 Ang=   0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48717889     A.U. after    8 cycles
            NFock=  8  Conv=0.89D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19699 LenP2D=   74108.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000874    0.000013302   -0.000019184
      3        6          -0.000019398   -0.000018749   -0.000003911
      4        6           0.000096246    0.000176551   -0.000061556
      5        8          -0.000021989   -0.000013014   -0.000007142
      6        8          -0.000037417   -0.000034858    0.000045273
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000009028    0.000001910    0.000008386
      9        6           0.000032428   -0.000005083    0.000023999
     10        6           0.000029356   -0.000007267   -0.000009747
     11        7          -0.000044989   -0.000002247   -0.000018924
     12        6           0.000004799   -0.000013635   -0.000012286
     13        7          -0.000055320    0.000015168   -0.000005061
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000012516   -0.000028877   -0.000013052
     16        6           0.000002983    0.000019404   -0.000028515
     17        6          -0.000021322   -0.000010058    0.000015554
     18        7           0.000002817   -0.000052491    0.000007184
     19        6          -0.000001455    0.000046500    0.000023916
     20        7          -0.000001892   -0.000032973   -0.000052327
     21        1          -0.000008685    0.000001240    0.000008588
     22        1           0.000003842   -0.000001780    0.000002235
     23        1          -0.000011068    0.000002021   -0.000002621
     24        1           0.000000536   -0.000005426   -0.000001148
     25        1          -0.000001473    0.000001998    0.000002395
     26        1           0.000013670   -0.000001041    0.000002928
     27        1           0.000001552    0.000003962    0.000005657
     28        1          -0.000006128   -0.000002445   -0.000002073
     29        1           0.000008830   -0.000005872    0.000009273
     30        1          -0.000009229   -0.000004742    0.000002199
     31        1           0.000002024   -0.000008549    0.000006233
     32        1          -0.000010239   -0.000000613    0.000000323
     33        1           0.000002421   -0.000008814    0.000009505
     34        1           0.000006628   -0.000002555   -0.000004050
     35        1          -0.000002320    0.000002347    0.000005114
     36        1          -0.000001358   -0.000007676    0.000004220
     37        1          -0.000005256   -0.000002623    0.000000865
     38        1          -0.000012531   -0.000004968   -0.000010121
     39        1          -0.000008303    0.000001100   -0.000000517
     40        1          -0.000006219    0.000008528    0.000000160
     41        1           0.000004914   -0.000003839    0.000002395
     42        1          -0.000014595    0.000024455   -0.000000782
     43        1           0.000007999   -0.000017057   -0.000003449
     44        8           0.000034920    0.000144486   -0.000096242
     45        1          -0.000051502    0.000008704    0.000056960
     46        1          -0.000013388   -0.000160181    0.000064459
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000013419   -0.000015332    0.000007591
     49        1           0.000036962    0.000020510   -0.000016897
     50        1           0.000023486   -0.000007011    0.000001722
     51        6           0.000019515   -0.000018459    0.000020596
     52        1           0.000004934    0.000006765   -0.000023168
     53        1          -0.000014723   -0.000016985    0.000001453
     54        6           0.000008651    0.000049592    0.000007211
     55        1          -0.000003627   -0.000008661    0.000005558
     56        1          -0.000007807   -0.000002912   -0.000002065
     57        6          -0.000007404   -0.000116093   -0.000161900
     58        8          -0.000097850    0.000243598    0.000153855
     59        7           0.000075699   -0.000122400    0.000132264
     60        1          -0.000020314   -0.000003004   -0.000066220
     61        1          -0.000005945    0.000007141    0.000002921
     62       30           0.000094385   -0.000090710   -0.000003416
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000243598 RMS     0.000042984

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000279496 RMS     0.000035139
 Search for a local minimum.
 Step number  91 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   79   80   81   82   83
                                                     84   85   86   87   88
                                                     89   90   91
 DE= -6.90D-07 DEPred=-4.84D-07 R= 1.42D+00
 Trust test= 1.42D+00 RLast= 1.80D-02 DXMaxT set to 1.13D+00
 ITU=  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0 -1  0
 ITU=  0  0  0  0  0 -1  1  1  1  1  1  1  1  1  1  1  0  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  0  1  0  1  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00046   0.00075   0.00156   0.00242   0.00255
     Eigenvalues ---    0.00265   0.00299   0.00317   0.00352   0.00366
     Eigenvalues ---    0.00530   0.00674   0.00783   0.01069   0.01199
     Eigenvalues ---    0.01448   0.01629   0.01685   0.02133   0.02190
     Eigenvalues ---    0.02198   0.02326   0.02374   0.02441   0.02508
     Eigenvalues ---    0.02570   0.02736   0.02790   0.03118   0.03259
     Eigenvalues ---    0.03305   0.03392   0.03506   0.03633   0.03758
     Eigenvalues ---    0.03963   0.04034   0.04153   0.04291   0.04551
     Eigenvalues ---    0.04683   0.04747   0.04826   0.05075   0.05269
     Eigenvalues ---    0.05327   0.05362   0.05384   0.05455   0.05459
     Eigenvalues ---    0.05522   0.05562   0.05578   0.05604   0.05657
     Eigenvalues ---    0.05924   0.06665   0.07451   0.07981   0.08530
     Eigenvalues ---    0.08671   0.08899   0.09009   0.09357   0.09507
     Eigenvalues ---    0.09579   0.10227   0.11681   0.11790   0.12416
     Eigenvalues ---    0.12462   0.12869   0.12929   0.13303   0.13588
     Eigenvalues ---    0.13720   0.14651   0.15367   0.15613   0.15759
     Eigenvalues ---    0.15895   0.15922   0.15943   0.15992   0.15998
     Eigenvalues ---    0.16005   0.16013   0.16021   0.16031   0.16054
     Eigenvalues ---    0.16064   0.16080   0.16118   0.16128   0.16495
     Eigenvalues ---    0.16594   0.16929   0.17515   0.17962   0.19212
     Eigenvalues ---    0.19615   0.20903   0.21057   0.21818   0.22556
     Eigenvalues ---    0.22772   0.22923   0.23071   0.23526   0.23990
     Eigenvalues ---    0.24539   0.24567   0.25107   0.26324   0.27731
     Eigenvalues ---    0.28280   0.28533   0.29193   0.29391   0.30145
     Eigenvalues ---    0.30498   0.30906   0.32321   0.32536   0.33382
     Eigenvalues ---    0.34005   0.36709   0.36786   0.36893   0.37025
     Eigenvalues ---    0.37107   0.37173   0.37207   0.37214   0.37218
     Eigenvalues ---    0.37225   0.37229   0.37230   0.37234   0.37239
     Eigenvalues ---    0.37240   0.37254   0.37258   0.37269   0.37271
     Eigenvalues ---    0.37273   0.37315   0.37359   0.37466   0.37600
     Eigenvalues ---    0.37741   0.38307   0.38619   0.40409   0.42797
     Eigenvalues ---    0.43041   0.43881   0.45953   0.47324   0.47503
     Eigenvalues ---    0.47709   0.47797   0.49224   0.50393   0.50868
     Eigenvalues ---    0.56613   0.58384   0.59806   0.60025   0.61375
     Eigenvalues ---    0.66427   0.70829   0.89115   3.564601000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    91   90   89   88   87
 RFO step:  Lambda=-3.55091378D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.82835   -0.50416   -0.54181    0.13874    0.07888
 Iteration  1 RMS(Cart)=  0.00425349 RMS(Int)=  0.00000503
 Iteration  2 RMS(Cart)=  0.00001010 RMS(Int)=  0.00000077
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000077
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438  -0.00001   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00003   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734  -0.00001   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383  -0.00003   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117  -0.00004   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691   0.00001   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00003   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937  -0.00004   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560  -0.00002   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00005   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324  -0.00002   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00002   0.00000   0.00000   0.00000   6.28752
    R1        2.92113   0.00002   0.00000   0.00001   0.00001   2.92114
    R2        2.07423   0.00001   0.00002   0.00000   0.00002   2.07425
    R3        2.07442   0.00000  -0.00002   0.00000  -0.00002   2.07441
    R4        2.07315  -0.00001   0.00003  -0.00001   0.00002   2.07317
    R5        2.94172  -0.00002  -0.00002   0.00002  -0.00001   2.94172
    R6        2.07568   0.00000   0.00000  -0.00001  -0.00001   2.07567
    R7        2.07616   0.00000   0.00001   0.00000   0.00001   2.07617
    R8        2.86927  -0.00001   0.00004  -0.00004   0.00000   2.86927
    R9        2.06924  -0.00001   0.00000   0.00000   0.00000   2.06924
   R10        2.07212   0.00000   0.00003  -0.00001   0.00002   2.07213
   R11        2.52662  -0.00011  -0.00014  -0.00002  -0.00016   2.52646
   R12        2.39493   0.00004  -0.00008   0.00000  -0.00008   2.39485
   R13        2.14964   0.00001  -0.00030  -0.00054  -0.00083   2.14881
   R14        6.83707   0.00002   0.00339   0.00101   0.00440   6.84147
   R15        2.92240   0.00000  -0.00009  -0.00005  -0.00015   2.92226
   R16        2.07182   0.00001   0.00000   0.00002   0.00002   2.07184
   R17        2.07062  -0.00001   0.00002  -0.00001   0.00000   2.07062
   R18        2.07696  -0.00001   0.00003   0.00001   0.00005   2.07700
   R19        2.83699   0.00001   0.00002   0.00006   0.00008   2.83707
   R20        2.06973  -0.00001   0.00001   0.00000   0.00002   2.06974
   R21        2.07840  -0.00001  -0.00001   0.00001  -0.00001   2.07839
   R22        2.61652   0.00002   0.00002   0.00002   0.00004   2.61656
   R23        2.65344  -0.00004  -0.00009  -0.00003  -0.00013   2.65331
   R24        2.65661  -0.00002  -0.00010  -0.00004  -0.00014   2.65647
   R25        2.04010  -0.00001  -0.00002  -0.00003  -0.00005   2.04006
   R26        2.58437  -0.00001   0.00010   0.00002   0.00012   2.58449
   R27        1.91239   0.00000   0.00000   0.00000  -0.00001   1.91238
   R28        2.53680  -0.00002  -0.00003  -0.00001  -0.00004   2.53676
   R29        2.03565   0.00000  -0.00001   0.00000  -0.00001   2.03563
   R30        3.92213   0.00000   0.00023   0.00003   0.00026   3.92239
   R31        2.93967   0.00002   0.00008   0.00001   0.00008   2.93975
   R32        2.07364  -0.00001   0.00002  -0.00001   0.00001   2.07365
   R33        2.07248   0.00000  -0.00001   0.00000  -0.00001   2.07247
   R34        2.07104  -0.00002   0.00000  -0.00001  -0.00001   2.07103
   R35        2.84143   0.00000  -0.00001   0.00001   0.00000   2.84143
   R36        2.07058   0.00000   0.00000   0.00000   0.00000   2.07058
   R37        2.07615  -0.00001   0.00000   0.00000  -0.00001   2.07614
   R38        2.61953   0.00002   0.00002   0.00000   0.00002   2.61955
   R39        2.65299  -0.00002  -0.00006  -0.00002  -0.00008   2.65291
   R40        2.65458   0.00000  -0.00003  -0.00001  -0.00004   2.65454
   R41        2.03784   0.00000   0.00000  -0.00001  -0.00001   2.03783
   R42        2.58857  -0.00002   0.00000  -0.00001  -0.00001   2.58856
   R43        1.91422   0.00000   0.00000  -0.00001   0.00000   1.91421
   R44        2.53628  -0.00001   0.00001  -0.00001   0.00000   2.53627
   R45        2.03794   0.00000   0.00000   0.00000   0.00000   2.03794
   R46        3.92601  -0.00002  -0.00027  -0.00009  -0.00036   3.92565
   R47        1.83715  -0.00006  -0.00002  -0.00004  -0.00005   1.83709
   R48        2.44658  -0.00006   0.00083   0.00069   0.00153   2.44810
   R49        3.64834   0.00000  -0.00009  -0.00003  -0.00012   3.64822
   R50        2.06734  -0.00001  -0.00001   0.00001   0.00000   2.06733
   R51        2.07616  -0.00004  -0.00003  -0.00001  -0.00005   2.07611
   R52        2.07285  -0.00001   0.00002   0.00000   0.00002   2.07287
   R53        2.92131   0.00001   0.00001   0.00003   0.00005   2.92136
   R54        2.07433  -0.00002  -0.00005   0.00000  -0.00004   2.07429
   R55        2.07584  -0.00002  -0.00004   0.00000  -0.00004   2.07581
   R56        2.94796  -0.00003  -0.00004  -0.00003  -0.00006   2.94789
   R57        2.07274   0.00001   0.00003   0.00001   0.00003   2.07278
   R58        2.07045  -0.00001   0.00002   0.00001   0.00002   2.07048
   R59        2.86573  -0.00003  -0.00010   0.00004  -0.00006   2.86567
   R60        2.44111   0.00004   0.00009  -0.00008   0.00001   2.44112
   R61        2.52852  -0.00006   0.00009  -0.00004   0.00005   2.52857
   R62        3.76211   0.00002   0.00014   0.00014   0.00028   3.76239
   R63        1.96671   0.00006  -0.00014   0.00003  -0.00011   1.96660
   R64        1.91480   0.00000   0.00000   0.00000   0.00000   1.91480
    A1        1.94063   0.00001  -0.00003   0.00000  -0.00003   1.94059
    A2        1.93099   0.00000   0.00002   0.00000   0.00002   1.93101
    A3        1.93553   0.00000   0.00001  -0.00001   0.00000   1.93553
    A4        1.88521  -0.00001   0.00000   0.00001   0.00000   1.88521
    A5        1.88570   0.00000  -0.00001  -0.00001  -0.00002   1.88568
    A6        1.88376   0.00000   0.00002   0.00001   0.00003   1.88379
    A7        1.99443  -0.00004   0.00001   0.00000   0.00001   1.99444
    A8        1.91079   0.00001   0.00000   0.00001   0.00001   1.91080
    A9        1.91557   0.00002   0.00002  -0.00002   0.00001   1.91558
   A10        1.87449   0.00001  -0.00003  -0.00002  -0.00005   1.87444
   A11        1.89991   0.00001  -0.00005   0.00003  -0.00002   1.89989
   A12        1.86388  -0.00001   0.00005  -0.00001   0.00004   1.86392
   A13        1.96319  -0.00001   0.00025  -0.00007   0.00017   1.96336
   A14        1.91903  -0.00001  -0.00002  -0.00001  -0.00003   1.91900
   A15        1.90178   0.00002  -0.00007   0.00002  -0.00005   1.90173
   A16        1.88229   0.00000  -0.00006  -0.00002  -0.00008   1.88221
   A17        1.89640   0.00000  -0.00010   0.00006  -0.00004   1.89636
   A18        1.90012   0.00000   0.00000   0.00003   0.00003   1.90015
   A19        2.01949   0.00007   0.00007  -0.00003   0.00005   2.01954
   A20        2.12530  -0.00005   0.00003  -0.00002   0.00001   2.12531
   A21        2.13786  -0.00001  -0.00010   0.00005  -0.00005   2.13781
   A22        2.02002   0.00006  -0.00012   0.00004  -0.00008   2.01994
   A23        1.48360  -0.00003  -0.00015  -0.00016  -0.00031   1.48330
   A24        1.94173  -0.00001   0.00005   0.00003   0.00007   1.94180
   A25        1.92428   0.00001   0.00000   0.00001   0.00002   1.92430
   A26        1.95678   0.00001   0.00008   0.00001   0.00009   1.95687
   A27        1.88492   0.00000  -0.00003  -0.00002  -0.00005   1.88487
   A28        1.88871   0.00000   0.00004   0.00002   0.00005   1.88876
   A29        1.86429  -0.00001  -0.00014  -0.00006  -0.00020   1.86409
   A30        1.96511   0.00003   0.00008   0.00013   0.00021   1.96532
   A31        1.91783   0.00000  -0.00001  -0.00002  -0.00003   1.91780
   A32        1.91059  -0.00002  -0.00002  -0.00004  -0.00006   1.91053
   A33        1.88845  -0.00001  -0.00005  -0.00002  -0.00007   1.88838
   A34        1.92263  -0.00001  -0.00003  -0.00003  -0.00006   1.92257
   A35        1.85597   0.00000   0.00003  -0.00004  -0.00001   1.85596
   A36        2.31016   0.00002  -0.00022  -0.00003  -0.00025   2.30991
   A37        2.13840  -0.00002   0.00022   0.00005   0.00027   2.13867
   A38        1.83458   0.00000   0.00001  -0.00002  -0.00001   1.83456
   A39        1.90785  -0.00001   0.00000   0.00003   0.00003   1.90788
   A40        2.25572   0.00001   0.00004  -0.00002   0.00002   2.25574
   A41        2.11939  -0.00001  -0.00005  -0.00001  -0.00006   2.11934
   A42        1.90097   0.00001  -0.00001   0.00001   0.00000   1.90097
   A43        2.18702   0.00000   0.00003  -0.00002   0.00001   2.18703
   A44        2.19482  -0.00001  -0.00002   0.00001  -0.00001   2.19481
   A45        1.91454   0.00000  -0.00004   0.00000  -0.00004   1.91450
   A46        2.16718  -0.00001  -0.00006  -0.00004  -0.00010   2.16708
   A47        2.20145   0.00000   0.00010   0.00004   0.00014   2.20159
   A48        1.86682   0.00000   0.00004  -0.00002   0.00002   1.86684
   A49        2.21274   0.00005   0.00010   0.00001   0.00010   2.21284
   A50        2.19761  -0.00005  -0.00017  -0.00004  -0.00021   2.19740
   A51        1.94737   0.00000  -0.00002  -0.00001  -0.00003   1.94734
   A52        1.93440   0.00000   0.00002  -0.00001   0.00000   1.93440
   A53        1.92232   0.00000  -0.00003  -0.00001  -0.00003   1.92228
   A54        1.88803   0.00000  -0.00002  -0.00001  -0.00004   1.88800
   A55        1.88288   0.00000   0.00001   0.00001   0.00002   1.88289
   A56        1.88693   0.00000   0.00005   0.00003   0.00008   1.88701
   A57        1.96237   0.00002   0.00004   0.00005   0.00009   1.96246
   A58        1.90840   0.00000   0.00000   0.00000   0.00000   1.90840
   A59        1.91211  -0.00001  -0.00002  -0.00003  -0.00005   1.91207
   A60        1.89660  -0.00001  -0.00010   0.00000  -0.00010   1.89650
   A61        1.92425   0.00000   0.00000  -0.00002  -0.00002   1.92423
   A62        1.85701   0.00001   0.00008   0.00000   0.00007   1.85708
   A63        2.30275  -0.00001  -0.00010   0.00000  -0.00010   2.30265
   A64        2.14950   0.00000   0.00015   0.00002   0.00017   2.14967
   A65        1.82727   0.00000   0.00000  -0.00001  -0.00001   1.82726
   A66        1.91523  -0.00002   0.00000  -0.00001  -0.00001   1.91522
   A67        2.24599   0.00000  -0.00007  -0.00003  -0.00010   2.24588
   A68        2.12181   0.00001   0.00008   0.00004   0.00012   2.12193
   A69        1.90471   0.00000   0.00001   0.00001   0.00003   1.90474
   A70        2.18882   0.00001   0.00003   0.00002   0.00005   2.18887
   A71        2.18951  -0.00001  -0.00004  -0.00003  -0.00007   2.18944
   A72        1.91407   0.00000  -0.00001  -0.00002  -0.00003   1.91404
   A73        2.17243   0.00000   0.00000   0.00001   0.00001   2.17244
   A74        2.19654   0.00000   0.00001   0.00000   0.00001   2.19656
   A75        1.86333   0.00000   0.00000   0.00001   0.00001   1.86334
   A76        2.17859   0.00001   0.00019   0.00028   0.00047   2.17907
   A77        2.16970  -0.00002   0.00031  -0.00010   0.00021   2.16991
   A78        2.00541   0.00001   0.00055  -0.00005   0.00050   2.00591
   A79        2.22809   0.00000  -0.00027  -0.00014  -0.00041   2.22768
   A80        1.97063   0.00000  -0.00015   0.00021   0.00006   1.97069
   A81        1.06551  -0.00001  -0.00167  -0.00057  -0.00224   1.06327
   A82        3.00421   0.00000  -0.00045  -0.00007  -0.00052   3.00369
   A83        1.88535  -0.00001   0.00000  -0.00002  -0.00002   1.88533
   A84        1.88090   0.00001   0.00006   0.00001   0.00007   1.88097
   A85        1.95357   0.00002   0.00007  -0.00003   0.00004   1.95361
   A86        1.87478   0.00002   0.00006   0.00003   0.00010   1.87488
   A87        1.94155   0.00000  -0.00009   0.00004  -0.00005   1.94151
   A88        1.92475  -0.00003  -0.00009  -0.00004  -0.00013   1.92463
   A89        1.91671   0.00001   0.00007   0.00003   0.00010   1.91681
   A90        1.91484   0.00000  -0.00024   0.00000  -0.00024   1.91460
   A91        1.98954   0.00000   0.00008  -0.00003   0.00005   1.98959
   A92        1.86714   0.00000   0.00005  -0.00002   0.00003   1.86717
   A93        1.87783   0.00000  -0.00002   0.00004   0.00002   1.87784
   A94        1.89353   0.00000   0.00007  -0.00002   0.00004   1.89357
   A95        1.91689   0.00002   0.00003   0.00001   0.00004   1.91693
   A96        1.91300   0.00001  -0.00002  -0.00001  -0.00003   1.91297
   A97        1.92029  -0.00006   0.00009  -0.00006   0.00002   1.92031
   A98        1.88857  -0.00001  -0.00005  -0.00002  -0.00007   1.88850
   A99        1.92647   0.00001  -0.00011   0.00002  -0.00009   1.92639
   A100       1.89821   0.00003   0.00006   0.00007   0.00012   1.89833
   A101       2.07186  -0.00011   0.00007  -0.00001   0.00006   2.07192
   A102       2.07259  -0.00008   0.00006  -0.00001   0.00005   2.07264
   A103       2.13677   0.00020  -0.00015   0.00001  -0.00014   2.13663
   A104       2.57167   0.00028   0.00037  -0.00049  -0.00012   2.57155
   A105       2.15172   0.00004  -0.00037  -0.00003  -0.00040   2.15132
   A106       2.07973  -0.00002   0.00019  -0.00001   0.00018   2.07991
   A107       2.02844  -0.00002   0.00018   0.00000   0.00018   2.02862
   A108       1.71982   0.00003  -0.00026   0.00041   0.00014   1.71996
   A109       1.86844  -0.00005   0.00012   0.00008   0.00019   1.86863
   A110       1.83292   0.00000  -0.00130  -0.00081  -0.00211   1.83081
   A111       2.01524  -0.00002  -0.00024  -0.00059  -0.00084   2.01440
   A112       1.86812  -0.00004   0.00041   0.00027   0.00067   1.86880
   A113       2.10959   0.00007   0.00089   0.00057   0.00146   2.11105
    D1       -0.94622   0.00000   0.00074  -0.00010   0.00064  -0.94558
    D2        1.15682  -0.00001   0.00071  -0.00012   0.00059   1.15741
    D3       -3.08585   0.00000   0.00078  -0.00013   0.00065  -3.08520
    D4       -3.04111   0.00000   0.00076  -0.00011   0.00064  -3.04047
    D5       -0.93807  -0.00001   0.00072  -0.00013   0.00059  -0.93748
    D6        1.10244   0.00000   0.00079  -0.00014   0.00065   1.10310
    D7        1.15233   0.00000   0.00071  -0.00012   0.00059   1.15292
    D8       -3.02781  -0.00001   0.00068  -0.00014   0.00054  -3.02727
    D9       -0.98729   0.00000   0.00075  -0.00015   0.00060  -0.98669
   D10       -1.01873   0.00000  -0.00053  -0.00001  -0.00054  -1.01927
   D11        1.07927  -0.00001  -0.00045  -0.00010  -0.00055   1.07872
   D12       -3.12270  -0.00001  -0.00051  -0.00005  -0.00056  -3.12326
   D13        3.14133   0.00001  -0.00051  -0.00002  -0.00052   3.14080
   D14       -1.04387  -0.00001  -0.00043  -0.00010  -0.00053  -1.04439
   D15        1.03735   0.00000  -0.00049  -0.00006  -0.00054   1.03681
   D16        1.12940   0.00000  -0.00052  -0.00001  -0.00054   1.12887
   D17       -3.05579  -0.00001  -0.00044  -0.00010  -0.00054  -3.05633
   D18       -0.97457  -0.00001  -0.00051  -0.00005  -0.00056  -0.97513
   D19       -1.26774  -0.00003   0.00003  -0.00097  -0.00094  -1.26867
   D20        1.83955  -0.00003   0.00020  -0.00084  -0.00063   1.83892
   D21        2.89636  -0.00001  -0.00006  -0.00089  -0.00096   2.89541
   D22       -0.27953  -0.00001   0.00011  -0.00076  -0.00065  -0.28018
   D23        0.83934  -0.00002   0.00003  -0.00095  -0.00092   0.83841
   D24       -2.33656  -0.00001   0.00020  -0.00082  -0.00062  -2.33718
   D25        3.13767   0.00001  -0.00013  -0.00029  -0.00042   3.13725
   D26        0.03065   0.00000  -0.00031  -0.00042  -0.00073   0.02992
   D27        2.97966   0.00000   0.00040   0.00020   0.00060   2.98026
   D28       -0.19858   0.00001   0.00059   0.00034   0.00093  -0.19765
   D29       -1.51725  -0.00001  -0.00336   0.00169  -0.00166  -1.51892
   D30        1.04481   0.00000   0.00050   0.00050   0.00100   1.04581
   D31       -0.99082  -0.00001  -0.00021  -0.00002  -0.00023  -0.99105
   D32        1.11543   0.00000  -0.00023   0.00004  -0.00019   1.11524
   D33       -3.13561   0.00000  -0.00021  -0.00004  -0.00025  -3.13587
   D34       -3.08163  -0.00001  -0.00020  -0.00002  -0.00022  -3.08185
   D35       -0.97538   0.00000  -0.00022   0.00003  -0.00019  -0.97556
   D36        1.05676   0.00000  -0.00020  -0.00005  -0.00025   1.05651
   D37        1.12692  -0.00001  -0.00008   0.00004  -0.00004   1.12688
   D38       -3.05001   0.00000  -0.00010   0.00009   0.00000  -3.05002
   D39       -1.01787  -0.00001  -0.00008   0.00001  -0.00007  -1.01794
   D40        2.30082   0.00002   0.00378   0.00228   0.00605   2.30687
   D41       -0.82801   0.00001   0.00321   0.00206   0.00527  -0.82274
   D42        0.17779   0.00001   0.00377   0.00222   0.00600   0.18379
   D43       -2.95104   0.00000   0.00321   0.00200   0.00521  -2.94582
   D44       -1.84433   0.00001   0.00379   0.00229   0.00608  -1.83825
   D45        1.31003   0.00001   0.00322   0.00207   0.00530   1.31532
   D46       -3.13364  -0.00001  -0.00060  -0.00038  -0.00098  -3.13462
   D47       -0.01465   0.00000  -0.00079  -0.00065  -0.00144  -0.01609
   D48       -0.00320  -0.00001  -0.00010  -0.00019  -0.00029  -0.00349
   D49        3.11580   0.00000  -0.00030  -0.00046  -0.00076   3.11504
   D50        3.13176   0.00001   0.00052   0.00031   0.00083   3.13259
   D51        0.01823   0.00000   0.00051   0.00031   0.00082   0.01905
   D52       -0.00007   0.00001   0.00009   0.00014   0.00023   0.00017
   D53       -3.11359   0.00000   0.00008   0.00014   0.00022  -3.11338
   D54        0.00535   0.00001   0.00008   0.00017   0.00025   0.00560
   D55       -3.02349   0.00002   0.00047   0.00061   0.00108  -3.02241
   D56       -3.11573   0.00000   0.00026   0.00041   0.00067  -3.11506
   D57        0.13861   0.00001   0.00065   0.00086   0.00151   0.14012
   D58        0.00347   0.00000  -0.00004  -0.00004  -0.00009   0.00338
   D59        3.14043  -0.00001  -0.00007   0.00012   0.00005   3.14047
   D60        3.11684   0.00001  -0.00003  -0.00004  -0.00007   3.11677
   D61       -0.02939   0.00000  -0.00006   0.00012   0.00006  -0.02933
   D62       -0.00536   0.00000  -0.00002  -0.00008  -0.00010  -0.00546
   D63        3.02474  -0.00001  -0.00038  -0.00051  -0.00090   3.02384
   D64        3.14098   0.00000   0.00001  -0.00024  -0.00023   3.14075
   D65       -0.11211  -0.00001  -0.00036  -0.00067  -0.00103  -0.11314
   D66        2.23692  -0.00001  -0.00272  -0.00349  -0.00621   2.23070
   D67        0.14157   0.00001  -0.00238  -0.00304  -0.00542   0.13615
   D68       -2.12110  -0.00004  -0.00272  -0.00327  -0.00599  -2.12709
   D69       -0.77140   0.00000  -0.00228  -0.00297  -0.00525  -0.77665
   D70       -2.86675   0.00002  -0.00193  -0.00252  -0.00445  -2.87120
   D71        1.15377  -0.00003  -0.00227  -0.00275  -0.00502   1.14874
   D72       -1.04816   0.00000  -0.00020  -0.00006  -0.00025  -1.04841
   D73        3.12679   0.00000  -0.00009  -0.00009  -0.00019   3.12661
   D74        1.09792   0.00000  -0.00018  -0.00007  -0.00024   1.09767
   D75        1.05711   0.00000  -0.00023  -0.00008  -0.00031   1.05679
   D76       -1.05112   0.00000  -0.00013  -0.00012  -0.00025  -1.05137
   D77       -3.08000   0.00000  -0.00021  -0.00010  -0.00031  -3.08031
   D78       -3.13876   0.00000  -0.00017  -0.00006  -0.00023  -3.13899
   D79        1.03619   0.00000  -0.00007  -0.00010  -0.00017   1.03603
   D80       -0.99268   0.00000  -0.00015  -0.00007  -0.00022  -0.99291
   D81       -1.64153   0.00000  -0.00163   0.00016  -0.00147  -1.64300
   D82        1.39331   0.00000  -0.00088   0.00042  -0.00046   1.39285
   D83        0.47347   0.00000  -0.00167   0.00019  -0.00148   0.47199
   D84       -2.77488   0.00000  -0.00092   0.00045  -0.00047  -2.77534
   D85        2.50240   0.00000  -0.00164   0.00018  -0.00146   2.50094
   D86       -0.74595   0.00000  -0.00088   0.00043  -0.00045  -0.74640
   D87        3.03274   0.00000   0.00060   0.00007   0.00067   3.03341
   D88       -0.12820   0.00000   0.00109   0.00008   0.00117  -0.12703
   D89       -0.01650   0.00000  -0.00006  -0.00015  -0.00022  -0.01672
   D90        3.10575   0.00000   0.00043  -0.00014   0.00029   3.10603
   D91       -3.05015   0.00000  -0.00054  -0.00007  -0.00061  -3.05076
   D92        0.10923  -0.00001  -0.00109  -0.00041  -0.00150   0.10773
   D93        0.00941   0.00000   0.00003   0.00013   0.00016   0.00957
   D94       -3.11440  -0.00001  -0.00052  -0.00021  -0.00073  -3.11513
   D95        0.01776   0.00000   0.00007   0.00012   0.00019   0.01795
   D96       -2.73857   0.00001  -0.00130  -0.00034  -0.00164  -2.74020
   D97       -3.10611   0.00000  -0.00038   0.00011  -0.00027  -3.10638
   D98        0.42075   0.00001  -0.00174  -0.00035  -0.00210   0.41865
   D99        0.00137   0.00000   0.00001  -0.00006  -0.00005   0.00132
   D100       3.12600   0.00000  -0.00034  -0.00001  -0.00035   3.12565
   D101       3.12517   0.00001   0.00056   0.00029   0.00085   3.12601
   D102      -0.03339   0.00002   0.00021   0.00033   0.00055  -0.03284
   D103      -0.01152   0.00000  -0.00004  -0.00004  -0.00008  -0.01160
   D104       2.74728   0.00000   0.00128   0.00053   0.00180   2.74909
   D105      -3.13586  -0.00001   0.00031  -0.00009   0.00022  -3.13564
   D106      -0.37705  -0.00001   0.00163   0.00048   0.00211  -0.37495
   D107       1.20666   0.00002   0.00005  -0.00065  -0.00060   1.20605
   D108      -3.09426  -0.00003  -0.00006  -0.00054  -0.00060  -3.09486
   D109      -0.68994   0.00002   0.00145  -0.00001   0.00144  -0.68850
   D110      -1.48416   0.00002  -0.00147  -0.00124  -0.00271  -1.48687
   D111       0.49811  -0.00002  -0.00158  -0.00113  -0.00271   0.49539
   D112       2.90243   0.00003  -0.00008  -0.00059  -0.00067   2.90176
   D113      -0.80668   0.00002  -0.00038  -0.00040  -0.00078  -0.80746
   D114       1.88475   0.00002  -0.00004  -0.00029  -0.00033   1.88442
   D115       2.91767   0.00002   0.00547  -0.00036   0.00510   2.92277
   D116       0.15934   0.00001   0.00524  -0.00037   0.00486   0.16420
   D117       2.83289   0.00004  -0.00063   0.00086   0.00023   2.83311
   D118       0.93837   0.00004  -0.00027   0.00061   0.00034   0.93872
   D119      -1.35687   0.00004  -0.00168   0.00023  -0.00145  -1.35832
   D120      -0.75149   0.00005  -0.00015   0.00092   0.00077  -0.75072
   D121      -2.64600   0.00005   0.00022   0.00066   0.00088  -2.64512
   D122       1.34194   0.00005  -0.00119   0.00028  -0.00091   1.34103
   D123       3.07269   0.00000   0.00006   0.00001   0.00007   3.07276
   D124       1.02518   0.00000   0.00010   0.00001   0.00011   1.02529
   D125      -1.10213   0.00001   0.00014   0.00006   0.00019  -1.10194
   D126      -1.09944   0.00000   0.00004  -0.00001   0.00003  -1.09940
   D127       3.13623  -0.00001   0.00008  -0.00001   0.00007   3.13631
   D128       1.00892   0.00000   0.00012   0.00004   0.00016   1.00908
   D129       0.97889   0.00000   0.00000   0.00004   0.00004   0.97893
   D130      -1.06863   0.00000   0.00005   0.00004   0.00008  -1.06855
   D131       3.08725   0.00001   0.00008   0.00009   0.00017   3.08742
   D132      -1.11846  -0.00001  -0.00057  -0.00074  -0.00131  -1.11977
   D133       3.09207  -0.00002  -0.00052  -0.00071  -0.00123   3.09084
   D134       1.00554  -0.00002  -0.00063  -0.00075  -0.00138   1.00416
   D135       1.01145   0.00000  -0.00044  -0.00069  -0.00114   1.01032
   D136      -1.06120   0.00000  -0.00039  -0.00067  -0.00106  -1.06225
   D137       3.13545   0.00000  -0.00050  -0.00070  -0.00121   3.13425
   D138       3.02571   0.00000  -0.00037  -0.00070  -0.00107   3.02463
   D139       0.95306  -0.00001  -0.00031  -0.00068  -0.00099   0.95206
   D140      -1.13348  -0.00001  -0.00042  -0.00072  -0.00114  -1.13462
   D141       1.25823   0.00000  -0.00061  -0.00086  -0.00147   1.25677
   D142      -1.81766  -0.00002  -0.00035  -0.00071  -0.00106  -1.81872
   D143      -2.90667   0.00000  -0.00059  -0.00088  -0.00146  -2.90813
   D144       0.30062  -0.00002  -0.00033  -0.00072  -0.00105   0.29957
   D145      -0.83728   0.00001  -0.00067  -0.00086  -0.00152  -0.83881
   D146       2.37001  -0.00001  -0.00041  -0.00070  -0.00111   2.36889
   D147      -2.89402   0.00017  -0.00053  -0.00026  -0.00079  -2.89482
   D148       0.17933   0.00017  -0.00079  -0.00042  -0.00122   0.17811
   D149       2.84237   0.00003   0.00005  -0.00052  -0.00047   2.84190
   D150      -0.06010   0.00001   0.00005  -0.00032  -0.00027  -0.06037
   D151      -0.23095   0.00002   0.00031  -0.00035  -0.00005  -0.23100
   D152      -3.13342   0.00000   0.00031  -0.00015   0.00015  -3.13327
   D153       1.72810   0.00017   0.00036   0.00010   0.00047   1.72857
   D154      -2.73885   0.00019  -0.00028   0.00034   0.00006  -2.73879
   D155      -0.38270   0.00020   0.00072   0.00031   0.00104  -0.38166
         Item               Value     Threshold  Converged?
 Maximum Force            0.000276     0.000450     YES
 RMS     Force            0.000035     0.000300     YES
 Maximum Displacement     0.029610     0.001800     NO 
 RMS     Displacement     0.004254     0.001200     NO 
 Predicted change in Energy=-5.426933D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.161902    0.765259    1.007355
      2          6           0       -4.591502    1.428709   -0.321096
      3          6           0       -4.721110    0.440836   -1.517168
      4          6           0       -3.425914   -0.298127   -1.803175
      5          8           0       -2.455597    0.428861   -2.366551
      6          8           0       -3.269315   -1.516021   -1.489709
      7          6           0       -1.289736    5.022561    1.779288
      8          6           0       -0.843334    4.570117    0.369554
      9          6           0       -0.262064    3.185905    0.364876
     10          6           0       -0.486601    2.082709   -0.441178
     11          7           0        0.697461    2.766627    1.300253
     12          6           0        1.022089    1.462201    1.048126
     13          7           0        0.322361    1.017872   -0.007802
     14          6           0        6.024442    1.204199    1.212704
     15          6           0        5.959320   -0.238901    0.635417
     16          6           0        4.736790   -0.464070   -0.210512
     17          6           0        3.486303   -0.982407    0.088112
     18          7           0        4.635434   -0.035095   -1.543377
     19          6           0        3.367966   -0.283289   -1.999768
     20          7           0        2.640404   -0.851837   -1.025734
     21          1           0       -4.827946   -0.067173    1.268638
     22          1           0       -4.188668    1.492324    1.829345
     23          1           0       -3.139757    0.373156    0.936343
     24          1           0       -5.567776    1.914434   -0.189040
     25          1           0       -3.877291    2.219285   -0.589324
     26          1           0       -5.493100   -0.305669   -1.303223
     27          1           0       -5.009698    1.002578   -2.413567
     28          1           0       -2.014441    4.322026    2.210662
     29          1           0       -1.762080    6.009965    1.728910
     30          1           0       -0.442089    5.110842    2.473354
     31          1           0       -1.698672    4.584201   -0.314402
     32          1           0       -0.114067    5.288736   -0.032193
     33          1           0       -1.168569    1.970248   -1.270457
     34          1           0        1.066479    3.332838    2.053482
     35          1           0        1.737791    0.895529    1.619996
     36          1           0        6.048431    1.957230    0.414897
     37          1           0        5.155846    1.408825    1.850224
     38          1           0        6.928923    1.327532    1.819164
     39          1           0        5.952417   -0.959870    1.460474
     40          1           0        6.867941   -0.443115    0.052552
     41          1           0        3.149103   -1.444665    1.002170
     42          1           0        5.384851    0.377465   -2.085828
     43          1           0        3.016502   -0.037669   -2.989289
     44          8           0       -0.330827   -0.709029   -2.649444
     45          1           0       -0.214538   -1.290744   -3.419612
     46          1           0       -1.483927   -0.123058   -2.576878
     47          6           0       -2.355826   -1.733521    3.237022
     48          1           0       -2.472744   -1.189287    2.295244
     49          1           0       -3.181575   -2.453612    3.318227
     50          1           0       -2.466912   -1.012651    4.056311
     51          6           0       -0.984496   -2.441287    3.328542
     52          1           0       -0.875629   -2.916297    4.312101
     53          1           0       -0.178634   -1.700178    3.239227
     54          6           0       -0.765746   -3.543028    2.246052
     55          1           0       -1.487627   -4.355986    2.391326
     56          1           0        0.242955   -3.959433    2.343915
     57          6           0       -0.914754   -2.946079    0.860026
     58          8           0        0.013126   -2.163305    0.418420
     59          7           0       -2.036692   -3.188051    0.172190
     60          1           0       -2.333683   -2.625689   -0.651561
     61          1           0       -2.735737   -3.805128    0.568753
     62         30           0        0.564950   -0.819279   -0.942848
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1726775      0.1078526      0.0918792
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2960.5619703442 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19701 LenP2D=   74106.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.66D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000137    0.000051   -0.000048 Ang=   0.02 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48717973     A.U. after    9 cycles
            NFock=  9  Conv=0.40D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19701 LenP2D=   74106.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000012764    0.000008307   -0.000014140
      3        6          -0.000016653   -0.000015472   -0.000013594
      4        6           0.000033677    0.000143686   -0.000057512
      5        8           0.000063021    0.000021775   -0.000038596
      6        8          -0.000048225   -0.000061991    0.000059211
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000010393   -0.000003911    0.000022570
      9        6          -0.000010520   -0.000009373   -0.000017064
     10        6           0.000038714   -0.000001619   -0.000026673
     11        7           0.000000585   -0.000027196   -0.000010099
     12        6          -0.000014757    0.000032896   -0.000005027
     13        7          -0.000041731   -0.000014619    0.000010310
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000006474    0.000014028   -0.000016424
     16        6          -0.000006383   -0.000040795   -0.000005263
     17        6          -0.000013434    0.000038304    0.000022481
     18        7           0.000008370   -0.000005550   -0.000008117
     19        6          -0.000017300    0.000067425    0.000034608
     20        7           0.000020642   -0.000092724   -0.000058895
     21        1          -0.000005853    0.000006315    0.000011004
     22        1           0.000005414    0.000004036    0.000005560
     23        1          -0.000018907    0.000004595   -0.000003105
     24        1          -0.000000579   -0.000004019   -0.000000297
     25        1          -0.000007325    0.000002373    0.000003437
     26        1           0.000008451    0.000004143    0.000002378
     27        1           0.000002446   -0.000002378    0.000009461
     28        1          -0.000002947   -0.000000894   -0.000002724
     29        1           0.000007566   -0.000012248    0.000005843
     30        1          -0.000008812   -0.000004585   -0.000005578
     31        1           0.000006770   -0.000003116    0.000002199
     32        1          -0.000004882   -0.000002436    0.000000358
     33        1           0.000000060   -0.000003164    0.000009940
     34        1           0.000003174    0.000001307   -0.000005634
     35        1          -0.000007080   -0.000005631    0.000007939
     36        1          -0.000000310   -0.000006968    0.000008147
     37        1          -0.000003735   -0.000001692    0.000000796
     38        1          -0.000010576   -0.000002067   -0.000008016
     39        1          -0.000002638    0.000001730   -0.000000841
     40        1          -0.000003300    0.000002366    0.000002276
     41        1           0.000005101   -0.000019806   -0.000006546
     42        1          -0.000007516    0.000007216   -0.000001080
     43        1           0.000009041   -0.000024256   -0.000004160
     44        8           0.000007660    0.000156945   -0.000072187
     45        1          -0.000064524   -0.000005619    0.000024578
     46        1           0.000014678   -0.000141206    0.000078794
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000004522   -0.000012178    0.000007399
     49        1           0.000019013    0.000020724   -0.000013256
     50        1           0.000012264   -0.000010738   -0.000007954
     51        6           0.000010961    0.000011350   -0.000008073
     52        1           0.000000442    0.000006077   -0.000010553
     53        1           0.000006589   -0.000021346    0.000002364
     54        6           0.000007922    0.000014585    0.000013421
     55        1           0.000003587    0.000000094    0.000006574
     56        1          -0.000008942   -0.000000685   -0.000005686
     57        6          -0.000030682   -0.000060723   -0.000183802
     58        8          -0.000075402    0.000195400    0.000140511
     59        7           0.000107222   -0.000143765    0.000145819
     60        1          -0.000035743    0.000014411   -0.000067627
     61        1           0.000001452    0.000012646    0.000007664
     62       30           0.000051190   -0.000041875    0.000026345
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000195400 RMS     0.000040613

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000267517 RMS     0.000034613
 Search for a local minimum.
 Step number  92 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   80   81   82   83   84
                                                     85   86   87   88   89
                                                     90   91   92
 DE= -8.36D-07 DEPred=-5.43D-07 R= 1.54D+00
 Trust test= 1.54D+00 RLast= 2.37D-02 DXMaxT set to 1.13D+00
 ITU=  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0 -1
 ITU=  0  0  0  0  0  0 -1  1  1  1  1  1  1  1  1  1  1  0  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  0  1  0  1
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00042   0.00061   0.00150   0.00239   0.00248
     Eigenvalues ---    0.00263   0.00280   0.00299   0.00352   0.00363
     Eigenvalues ---    0.00541   0.00699   0.00783   0.01065   0.01203
     Eigenvalues ---    0.01386   0.01588   0.01676   0.02117   0.02143
     Eigenvalues ---    0.02194   0.02328   0.02381   0.02459   0.02512
     Eigenvalues ---    0.02571   0.02746   0.02834   0.03071   0.03268
     Eigenvalues ---    0.03284   0.03387   0.03534   0.03667   0.03755
     Eigenvalues ---    0.03898   0.04031   0.04165   0.04300   0.04525
     Eigenvalues ---    0.04670   0.04697   0.04768   0.05105   0.05265
     Eigenvalues ---    0.05341   0.05363   0.05385   0.05457   0.05459
     Eigenvalues ---    0.05522   0.05562   0.05574   0.05603   0.05654
     Eigenvalues ---    0.05863   0.06662   0.07429   0.08125   0.08544
     Eigenvalues ---    0.08675   0.08884   0.08942   0.09285   0.09467
     Eigenvalues ---    0.09576   0.10202   0.11638   0.11794   0.12434
     Eigenvalues ---    0.12486   0.12895   0.12938   0.13341   0.13648
     Eigenvalues ---    0.13823   0.14787   0.15420   0.15576   0.15756
     Eigenvalues ---    0.15876   0.15931   0.15942   0.15992   0.15997
     Eigenvalues ---    0.16005   0.16012   0.16029   0.16035   0.16060
     Eigenvalues ---    0.16064   0.16080   0.16111   0.16128   0.16487
     Eigenvalues ---    0.16576   0.16934   0.17587   0.18003   0.19185
     Eigenvalues ---    0.19770   0.20857   0.21149   0.21800   0.22520
     Eigenvalues ---    0.22782   0.22924   0.23048   0.23550   0.23996
     Eigenvalues ---    0.24533   0.24629   0.25148   0.26402   0.27884
     Eigenvalues ---    0.28404   0.28748   0.29161   0.29418   0.30168
     Eigenvalues ---    0.30693   0.31110   0.32336   0.32549   0.33348
     Eigenvalues ---    0.33965   0.36229   0.36798   0.36890   0.37023
     Eigenvalues ---    0.37113   0.37179   0.37209   0.37214   0.37218
     Eigenvalues ---    0.37226   0.37229   0.37229   0.37236   0.37239
     Eigenvalues ---    0.37241   0.37255   0.37258   0.37266   0.37270
     Eigenvalues ---    0.37276   0.37316   0.37355   0.37470   0.37546
     Eigenvalues ---    0.37730   0.38096   0.38482   0.40823   0.42495
     Eigenvalues ---    0.43351   0.43980   0.46310   0.47324   0.47559
     Eigenvalues ---    0.47709   0.47808   0.49165   0.50421   0.50967
     Eigenvalues ---    0.57161   0.59248   0.60008   0.60229   0.61614
     Eigenvalues ---    0.65016   0.68942   0.86920   3.319721000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    92   91   90   89   88
 RFO step:  Lambda=-3.80139312D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    2.15696   -0.86342   -0.68821    0.33141    0.06326
 Iteration  1 RMS(Cart)=  0.00765596 RMS(Int)=  0.00001766
 Iteration  2 RMS(Cart)=  0.00003540 RMS(Int)=  0.00000266
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000266
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438  -0.00001   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00004   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00000   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383  -0.00002   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117  -0.00003   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691   0.00000   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00002   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937  -0.00002   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560  -0.00001   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00004   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00000   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00000   0.00000   0.00000   0.00000   6.28752
    R1        2.92114   0.00002   0.00003   0.00001   0.00005   2.92119
    R2        2.07425   0.00000   0.00002  -0.00002   0.00000   2.07425
    R3        2.07441   0.00001  -0.00002   0.00000  -0.00002   2.07439
    R4        2.07317  -0.00002   0.00002  -0.00002   0.00000   2.07316
    R5        2.94172  -0.00001  -0.00003   0.00003   0.00000   2.94172
    R6        2.07567   0.00000  -0.00001   0.00000   0.00000   2.07567
    R7        2.07617   0.00000   0.00001  -0.00001   0.00000   2.07617
    R8        2.86927  -0.00001   0.00003  -0.00002   0.00001   2.86928
    R9        2.06924  -0.00001  -0.00001   0.00000  -0.00001   2.06923
   R10        2.07213  -0.00001   0.00002  -0.00003   0.00000   2.07213
   R11        2.52646  -0.00002  -0.00028   0.00005  -0.00023   2.52623
   R12        2.39485   0.00007  -0.00004   0.00001  -0.00003   2.39482
   R13        2.14881  -0.00002  -0.00063  -0.00041  -0.00104   2.14777
   R14        6.84147   0.00002   0.00437   0.00110   0.00547   6.84694
   R15        2.92226   0.00000  -0.00016  -0.00006  -0.00022   2.92204
   R16        2.07184   0.00000   0.00003   0.00001   0.00004   2.07188
   R17        2.07062  -0.00001   0.00000  -0.00001  -0.00001   2.07061
   R18        2.07700  -0.00001   0.00006   0.00001   0.00007   2.07708
   R19        2.83707   0.00000   0.00009   0.00003   0.00012   2.83719
   R20        2.06974  -0.00001   0.00002   0.00001   0.00003   2.06978
   R21        2.07839  -0.00001  -0.00001   0.00001   0.00000   2.07839
   R22        2.61656   0.00001   0.00006   0.00000   0.00006   2.61662
   R23        2.65331  -0.00001  -0.00016   0.00000  -0.00016   2.65315
   R24        2.65647   0.00000  -0.00017  -0.00004  -0.00020   2.65626
   R25        2.04006  -0.00001  -0.00005  -0.00003  -0.00008   2.03998
   R26        2.58449  -0.00004   0.00014   0.00000   0.00015   2.58464
   R27        1.91238   0.00000  -0.00001   0.00000  -0.00001   1.91237
   R28        2.53676  -0.00001  -0.00003  -0.00001  -0.00004   2.53672
   R29        2.03563   0.00000  -0.00001   0.00001  -0.00001   2.03563
   R30        3.92239  -0.00002   0.00018  -0.00002   0.00017   3.92256
   R31        2.93975   0.00001   0.00011  -0.00003   0.00007   2.93982
   R32        2.07365  -0.00001   0.00000   0.00000   0.00000   2.07365
   R33        2.07247   0.00000  -0.00001  -0.00001  -0.00002   2.07245
   R34        2.07103  -0.00001  -0.00002   0.00001  -0.00001   2.07102
   R35        2.84143   0.00000   0.00000   0.00000   0.00000   2.84143
   R36        2.07058   0.00000   0.00000   0.00000   0.00000   2.07058
   R37        2.07614   0.00000  -0.00001   0.00001  -0.00001   2.07614
   R38        2.61955   0.00001   0.00003  -0.00002   0.00001   2.61956
   R39        2.65291   0.00000  -0.00011   0.00001  -0.00010   2.65281
   R40        2.65454   0.00000  -0.00004  -0.00002  -0.00007   2.65448
   R41        2.03783   0.00000  -0.00001  -0.00001  -0.00002   2.03781
   R42        2.58856  -0.00002  -0.00002   0.00000  -0.00002   2.58854
   R43        1.91421   0.00000  -0.00001   0.00000  -0.00001   1.91420
   R44        2.53627  -0.00001  -0.00001  -0.00001  -0.00001   2.53626
   R45        2.03794   0.00000  -0.00001  -0.00001  -0.00002   2.03792
   R46        3.92565   0.00000  -0.00049  -0.00008  -0.00057   3.92508
   R47        1.83709  -0.00003  -0.00006   0.00007   0.00001   1.83710
   R48        2.44810  -0.00010   0.00124   0.00062   0.00186   2.44997
   R49        3.64822   0.00001  -0.00007  -0.00002  -0.00010   3.64812
   R50        2.06733  -0.00001   0.00001   0.00001   0.00001   2.06735
   R51        2.07611  -0.00003  -0.00004   0.00005   0.00000   2.07611
   R52        2.07287  -0.00001   0.00004   0.00000   0.00004   2.07291
   R53        2.92136   0.00002   0.00009   0.00002   0.00011   2.92147
   R54        2.07429  -0.00001  -0.00003   0.00002  -0.00001   2.07428
   R55        2.07581  -0.00001  -0.00002   0.00004   0.00002   2.07583
   R56        2.94789  -0.00002  -0.00007   0.00002  -0.00006   2.94783
   R57        2.07278   0.00000   0.00005  -0.00002   0.00003   2.07281
   R58        2.07048  -0.00001   0.00004   0.00001   0.00005   2.07052
   R59        2.86567  -0.00002  -0.00005   0.00000  -0.00005   2.86562
   R60        2.44112   0.00002  -0.00005  -0.00006  -0.00011   2.44102
   R61        2.52857  -0.00009   0.00003   0.00002   0.00005   2.52863
   R62        3.76239   0.00001   0.00031  -0.00009   0.00022   3.76261
   R63        1.96660   0.00007  -0.00008  -0.00001  -0.00009   1.96651
   R64        1.91480  -0.00001   0.00000  -0.00002  -0.00002   1.91478
    A1        1.94059   0.00001  -0.00004   0.00002  -0.00002   1.94057
    A2        1.93101   0.00000   0.00004  -0.00003   0.00001   1.93102
    A3        1.93553   0.00000  -0.00001   0.00000  -0.00001   1.93552
    A4        1.88521  -0.00001   0.00000   0.00001   0.00001   1.88522
    A5        1.88568   0.00000  -0.00002  -0.00001  -0.00002   1.88566
    A6        1.88379   0.00000   0.00003   0.00002   0.00005   1.88384
    A7        1.99444  -0.00003  -0.00002   0.00001  -0.00002   1.99442
    A8        1.91080   0.00000   0.00000   0.00000   0.00001   1.91081
    A9        1.91558   0.00001   0.00003  -0.00001   0.00002   1.91559
   A10        1.87444   0.00001  -0.00003  -0.00001  -0.00004   1.87440
   A11        1.89989   0.00001  -0.00002   0.00000  -0.00001   1.89988
   A12        1.86392  -0.00001   0.00004   0.00001   0.00005   1.86397
   A13        1.96336  -0.00003   0.00024  -0.00005   0.00019   1.96355
   A14        1.91900  -0.00001  -0.00002  -0.00008  -0.00010   1.91890
   A15        1.90173   0.00002  -0.00007   0.00003  -0.00004   1.90169
   A16        1.88221   0.00001  -0.00011   0.00003  -0.00009   1.88213
   A17        1.89636   0.00001  -0.00007   0.00003  -0.00003   1.89633
   A18        1.90015   0.00000   0.00002   0.00004   0.00006   1.90020
   A19        2.01954   0.00005   0.00012   0.00001   0.00013   2.01967
   A20        2.12531  -0.00004  -0.00007  -0.00003  -0.00010   2.12520
   A21        2.13781  -0.00001  -0.00004   0.00001  -0.00003   2.13779
   A22        2.01994   0.00005  -0.00002  -0.00015  -0.00017   2.01977
   A23        1.48330  -0.00005  -0.00036  -0.00011  -0.00047   1.48283
   A24        1.94180   0.00000   0.00006   0.00006   0.00012   1.94192
   A25        1.92430   0.00001   0.00003  -0.00002   0.00001   1.92430
   A26        1.95687   0.00000   0.00012   0.00001   0.00013   1.95699
   A27        1.88487   0.00000  -0.00005  -0.00002  -0.00007   1.88480
   A28        1.88876   0.00000   0.00003   0.00006   0.00008   1.88885
   A29        1.86409   0.00000  -0.00021  -0.00008  -0.00029   1.86380
   A30        1.96532   0.00001   0.00023   0.00009   0.00034   1.96566
   A31        1.91780   0.00001  -0.00002   0.00003   0.00001   1.91781
   A32        1.91053  -0.00001  -0.00007  -0.00004  -0.00011   1.91042
   A33        1.88838   0.00000  -0.00007   0.00001  -0.00007   1.88831
   A34        1.92257  -0.00001  -0.00007  -0.00007  -0.00014   1.92243
   A35        1.85596   0.00000  -0.00001  -0.00004  -0.00005   1.85591
   A36        2.30991   0.00005  -0.00030  -0.00002  -0.00033   2.30957
   A37        2.13867  -0.00005   0.00032   0.00004   0.00036   2.13903
   A38        1.83456   0.00000  -0.00001  -0.00001  -0.00002   1.83454
   A39        1.90788  -0.00002   0.00002   0.00001   0.00003   1.90791
   A40        2.25574   0.00001   0.00005  -0.00004   0.00001   2.25575
   A41        2.11934   0.00000  -0.00008   0.00002  -0.00006   2.11927
   A42        1.90097   0.00001   0.00001   0.00000   0.00001   1.90098
   A43        2.18703  -0.00001   0.00003  -0.00004  -0.00001   2.18702
   A44        2.19481   0.00000  -0.00004   0.00003   0.00000   2.19481
   A45        1.91450   0.00001  -0.00007  -0.00001  -0.00007   1.91443
   A46        2.16708   0.00000  -0.00011  -0.00003  -0.00014   2.16694
   A47        2.20159   0.00000   0.00018   0.00003   0.00021   2.20181
   A48        1.86684   0.00000   0.00004   0.00001   0.00005   1.86689
   A49        2.21284   0.00002   0.00016  -0.00006   0.00008   2.21292
   A50        2.19740  -0.00003  -0.00030  -0.00002  -0.00031   2.19709
   A51        1.94734   0.00000  -0.00004   0.00001  -0.00003   1.94731
   A52        1.93440   0.00000   0.00000   0.00002   0.00002   1.93442
   A53        1.92228   0.00000  -0.00005  -0.00001  -0.00006   1.92222
   A54        1.88800   0.00000  -0.00003  -0.00003  -0.00006   1.88794
   A55        1.88289   0.00000   0.00002  -0.00002   0.00001   1.88290
   A56        1.88701   0.00000   0.00010   0.00003   0.00013   1.88713
   A57        1.96246   0.00001   0.00011   0.00003   0.00015   1.96261
   A58        1.90840   0.00000  -0.00001   0.00000  -0.00001   1.90839
   A59        1.91207   0.00000  -0.00006   0.00001  -0.00005   1.91201
   A60        1.89650   0.00000  -0.00013  -0.00001  -0.00014   1.89635
   A61        1.92423   0.00000  -0.00001  -0.00001  -0.00002   1.92420
   A62        1.85708   0.00000   0.00010  -0.00002   0.00008   1.85716
   A63        2.30265   0.00001  -0.00014   0.00003  -0.00011   2.30255
   A64        2.14967  -0.00002   0.00023  -0.00003   0.00019   2.14987
   A65        1.82726   0.00001   0.00000   0.00000  -0.00001   1.82725
   A66        1.91522  -0.00002  -0.00002   0.00002   0.00000   1.91522
   A67        2.24588   0.00001  -0.00012  -0.00003  -0.00016   2.24573
   A68        2.12193   0.00001   0.00015   0.00001   0.00016   2.12209
   A69        1.90474   0.00000   0.00004  -0.00002   0.00002   1.90476
   A70        2.18887   0.00001   0.00008   0.00001   0.00009   2.18896
   A71        2.18944   0.00000  -0.00010   0.00001  -0.00009   2.18935
   A72        1.91404   0.00001  -0.00003   0.00001  -0.00001   1.91403
   A73        2.17244   0.00000   0.00001   0.00001   0.00002   2.17246
   A74        2.19656   0.00000   0.00002  -0.00002  -0.00001   2.19655
   A75        1.86334   0.00001   0.00001  -0.00001   0.00000   1.86334
   A76        2.17907   0.00002   0.00045   0.00037   0.00082   2.17988
   A77        2.16991  -0.00003   0.00017  -0.00018  -0.00001   2.16990
   A78        2.00591  -0.00001   0.00036   0.00000   0.00037   2.00627
   A79        2.22768   0.00002  -0.00051  -0.00018  -0.00068   2.22700
   A80        1.97069   0.00000   0.00009   0.00017   0.00025   1.97094
   A81        1.06327   0.00002  -0.00211  -0.00088  -0.00299   1.06028
   A82        3.00369   0.00002  -0.00066  -0.00002  -0.00068   3.00301
   A83        1.88533  -0.00001  -0.00005  -0.00003  -0.00008   1.88525
   A84        1.88097   0.00001   0.00009   0.00001   0.00011   1.88108
   A85        1.95361   0.00000   0.00004  -0.00006  -0.00002   1.95359
   A86        1.87488   0.00001   0.00014  -0.00002   0.00012   1.87500
   A87        1.94151   0.00001  -0.00005   0.00006   0.00001   1.94152
   A88        1.92463  -0.00001  -0.00017   0.00004  -0.00013   1.92449
   A89        1.91681   0.00001   0.00012   0.00002   0.00013   1.91694
   A90        1.91460   0.00001  -0.00026  -0.00002  -0.00029   1.91431
   A91        1.98959  -0.00001   0.00005   0.00005   0.00009   1.98968
   A92        1.86717   0.00000   0.00003  -0.00002   0.00000   1.86718
   A93        1.87784   0.00001   0.00003   0.00003   0.00006   1.87790
   A94        1.89357  -0.00001   0.00005  -0.00005   0.00000   1.89358
   A95        1.91693   0.00002   0.00006   0.00006   0.00012   1.91704
   A96        1.91297   0.00002  -0.00003   0.00000  -0.00003   1.91295
   A97        1.92031  -0.00007   0.00001  -0.00008  -0.00007   1.92025
   A98        1.88850  -0.00001  -0.00010  -0.00002  -0.00012   1.88839
   A99        1.92639   0.00002  -0.00008  -0.00003  -0.00011   1.92628
   A100       1.89833   0.00003   0.00013   0.00006   0.00020   1.89853
   A101       2.07192  -0.00012   0.00006  -0.00011  -0.00005   2.07187
   A102       2.07264  -0.00009   0.00004  -0.00003   0.00001   2.07266
   A103       2.13663   0.00021  -0.00013   0.00013   0.00000   2.13663
   A104       2.57155   0.00027   0.00008  -0.00091  -0.00083   2.57072
   A105       2.15132   0.00005  -0.00042  -0.00005  -0.00047   2.15085
   A106       2.07991  -0.00003   0.00017  -0.00006   0.00011   2.08002
   A107       2.02862  -0.00002   0.00016  -0.00006   0.00010   2.02872
   A108       1.71996   0.00004   0.00033   0.00048   0.00083   1.72079
   A109       1.86863  -0.00007   0.00012   0.00004   0.00015   1.86878
   A110       1.83081   0.00001  -0.00221  -0.00120  -0.00341   1.82741
   A111       2.01440  -0.00002  -0.00106  -0.00090  -0.00196   2.01244
   A112       1.86880  -0.00004   0.00080   0.00033   0.00112   1.86992
   A113       2.11105   0.00007   0.00156   0.00107   0.00263   2.11368
    D1       -0.94558  -0.00001   0.00041  -0.00013   0.00028  -0.94530
    D2        1.15741  -0.00001   0.00036  -0.00014   0.00022   1.15764
    D3       -3.08520  -0.00001   0.00043  -0.00013   0.00030  -3.08490
    D4       -3.04047   0.00000   0.00041  -0.00013   0.00028  -3.04019
    D5       -0.93748  -0.00001   0.00036  -0.00014   0.00022  -0.93725
    D6        1.10310   0.00000   0.00043  -0.00013   0.00030   1.10340
    D7        1.15292   0.00000   0.00036  -0.00013   0.00023   1.15315
    D8       -3.02727   0.00000   0.00031  -0.00014   0.00017  -3.02710
    D9       -0.98669   0.00000   0.00038  -0.00013   0.00025  -0.98645
   D10       -1.01927   0.00000  -0.00081  -0.00018  -0.00099  -1.02025
   D11        1.07872  -0.00001  -0.00081  -0.00023  -0.00104   1.07769
   D12       -3.12326  -0.00001  -0.00083  -0.00021  -0.00104  -3.12431
   D13        3.14080   0.00000  -0.00078  -0.00018  -0.00095   3.13985
   D14       -1.04439   0.00000  -0.00078  -0.00023  -0.00100  -1.04540
   D15        1.03681   0.00000  -0.00080  -0.00021  -0.00101   1.03579
   D16        1.12887   0.00000  -0.00081  -0.00018  -0.00098   1.12788
   D17       -3.05633  -0.00001  -0.00080  -0.00023  -0.00103  -3.05737
   D18       -0.97513   0.00000  -0.00083  -0.00021  -0.00104  -0.97617
   D19       -1.26867  -0.00003  -0.00050  -0.00153  -0.00204  -1.27071
   D20        1.83892  -0.00003  -0.00022  -0.00171  -0.00193   1.83699
   D21        2.89541  -0.00001  -0.00056  -0.00142  -0.00198   2.89343
   D22       -0.28018  -0.00001  -0.00027  -0.00160  -0.00187  -0.28205
   D23        0.83841  -0.00001  -0.00049  -0.00150  -0.00198   0.83643
   D24       -2.33718  -0.00001  -0.00020  -0.00167  -0.00187  -2.33905
   D25        3.13725  -0.00001  -0.00046  -0.00059  -0.00105   3.13620
   D26        0.02992  -0.00001  -0.00074  -0.00041  -0.00116   0.02877
   D27        2.98026   0.00000   0.00068   0.00047   0.00116   2.98142
   D28       -0.19765   0.00000   0.00099   0.00028   0.00128  -0.19637
   D29       -1.51892  -0.00003  -0.00241   0.00126  -0.00115  -1.52006
   D30        1.04581   0.00000   0.00089   0.00081   0.00169   1.04750
   D31       -0.99105  -0.00001  -0.00071   0.00029  -0.00042  -0.99146
   D32        1.11524   0.00000  -0.00066   0.00039  -0.00027   1.11497
   D33       -3.13587   0.00000  -0.00073   0.00034  -0.00039  -3.13625
   D34       -3.08185  -0.00001  -0.00071   0.00030  -0.00042  -3.08227
   D35       -0.97556   0.00000  -0.00067   0.00040  -0.00027  -0.97583
   D36        1.05651   0.00000  -0.00073   0.00035  -0.00039   1.05613
   D37        1.12688  -0.00001  -0.00055   0.00041  -0.00014   1.12674
   D38       -3.05002   0.00000  -0.00050   0.00051   0.00001  -3.05001
   D39       -1.01794   0.00000  -0.00056   0.00046  -0.00011  -1.01805
   D40        2.30687   0.00002   0.00650   0.00325   0.00975   2.31662
   D41       -0.82274   0.00001   0.00556   0.00286   0.00842  -0.81433
   D42        0.18379   0.00000   0.00643   0.00315   0.00957   0.19336
   D43       -2.94582   0.00000   0.00549   0.00275   0.00824  -2.93758
   D44       -1.83825   0.00001   0.00652   0.00322   0.00974  -1.82851
   D45        1.31532   0.00000   0.00558   0.00283   0.00841   1.32373
   D46       -3.13462   0.00000  -0.00106  -0.00034  -0.00141  -3.13603
   D47       -0.01609   0.00000  -0.00156  -0.00096  -0.00251  -0.01861
   D48       -0.00349   0.00000  -0.00024   0.00000  -0.00024  -0.00373
   D49        3.11504   0.00000  -0.00073  -0.00061  -0.00135   3.11369
   D50        3.13259   0.00000   0.00085   0.00029   0.00115   3.13373
   D51        0.01905   0.00000   0.00079   0.00048   0.00127   0.02032
   D52        0.00017   0.00000   0.00014  -0.00001   0.00013   0.00029
   D53       -3.11338   0.00000   0.00007   0.00018   0.00026  -3.11312
   D54        0.00560   0.00000   0.00026   0.00001   0.00027   0.00586
   D55       -3.02241   0.00002   0.00125   0.00069   0.00194  -3.02047
   D56       -3.11506   0.00000   0.00071   0.00057   0.00127  -3.11379
   D57        0.14012   0.00001   0.00170   0.00125   0.00294   0.14306
   D58        0.00338   0.00001   0.00002   0.00001   0.00003   0.00342
   D59        3.14047   0.00000   0.00008   0.00029   0.00036   3.14084
   D60        3.11677   0.00001   0.00008  -0.00018  -0.00009   3.11668
   D61       -0.02933   0.00000   0.00014   0.00010   0.00024  -0.02909
   D62       -0.00546  -0.00001  -0.00017  -0.00001  -0.00018  -0.00564
   D63        3.02384  -0.00001  -0.00111  -0.00069  -0.00180   3.02204
   D64        3.14075   0.00000  -0.00022  -0.00030  -0.00052   3.14023
   D65       -0.11314  -0.00001  -0.00117  -0.00097  -0.00214  -0.11528
   D66        2.23070  -0.00002  -0.00678  -0.00534  -0.01213   2.21857
   D67        0.13615   0.00001  -0.00580  -0.00457  -0.01038   0.12577
   D68       -2.12709  -0.00005  -0.00639  -0.00514  -0.01153  -2.13862
   D69       -0.77665  -0.00001  -0.00564  -0.00454  -0.01018  -0.78683
   D70       -2.87120   0.00002  -0.00466  -0.00377  -0.00843  -2.87964
   D71        1.14874  -0.00003  -0.00525  -0.00434  -0.00959   1.13916
   D72       -1.04841   0.00000  -0.00032  -0.00017  -0.00048  -1.04890
   D73        3.12661   0.00000  -0.00022  -0.00017  -0.00039   3.12621
   D74        1.09767   0.00000  -0.00030  -0.00016  -0.00045   1.09722
   D75        1.05679   0.00000  -0.00038  -0.00019  -0.00057   1.05622
   D76       -1.05137   0.00000  -0.00028  -0.00019  -0.00048  -1.05185
   D77       -3.08031   0.00000  -0.00036  -0.00018  -0.00054  -3.08084
   D78       -3.13899   0.00000  -0.00029  -0.00014  -0.00044  -3.13943
   D79        1.03603   0.00000  -0.00019  -0.00015  -0.00035   1.03568
   D80       -0.99291   0.00000  -0.00027  -0.00014  -0.00041  -0.99331
   D81       -1.64300   0.00001  -0.00164  -0.00007  -0.00170  -1.64470
   D82        1.39285   0.00000  -0.00043  -0.00011  -0.00054   1.39231
   D83        0.47199   0.00000  -0.00167  -0.00005  -0.00172   0.47027
   D84       -2.77534   0.00000  -0.00046  -0.00010  -0.00055  -2.77590
   D85        2.50094   0.00000  -0.00163  -0.00008  -0.00172   2.49922
   D86       -0.74640   0.00000  -0.00042  -0.00013  -0.00055  -0.74695
   D87        3.03341  -0.00001   0.00083   0.00014   0.00098   3.03439
   D88       -0.12703  -0.00001   0.00137  -0.00003   0.00133  -0.12569
   D89       -0.01672   0.00000  -0.00023   0.00019  -0.00003  -0.01675
   D90        3.10603   0.00000   0.00031   0.00001   0.00031   3.10635
   D91       -3.05076   0.00001  -0.00064  -0.00013  -0.00077  -3.05153
   D92        0.10773   0.00000  -0.00195  -0.00022  -0.00217   0.10556
   D93        0.00957   0.00000   0.00028  -0.00016   0.00012   0.00969
   D94       -3.11513   0.00000  -0.00103  -0.00025  -0.00129  -3.11642
   D95        0.01795   0.00000   0.00009  -0.00014  -0.00006   0.01789
   D96       -2.74020   0.00002  -0.00157  -0.00053  -0.00211  -2.74231
   D97       -3.10638   0.00000  -0.00040   0.00002  -0.00038  -3.10675
   D98        0.41865   0.00003  -0.00205  -0.00037  -0.00242   0.41623
   D99        0.00132   0.00000  -0.00024   0.00008  -0.00016   0.00116
   D100       3.12565   0.00001  -0.00037   0.00008  -0.00028   3.12537
   D101       3.12601   0.00000   0.00108   0.00017   0.00124   3.12726
   D102      -0.03284   0.00001   0.00095   0.00017   0.00113  -0.03172
   D103      -0.01160   0.00000   0.00010   0.00004   0.00014  -0.01147
   D104       2.74909  -0.00001   0.00182   0.00057   0.00239   2.75148
   D105      -3.13564  -0.00001   0.00022   0.00003   0.00026  -3.13538
   D106      -0.37495  -0.00002   0.00194   0.00057   0.00252  -0.37243
   D107       1.20605   0.00002  -0.00078  -0.00078  -0.00155   1.20450
   D108      -3.09486  -0.00004  -0.00084  -0.00079  -0.00162  -3.09649
   D109      -0.68850   0.00001   0.00127   0.00025   0.00152  -0.68698
   D110      -1.48687   0.00004  -0.00270  -0.00130  -0.00399  -1.49087
   D111       0.49539  -0.00002  -0.00276  -0.00131  -0.00407   0.49133
   D112       2.90176   0.00003  -0.00065  -0.00027  -0.00092   2.90084
   D113      -0.80746   0.00001  -0.00065  -0.00057  -0.00121  -0.80866
   D114       1.88442   0.00003  -0.00074  -0.00055  -0.00129   1.88313
   D115       2.92277   0.00002   0.00565   0.00055   0.00620   2.92897
   D116       0.16420   0.00000   0.00591   0.00062   0.00653   0.17073
   D117       2.83311   0.00004   0.00056   0.00127   0.00183   2.83494
   D118       0.93872   0.00004   0.00059   0.00110   0.00169   0.94040
   D119      -1.35832   0.00005  -0.00125   0.00041  -0.00084  -1.35916
   D120      -0.75072   0.00006   0.00052   0.00125   0.00177  -0.74895
   D121      -2.64512   0.00006   0.00056   0.00108   0.00163  -2.64349
   D122       1.34103   0.00007  -0.00129   0.00040  -0.00089   1.34014
   D123       3.07276   0.00000   0.00017  -0.00025  -0.00008   3.07267
   D124       1.02529   0.00000   0.00022  -0.00021   0.00000   1.02529
   D125      -1.10194   0.00001   0.00032  -0.00017   0.00015  -1.10179
   D126      -1.09940   0.00000   0.00010  -0.00029  -0.00019  -1.09960
   D127       3.13631  -0.00001   0.00015  -0.00025  -0.00010   3.13621
   D128       1.00908   0.00000   0.00025  -0.00021   0.00004   1.00913
   D129       0.97893   0.00000   0.00013  -0.00025  -0.00012   0.97881
   D130      -1.06855   0.00000   0.00019  -0.00022  -0.00003  -1.06858
   D131       3.08742   0.00001   0.00029  -0.00017   0.00012   3.08753
   D132      -1.11977   0.00000  -0.00142  -0.00083  -0.00225  -1.12202
   D133       3.09084  -0.00001  -0.00131  -0.00085  -0.00216   3.08868
   D134       1.00416  -0.00001  -0.00146  -0.00088  -0.00235   1.00181
   D135       1.01032   0.00000  -0.00122  -0.00076  -0.00198   1.00834
   D136      -1.06225  -0.00001  -0.00111  -0.00078  -0.00189  -1.06414
   D137       3.13425   0.00000  -0.00127  -0.00081  -0.00208   3.13217
   D138       3.02463   0.00000  -0.00114  -0.00080  -0.00194   3.02269
   D139       0.95206  -0.00001  -0.00104  -0.00082  -0.00186   0.95021
   D140      -1.13462  -0.00001  -0.00119  -0.00085  -0.00204  -1.13666
   D141       1.25677   0.00001  -0.00178  -0.00100  -0.00277   1.25399
   D142      -1.81872  -0.00002  -0.00127  -0.00088  -0.00215  -1.82087
   D143      -2.90813   0.00000  -0.00175  -0.00100  -0.00274  -2.91087
   D144       0.29957  -0.00002  -0.00124  -0.00088  -0.00212   0.29745
   D145      -0.83881   0.00001  -0.00183  -0.00100  -0.00283  -0.84163
   D146       2.36889  -0.00001  -0.00132  -0.00088  -0.00221   2.36669
   D147      -2.89482   0.00015  -0.00077  -0.00067  -0.00145  -2.89626
   D148       0.17811   0.00016  -0.00129  -0.00080  -0.00209   0.17602
   D149       2.84190   0.00001  -0.00065  -0.00067  -0.00132   2.84058
   D150      -0.06037   0.00001  -0.00020   0.00020   0.00000  -0.06037
   D151      -0.23100   0.00000  -0.00013  -0.00054  -0.00067  -0.23167
   D152      -3.13327   0.00000   0.00032   0.00033   0.00065  -3.13262
   D153       1.72857   0.00015   0.00058   0.00017   0.00074   1.72931
   D154      -2.73879   0.00018   0.00038   0.00035   0.00074  -2.73805
   D155      -0.38166   0.00018   0.00127   0.00043   0.00171  -0.37996
         Item               Value     Threshold  Converged?
 Maximum Force            0.000266     0.000450     YES
 RMS     Force            0.000035     0.000300     YES
 Maximum Displacement     0.054523     0.001800     NO 
 RMS     Displacement     0.007657     0.001200     NO 
 Predicted change in Energy=-7.419861D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.159531    0.768953    1.004874
      2          6           0       -4.587904    1.431087   -0.324658
      3          6           0       -4.717635    0.441795   -1.519547
      4          6           0       -3.422606   -0.297678   -1.805004
      5          8           0       -2.453134    0.427714   -2.371596
      6          8           0       -3.265497   -1.514647   -1.488294
      7          6           0       -1.287889    5.026935    1.775006
      8          6           0       -0.840145    4.569207    0.367531
      9          6           0       -0.264332    3.182638    0.367128
     10          6           0       -0.484557    2.081808   -0.443393
     11          7           0        0.684154    2.758146    1.311243
     12          6           0        1.006895    1.453065    1.059662
     13          7           0        0.316414    1.013436   -0.004263
     14          6           0        6.026779    1.209513    1.208424
     15          6           0        5.959999   -0.234459    0.633406
     16          6           0        4.736694   -0.460116   -0.211269
     17          6           0        3.486661   -0.978700    0.088847
     18          7           0        4.634195   -0.032795   -1.544521
     19          6           0        3.366496   -0.281994   -1.999697
     20          7           0        2.639924   -0.849826   -1.024517
     21          1           0       -4.826208   -0.062811    1.266675
     22          1           0       -4.186444    1.496985    1.825989
     23          1           0       -3.137570    0.376174    0.934965
     24          1           0       -5.563894    1.917690   -0.193762
     25          1           0       -3.872930    2.220761   -0.593517
     26          1           0       -5.489603   -0.304421   -1.304534
     27          1           0       -5.006346    1.002501   -2.416551
     28          1           0       -2.016720    4.330682    2.206416
     29          1           0       -1.755763    6.016276    1.721159
     30          1           0       -0.441546    5.113460    2.470943
     31          1           0       -1.693843    4.585154   -0.318459
     32          1           0       -0.107072    5.283934   -0.034231
     33          1           0       -1.159269    1.973025   -1.279018
     34          1           0        1.047353    3.321489    2.069426
     35          1           0        1.714599    0.882780    1.637851
     36          1           0        6.051278    1.961246    0.409409
     37          1           0        5.158570    1.416068    1.845828
     38          1           0        6.931618    1.332827    1.814348
     39          1           0        5.953032   -0.954133    1.459594
     40          1           0        6.868031   -0.440293    0.050198
     41          1           0        3.150403   -1.439768    1.003838
     42          1           0        5.382680    0.380451   -2.087727
     43          1           0        3.014140   -0.037470   -2.989163
     44          8           0       -0.327395   -0.710122   -2.650643
     45          1           0       -0.208748   -1.291452   -3.420745
     46          1           0       -1.481829   -0.124324   -2.580314
     47          6           0       -2.352710   -1.728854    3.235028
     48          1           0       -2.466182   -1.184682    2.292784
     49          1           0       -3.181024   -2.446128    3.315062
     50          1           0       -2.462644   -1.007268    4.053870
     51          6           0       -0.983876   -2.441212    3.329213
     52          1           0       -0.878107   -2.916090    4.313169
     53          1           0       -0.175579   -1.702622    3.240889
     54          6           0       -0.766786   -3.544060    2.247561
     55          1           0       -1.490077   -4.355735    2.393127
     56          1           0        0.241162   -3.962204    2.346038
     57          6           0       -0.914579   -2.947765    0.861153
     58          8           0        0.013168   -2.164394    0.420490
     59          7           0       -2.035771   -3.190367    0.172269
     60          1           0       -2.332259   -2.627481   -0.651244
     61          1           0       -2.735093   -3.807455    0.568297
     62         30           0        0.564683   -0.821557   -0.942244
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1726369      0.1079038      0.0919378
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2960.9223566674 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19701 LenP2D=   74113.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.66D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000088    0.000141   -0.000093 Ang=   0.02 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48718097     A.U. after    9 cycles
            NFock=  9  Conv=0.62D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19701 LenP2D=   74113.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000030029   -0.000004338    0.000000424
      3        6          -0.000011620   -0.000009174   -0.000039035
      4        6          -0.000041968    0.000082981   -0.000007229
      5        8           0.000155760    0.000054565   -0.000086686
      6        8          -0.000049859   -0.000080450    0.000063348
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000006096   -0.000007271    0.000036899
      9        6          -0.000049153   -0.000012302   -0.000084464
     10        6           0.000040890    0.000004591   -0.000030946
     11        7           0.000045704   -0.000056664    0.000012615
     12        6          -0.000041193    0.000089900   -0.000005317
     13        7          -0.000005243   -0.000057072    0.000035663
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000003732    0.000061745   -0.000018311
     16        6          -0.000018827   -0.000092763    0.000031347
     17        6           0.000003996    0.000063993    0.000025459
     18        7          -0.000000461    0.000057959   -0.000027753
     19        6          -0.000021837    0.000072828    0.000029392
     20        7           0.000044601   -0.000127069   -0.000049297
     21        1          -0.000004223    0.000007716    0.000011685
     22        1           0.000004827    0.000012912    0.000010517
     23        1          -0.000026265    0.000006605   -0.000005382
     24        1          -0.000002374   -0.000004223   -0.000000184
     25        1          -0.000011603    0.000001740    0.000005914
     26        1          -0.000000764    0.000007321   -0.000000067
     27        1           0.000001997   -0.000004888    0.000011049
     28        1           0.000004333    0.000003816   -0.000005428
     29        1           0.000003266   -0.000017036    0.000001602
     30        1          -0.000009044   -0.000003230   -0.000019293
     31        1           0.000012872    0.000003834    0.000001573
     32        1           0.000000470   -0.000003785    0.000001553
     33        1          -0.000003839    0.000005166    0.000013947
     34        1          -0.000005796    0.000005852   -0.000005992
     35        1          -0.000012367   -0.000015689    0.000007769
     36        1           0.000000929   -0.000004330    0.000010175
     37        1          -0.000001958   -0.000001472   -0.000000206
     38        1          -0.000008564    0.000001975   -0.000005012
     39        1           0.000004955    0.000001731    0.000000034
     40        1          -0.000000926   -0.000005496    0.000004132
     41        1           0.000004403   -0.000038166   -0.000013156
     42        1           0.000005249   -0.000020199   -0.000002834
     43        1           0.000007660   -0.000026985   -0.000007284
     44        8          -0.000024052    0.000137183   -0.000079786
     45        1          -0.000080664   -0.000002486    0.000008334
     46        1           0.000046073   -0.000108907    0.000106653
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000006595   -0.000005282    0.000010683
     49        1           0.000018403    0.000030912   -0.000004791
     50        1           0.000001031   -0.000018666   -0.000022328
     51        6           0.000010685    0.000049909   -0.000026445
     52        1          -0.000004284    0.000008854   -0.000009954
     53        1           0.000011003   -0.000039153    0.000003863
     54        6           0.000005913   -0.000026927    0.000023086
     55        1           0.000009185    0.000010627    0.000011543
     56        1          -0.000013416    0.000006641   -0.000009352
     57        6          -0.000098095   -0.000027734   -0.000146185
     58        8          -0.000009595    0.000149916    0.000072317
     59        7           0.000118593   -0.000126439    0.000136369
     60        1          -0.000033257    0.000031181   -0.000064705
     61        1           0.000006077    0.000001038    0.000013355
     62       30          -0.000001303    0.000026373    0.000050296
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000155760 RMS     0.000042422

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000219430 RMS     0.000032260
 Search for a local minimum.
 Step number  93 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   80   81   82   83   84
                                                     85   86   87   88   89
                                                     90   91   92   93
 DE= -1.24D-06 DEPred=-7.42D-07 R= 1.68D+00
 TightC=F SS=  1.41D+00  RLast= 3.96D-02 DXNew= 1.8981D+00 1.1891D-01
 Trust test= 1.68D+00 RLast= 3.96D-02 DXMaxT set to 1.13D+00
 ITU=  1  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0
 ITU= -1  0  0  0  0  0  0 -1  1  1  1  1  1  1  1  1  1  1  0  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  0  1  0
 ITU=  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00028   0.00051   0.00153   0.00229   0.00246
     Eigenvalues ---    0.00266   0.00271   0.00300   0.00351   0.00365
     Eigenvalues ---    0.00546   0.00720   0.00780   0.01054   0.01195
     Eigenvalues ---    0.01323   0.01575   0.01676   0.02040   0.02150
     Eigenvalues ---    0.02202   0.02332   0.02379   0.02469   0.02512
     Eigenvalues ---    0.02586   0.02741   0.02831   0.02979   0.03198
     Eigenvalues ---    0.03275   0.03388   0.03500   0.03650   0.03779
     Eigenvalues ---    0.03856   0.04031   0.04168   0.04302   0.04499
     Eigenvalues ---    0.04631   0.04702   0.04765   0.05113   0.05272
     Eigenvalues ---    0.05351   0.05383   0.05387   0.05456   0.05459
     Eigenvalues ---    0.05519   0.05561   0.05567   0.05603   0.05642
     Eigenvalues ---    0.05835   0.06665   0.07471   0.08133   0.08559
     Eigenvalues ---    0.08682   0.08868   0.08939   0.09257   0.09458
     Eigenvalues ---    0.09580   0.10187   0.11684   0.11804   0.12441
     Eigenvalues ---    0.12524   0.12907   0.12941   0.13251   0.13654
     Eigenvalues ---    0.14018   0.14993   0.15557   0.15622   0.15782
     Eigenvalues ---    0.15891   0.15942   0.15951   0.15993   0.15996
     Eigenvalues ---    0.16005   0.16012   0.16030   0.16042   0.16063
     Eigenvalues ---    0.16080   0.16105   0.16123   0.16194   0.16513
     Eigenvalues ---    0.16559   0.17057   0.17549   0.18120   0.19144
     Eigenvalues ---    0.19823   0.20892   0.21356   0.21800   0.22507
     Eigenvalues ---    0.22825   0.22927   0.23092   0.23574   0.24006
     Eigenvalues ---    0.24514   0.24717   0.25247   0.26216   0.27884
     Eigenvalues ---    0.28435   0.29001   0.29094   0.29473   0.30155
     Eigenvalues ---    0.30536   0.31083   0.32393   0.32601   0.33343
     Eigenvalues ---    0.34159   0.35807   0.36799   0.36904   0.37004
     Eigenvalues ---    0.37109   0.37179   0.37207   0.37214   0.37218
     Eigenvalues ---    0.37224   0.37227   0.37230   0.37237   0.37239
     Eigenvalues ---    0.37243   0.37256   0.37257   0.37260   0.37270
     Eigenvalues ---    0.37278   0.37316   0.37335   0.37463   0.37567
     Eigenvalues ---    0.37735   0.37851   0.38480   0.40567   0.42623
     Eigenvalues ---    0.43559   0.44009   0.46339   0.47349   0.47645
     Eigenvalues ---    0.47710   0.47869   0.49236   0.50643   0.51555
     Eigenvalues ---    0.57613   0.59607   0.60031   0.60926   0.61282
     Eigenvalues ---    0.65029   0.70620   0.85293   3.121831000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    93   92   91   90   89
 RFO step:  Lambda=-4.24947480D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    2.20044   -0.70572   -0.87255    0.26982    0.10800
 Iteration  1 RMS(Cart)=  0.01520430 RMS(Int)=  0.00007237
 Iteration  2 RMS(Cart)=  0.00014218 RMS(Int)=  0.00001105
 Iteration  3 RMS(Cart)=  0.00000027 RMS(Int)=  0.00001106
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438  -0.00001   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00004   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00001   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383  -0.00001   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117  -0.00002   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691  -0.00003   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00001   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00001   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00001   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00004   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00003   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752  -0.00001   0.00000   0.00000   0.00000   6.28752
    R1        2.92119   0.00001   0.00007   0.00001   0.00009   2.92128
    R2        2.07425   0.00000   0.00001  -0.00001   0.00000   2.07425
    R3        2.07439   0.00002  -0.00002   0.00001  -0.00002   2.07437
    R4        2.07316  -0.00003   0.00000  -0.00004  -0.00005   2.07312
    R5        2.94172  -0.00001   0.00000   0.00005   0.00006   2.94178
    R6        2.07567   0.00000  -0.00001   0.00000  -0.00001   2.07566
    R7        2.07617  -0.00001   0.00001  -0.00001   0.00000   2.07617
    R8        2.86928  -0.00001   0.00000  -0.00007  -0.00006   2.86921
    R9        2.06923   0.00000  -0.00001   0.00001  -0.00001   2.06922
   R10        2.07213  -0.00001   0.00000  -0.00004  -0.00005   2.07208
   R11        2.52623   0.00008  -0.00037   0.00009  -0.00027   2.52596
   R12        2.39482   0.00008  -0.00001  -0.00003  -0.00004   2.39478
   R13        2.14777  -0.00005  -0.00131  -0.00078  -0.00209   2.14568
   R14        6.84694   0.00002   0.00669   0.00171   0.00840   6.85534
   R15        2.92204   0.00000  -0.00028  -0.00009  -0.00035   2.92169
   R16        2.07188  -0.00001   0.00006   0.00001   0.00008   2.07196
   R17        2.07061  -0.00002  -0.00002  -0.00001  -0.00006   2.07055
   R18        2.07708  -0.00002   0.00010   0.00001   0.00012   2.07720
   R19        2.83719  -0.00001   0.00017   0.00006   0.00026   2.83745
   R20        2.06978  -0.00001   0.00004   0.00001   0.00006   2.06983
   R21        2.07839   0.00000   0.00000   0.00000   0.00000   2.07840
   R22        2.61662  -0.00001   0.00009   0.00000   0.00009   2.61671
   R23        2.65315   0.00002  -0.00023   0.00000  -0.00021   2.65293
   R24        2.65626   0.00002  -0.00028  -0.00004  -0.00031   2.65595
   R25        2.03998  -0.00001  -0.00010  -0.00005  -0.00016   2.03982
   R26        2.58464  -0.00007   0.00019   0.00000   0.00021   2.58485
   R27        1.91237   0.00000  -0.00001  -0.00001  -0.00002   1.91235
   R28        2.53672  -0.00002  -0.00005  -0.00002  -0.00007   2.53665
   R29        2.03563   0.00001  -0.00001   0.00002   0.00001   2.03564
   R30        3.92256  -0.00003   0.00016   0.00003   0.00020   3.92276
   R31        2.93982  -0.00001   0.00011  -0.00004   0.00005   2.93987
   R32        2.07365  -0.00001   0.00000   0.00000   0.00000   2.07365
   R33        2.07245   0.00000  -0.00003  -0.00002  -0.00003   2.07242
   R34        2.07102  -0.00001  -0.00002   0.00001  -0.00002   2.07101
   R35        2.84143   0.00000   0.00000   0.00000   0.00001   2.84144
   R36        2.07058   0.00000   0.00000   0.00001   0.00001   2.07059
   R37        2.07614   0.00000  -0.00001   0.00001   0.00000   2.07614
   R38        2.61956   0.00000   0.00001  -0.00002  -0.00001   2.61955
   R39        2.65281   0.00003  -0.00015   0.00003  -0.00011   2.65269
   R40        2.65448   0.00001  -0.00008  -0.00002  -0.00009   2.65438
   R41        2.03781   0.00000  -0.00003  -0.00001  -0.00004   2.03777
   R42        2.58854  -0.00001  -0.00002  -0.00002  -0.00004   2.58850
   R43        1.91420   0.00000  -0.00002  -0.00001  -0.00002   1.91418
   R44        2.53626  -0.00001  -0.00002   0.00000  -0.00002   2.53624
   R45        2.03792   0.00000  -0.00002   0.00000  -0.00002   2.03790
   R46        3.92508   0.00003  -0.00078  -0.00007  -0.00084   3.92424
   R47        1.83710  -0.00003  -0.00002   0.00002   0.00001   1.83711
   R48        2.44997  -0.00015   0.00230   0.00104   0.00334   2.45331
   R49        3.64812   0.00001  -0.00008  -0.00003  -0.00011   3.64802
   R50        2.06735  -0.00001   0.00002   0.00001   0.00003   2.06738
   R51        2.07611  -0.00003   0.00001  -0.00003  -0.00002   2.07610
   R52        2.07291  -0.00003   0.00006  -0.00001   0.00005   2.07296
   R53        2.92147   0.00000   0.00015   0.00001   0.00015   2.92162
   R54        2.07428  -0.00001  -0.00001   0.00000   0.00000   2.07428
   R55        2.07583  -0.00002   0.00004  -0.00002   0.00002   2.07584
   R56        2.94783  -0.00002  -0.00009  -0.00002  -0.00011   2.94772
   R57        2.07281  -0.00001   0.00005  -0.00001   0.00004   2.07285
   R58        2.07052  -0.00002   0.00007  -0.00001   0.00006   2.07058
   R59        2.86562  -0.00001  -0.00004   0.00003  -0.00002   2.86561
   R60        2.44102   0.00005  -0.00018  -0.00005  -0.00023   2.44079
   R61        2.52863  -0.00011   0.00005  -0.00007  -0.00002   2.52860
   R62        3.76261  -0.00001   0.00032   0.00011   0.00042   3.76303
   R63        1.96651   0.00008  -0.00007   0.00000  -0.00007   1.96644
   R64        1.91478   0.00000  -0.00002   0.00000  -0.00003   1.91475
    A1        1.94057   0.00001  -0.00002   0.00005   0.00002   1.94060
    A2        1.93102   0.00000   0.00002  -0.00004  -0.00003   1.93098
    A3        1.93552   0.00000  -0.00002  -0.00003  -0.00006   1.93546
    A4        1.88522  -0.00001   0.00001   0.00001   0.00002   1.88524
    A5        1.88566   0.00000  -0.00003  -0.00003  -0.00005   1.88561
    A6        1.88384   0.00000   0.00005   0.00005   0.00010   1.88394
    A7        1.99442  -0.00002  -0.00004   0.00003  -0.00001   1.99440
    A8        1.91081   0.00000   0.00002   0.00002   0.00004   1.91084
    A9        1.91559   0.00001   0.00002  -0.00003   0.00000   1.91559
   A10        1.87440   0.00001  -0.00005  -0.00004  -0.00009   1.87431
   A11        1.89988   0.00001   0.00000   0.00001   0.00001   1.89989
   A12        1.86397   0.00000   0.00006   0.00000   0.00006   1.86402
   A13        1.96355  -0.00005   0.00023  -0.00016   0.00007   1.96362
   A14        1.91890  -0.00001  -0.00011  -0.00011  -0.00022   1.91868
   A15        1.90169   0.00003  -0.00005   0.00005   0.00001   1.90170
   A16        1.88213   0.00002  -0.00013   0.00006  -0.00007   1.88205
   A17        1.89633   0.00001  -0.00002   0.00009   0.00007   1.89640
   A18        1.90020  -0.00001   0.00008   0.00008   0.00016   1.90036
   A19        2.01967   0.00002   0.00020  -0.00005   0.00016   2.01983
   A20        2.12520  -0.00002  -0.00018   0.00001  -0.00019   2.12502
   A21        2.13779   0.00000  -0.00001   0.00004   0.00003   2.13782
   A22        2.01977   0.00004  -0.00017  -0.00014  -0.00032   2.01946
   A23        1.48283  -0.00007  -0.00062  -0.00023  -0.00085   1.48198
   A24        1.94192   0.00000   0.00014   0.00008   0.00022   1.94214
   A25        1.92430   0.00000   0.00002  -0.00003   0.00001   1.92431
   A26        1.95699  -0.00001   0.00017  -0.00001   0.00016   1.95715
   A27        1.88480   0.00000  -0.00008  -0.00005  -0.00011   1.88469
   A28        1.88885   0.00001   0.00008   0.00010   0.00017   1.88902
   A29        1.86380   0.00000  -0.00037  -0.00012  -0.00048   1.86332
   A30        1.96566   0.00000   0.00046   0.00019   0.00070   1.96636
   A31        1.91781   0.00001   0.00000   0.00004   0.00001   1.91782
   A32        1.91042   0.00000  -0.00015  -0.00008  -0.00024   1.91019
   A33        1.88831   0.00000  -0.00009   0.00001  -0.00009   1.88822
   A34        1.92243   0.00000  -0.00018  -0.00011  -0.00030   1.92212
   A35        1.85591   0.00000  -0.00007  -0.00006  -0.00013   1.85578
   A36        2.30957   0.00008  -0.00043  -0.00002  -0.00048   2.30910
   A37        2.13903  -0.00008   0.00048   0.00005   0.00056   2.13959
   A38        1.83454   0.00000  -0.00003  -0.00002  -0.00007   1.83448
   A39        1.90791  -0.00002   0.00004   0.00002   0.00008   1.90799
   A40        2.25575   0.00000   0.00002  -0.00008  -0.00007   2.25568
   A41        2.11927   0.00001  -0.00009   0.00005  -0.00006   2.11922
   A42        1.90098   0.00001   0.00002   0.00000   0.00003   1.90101
   A43        2.18702  -0.00001  -0.00001  -0.00007  -0.00008   2.18694
   A44        2.19481   0.00001  -0.00001   0.00006   0.00004   2.19485
   A45        1.91443   0.00001  -0.00010   0.00000  -0.00010   1.91432
   A46        2.16694   0.00000  -0.00019  -0.00003  -0.00021   2.16673
   A47        2.20181  -0.00002   0.00029   0.00003   0.00032   2.20213
   A48        1.86689   0.00000   0.00006   0.00000   0.00006   1.86695
   A49        2.21292  -0.00002   0.00016  -0.00008   0.00002   2.21295
   A50        2.19709   0.00002  -0.00046  -0.00003  -0.00043   2.19666
   A51        1.94731   0.00000  -0.00004   0.00002  -0.00002   1.94729
   A52        1.93442   0.00000   0.00001   0.00001   0.00003   1.93445
   A53        1.92222   0.00000  -0.00008  -0.00001  -0.00008   1.92215
   A54        1.88794   0.00000  -0.00007  -0.00005  -0.00014   1.88780
   A55        1.88290   0.00000   0.00002  -0.00002  -0.00001   1.88289
   A56        1.88713   0.00000   0.00017   0.00005   0.00022   1.88735
   A57        1.96261   0.00000   0.00021   0.00007   0.00031   1.96292
   A58        1.90839   0.00000  -0.00002   0.00001  -0.00002   1.90837
   A59        1.91201   0.00000  -0.00009   0.00000  -0.00010   1.91191
   A60        1.89635   0.00000  -0.00019  -0.00002  -0.00022   1.89613
   A61        1.92420   0.00000  -0.00003  -0.00003  -0.00007   1.92413
   A62        1.85716   0.00000   0.00011  -0.00004   0.00008   1.85724
   A63        2.30255   0.00003  -0.00015   0.00009  -0.00006   2.30248
   A64        2.14987  -0.00004   0.00027  -0.00008   0.00020   2.15007
   A65        1.82725   0.00001  -0.00001   0.00000  -0.00002   1.82724
   A66        1.91522  -0.00002   0.00000   0.00000   0.00001   1.91523
   A67        2.24573   0.00002  -0.00021  -0.00004  -0.00026   2.24547
   A68        2.12209   0.00000   0.00022   0.00004   0.00026   2.12234
   A69        1.90476  -0.00001   0.00003   0.00000   0.00004   1.90479
   A70        2.18896   0.00000   0.00013   0.00000   0.00012   2.18908
   A71        2.18935   0.00001  -0.00013   0.00000  -0.00013   2.18922
   A72        1.91403   0.00000  -0.00002  -0.00001  -0.00003   1.91400
   A73        2.17246   0.00000   0.00003   0.00004   0.00006   2.17252
   A74        2.19655   0.00000  -0.00001  -0.00002  -0.00003   2.19652
   A75        1.86334   0.00002   0.00000   0.00002   0.00001   1.86335
   A76        2.17988   0.00002   0.00108   0.00064   0.00173   2.18161
   A77        2.16990  -0.00005  -0.00010  -0.00042  -0.00052   2.16938
   A78        2.00627  -0.00001   0.00032  -0.00002   0.00031   2.00658
   A79        2.22700   0.00004  -0.00094  -0.00022  -0.00115   2.22585
   A80        1.97094  -0.00002   0.00039   0.00012   0.00049   1.97143
   A81        1.06028   0.00004  -0.00363  -0.00129  -0.00492   1.05536
   A82        3.00301   0.00005  -0.00092   0.00012  -0.00081   3.00219
   A83        1.88525   0.00000  -0.00013  -0.00001  -0.00014   1.88511
   A84        1.88108   0.00000   0.00015   0.00000   0.00015   1.88123
   A85        1.95359  -0.00001  -0.00002  -0.00008  -0.00009   1.95349
   A86        1.87500  -0.00001   0.00018   0.00000   0.00018   1.87518
   A87        1.94152   0.00002   0.00002   0.00009   0.00011   1.94163
   A88        1.92449   0.00000  -0.00020   0.00000  -0.00019   1.92430
   A89        1.91694   0.00000   0.00019   0.00007   0.00026   1.91720
   A90        1.91431   0.00003  -0.00037   0.00001  -0.00036   1.91396
   A91        1.98968  -0.00002   0.00011  -0.00002   0.00008   1.98976
   A92        1.86718  -0.00001   0.00000  -0.00005  -0.00006   1.86712
   A93        1.87790   0.00001   0.00008   0.00004   0.00013   1.87803
   A94        1.89358  -0.00001   0.00000  -0.00006  -0.00006   1.89352
   A95        1.91704   0.00002   0.00015   0.00004   0.00020   1.91724
   A96        1.91295   0.00002  -0.00003  -0.00002  -0.00006   1.91289
   A97        1.92025  -0.00009  -0.00010  -0.00012  -0.00023   1.92002
   A98        1.88839  -0.00001  -0.00016  -0.00003  -0.00019   1.88820
   A99        1.92628   0.00003  -0.00013   0.00002  -0.00011   1.92617
   A100       1.89853   0.00003   0.00027   0.00012   0.00039   1.89892
   A101       2.07187  -0.00010  -0.00008  -0.00005  -0.00013   2.07174
   A102       2.07266  -0.00008   0.00001  -0.00002  -0.00001   2.07265
   A103       2.13663   0.00017   0.00001   0.00006   0.00008   2.13671
   A104       2.57072   0.00022  -0.00112  -0.00125  -0.00236   2.56836
   A105       2.15085   0.00004  -0.00058  -0.00015  -0.00073   2.15013
   A106       2.08002  -0.00003   0.00013  -0.00003   0.00009   2.08011
   A107       2.02872  -0.00001   0.00012   0.00004   0.00015   2.02887
   A108       1.72079   0.00004   0.00124   0.00065   0.00195   1.72274
   A109       1.86878  -0.00006   0.00015   0.00007   0.00018   1.86896
   A110       1.82741   0.00002  -0.00440  -0.00180  -0.00617   1.82123
   A111       2.01244  -0.00002  -0.00269  -0.00140  -0.00410   2.00834
   A112       1.86992  -0.00003   0.00147   0.00053   0.00198   1.87189
   A113       2.11368   0.00006   0.00344   0.00165   0.00510   2.11878
    D1       -0.94530  -0.00001   0.00014  -0.00014   0.00001  -0.94529
    D2        1.15764  -0.00001   0.00006  -0.00015  -0.00009   1.15755
    D3       -3.08490  -0.00001   0.00016  -0.00016   0.00000  -3.08490
    D4       -3.04019   0.00000   0.00014  -0.00016  -0.00002  -3.04020
    D5       -0.93725  -0.00001   0.00006  -0.00017  -0.00011  -0.93736
    D6        1.10340  -0.00001   0.00015  -0.00018  -0.00002   1.10337
    D7        1.15315   0.00000   0.00008  -0.00016  -0.00008   1.15307
    D8       -3.02710   0.00000   0.00000  -0.00018  -0.00018  -3.02727
    D9       -0.98645   0.00000   0.00009  -0.00018  -0.00009  -0.98654
   D10       -1.02025   0.00000  -0.00132   0.00003  -0.00129  -1.02154
   D11        1.07769  -0.00001  -0.00140  -0.00008  -0.00149   1.07620
   D12       -3.12431   0.00000  -0.00140  -0.00002  -0.00142  -3.12573
   D13        3.13985   0.00000  -0.00127   0.00001  -0.00126   3.13859
   D14       -1.04540   0.00000  -0.00136  -0.00010  -0.00146  -1.04686
   D15        1.03579   0.00000  -0.00136  -0.00004  -0.00140   1.03440
   D16        1.12788   0.00000  -0.00132   0.00003  -0.00129   1.12660
   D17       -3.05737  -0.00001  -0.00140  -0.00008  -0.00149  -3.05886
   D18       -0.97617   0.00000  -0.00140  -0.00002  -0.00142  -0.97760
   D19       -1.27071  -0.00003  -0.00256  -0.00272  -0.00529  -1.27600
   D20        1.83699  -0.00003  -0.00230  -0.00286  -0.00517   1.83182
   D21        2.89343  -0.00001  -0.00248  -0.00252  -0.00500   2.88843
   D22       -0.28205   0.00000  -0.00222  -0.00266  -0.00489  -0.28694
   D23        0.83643  -0.00002  -0.00249  -0.00269  -0.00519   0.83124
   D24       -2.33905  -0.00002  -0.00223  -0.00283  -0.00507  -2.34412
   D25        3.13620  -0.00001  -0.00134  -0.00085  -0.00218   3.13402
   D26        0.02877  -0.00001  -0.00159  -0.00070  -0.00229   0.02648
   D27        2.98142  -0.00002   0.00145   0.00057   0.00203   2.98345
   D28       -0.19637  -0.00002   0.00173   0.00042   0.00216  -0.19421
   D29       -1.52006  -0.00003  -0.00117   0.00258   0.00140  -1.51866
   D30        1.04750   0.00000   0.00205   0.00132   0.00336   1.05087
   D31       -0.99146   0.00000  -0.00082   0.00047  -0.00033  -0.99180
   D32        1.11497   0.00000  -0.00063   0.00064   0.00003   1.11500
   D33       -3.13625   0.00000  -0.00080   0.00054  -0.00026  -3.13651
   D34       -3.08227   0.00000  -0.00083   0.00049  -0.00034  -3.08260
   D35       -0.97583   0.00000  -0.00064   0.00066   0.00002  -0.97581
   D36        1.05613   0.00000  -0.00081   0.00056  -0.00026   1.05587
   D37        1.12674  -0.00001  -0.00049   0.00065   0.00016   1.12690
   D38       -3.05001   0.00000  -0.00030   0.00082   0.00052  -3.04949
   D39       -1.01805   0.00000  -0.00047   0.00072   0.00023  -1.01781
   D40        2.31662   0.00001   0.01254   0.00486   0.01740   2.33402
   D41       -0.81433   0.00001   0.01086   0.00428   0.01513  -0.79920
   D42        0.19336   0.00000   0.01231   0.00468   0.01699   0.21035
   D43       -2.93758   0.00000   0.01063   0.00410   0.01472  -2.92286
   D44       -1.82851   0.00000   0.01255   0.00481   0.01736  -1.81114
   D45        1.32373   0.00000   0.01086   0.00423   0.01509   1.33883
   D46       -3.13603   0.00000  -0.00187  -0.00057  -0.00245  -3.13847
   D47       -0.01861   0.00000  -0.00328  -0.00140  -0.00468  -0.02329
   D48       -0.00373   0.00000  -0.00040  -0.00006  -0.00046  -0.00419
   D49        3.11369   0.00000  -0.00181  -0.00089  -0.00270   3.11099
   D50        3.13373  -0.00001   0.00155   0.00040   0.00197   3.13570
   D51        0.02032   0.00000   0.00159   0.00077   0.00236   0.02268
   D52        0.00029  -0.00001   0.00027  -0.00004   0.00023   0.00052
   D53       -3.11312   0.00000   0.00031   0.00032   0.00063  -3.11250
   D54        0.00586   0.00000   0.00039   0.00014   0.00053   0.00639
   D55       -3.02047   0.00001   0.00261   0.00108   0.00369  -3.01678
   D56       -3.11379   0.00000   0.00166   0.00089   0.00256  -3.11123
   D57        0.14306   0.00001   0.00389   0.00183   0.00572   0.14878
   D58        0.00342   0.00001  -0.00004   0.00014   0.00010   0.00351
   D59        3.14084   0.00001   0.00043   0.00045   0.00088  -3.14147
   D60        3.11668   0.00000  -0.00007  -0.00023  -0.00030   3.11637
   D61       -0.02909   0.00000   0.00040   0.00008   0.00048  -0.02861
   D62       -0.00564  -0.00001  -0.00021  -0.00017  -0.00038  -0.00602
   D63        3.02204  -0.00001  -0.00236  -0.00110  -0.00346   3.01857
   D64        3.14023  -0.00001  -0.00069  -0.00049  -0.00118   3.13905
   D65       -0.11528  -0.00002  -0.00284  -0.00142  -0.00426  -0.11954
   D66        2.21857  -0.00002  -0.01596  -0.00849  -0.02445   2.19412
   D67        0.12577   0.00000  -0.01359  -0.00726  -0.02085   0.10492
   D68       -2.13862  -0.00004  -0.01511  -0.00818  -0.02329  -2.16192
   D69       -0.78683  -0.00001  -0.01337  -0.00739  -0.02076  -0.80759
   D70       -2.87964   0.00001  -0.01100  -0.00615  -0.01716  -2.89679
   D71        1.13916  -0.00003  -0.01252  -0.00707  -0.01960   1.11956
   D72       -1.04890   0.00000  -0.00065  -0.00028  -0.00093  -1.04983
   D73        3.12621   0.00000  -0.00054  -0.00032  -0.00085   3.12537
   D74        1.09722   0.00000  -0.00061  -0.00027  -0.00088   1.09634
   D75        1.05622   0.00000  -0.00076  -0.00033  -0.00110   1.05512
   D76       -1.05185   0.00000  -0.00065  -0.00036  -0.00102  -1.05287
   D77       -3.08084   0.00000  -0.00072  -0.00032  -0.00104  -3.08189
   D78       -3.13943   0.00000  -0.00060  -0.00026  -0.00086  -3.14029
   D79        1.03568   0.00000  -0.00048  -0.00029  -0.00077   1.03491
   D80       -0.99331   0.00000  -0.00056  -0.00025  -0.00080  -0.99412
   D81       -1.64470   0.00001  -0.00226  -0.00075  -0.00302  -1.64772
   D82        1.39231  -0.00001  -0.00067  -0.00060  -0.00127   1.39104
   D83        0.47027   0.00001  -0.00228  -0.00070  -0.00299   0.46729
   D84       -2.77590  -0.00001  -0.00069  -0.00056  -0.00124  -2.77714
   D85        2.49922   0.00001  -0.00228  -0.00078  -0.00306   2.49616
   D86       -0.74695  -0.00001  -0.00069  -0.00063  -0.00132  -0.74827
   D87        3.03439  -0.00002   0.00127   0.00024   0.00153   3.03592
   D88       -0.12569  -0.00002   0.00173   0.00009   0.00182  -0.12388
   D89       -0.01675   0.00000  -0.00012   0.00012   0.00001  -0.01674
   D90        3.10635   0.00000   0.00034  -0.00003   0.00030   3.10664
   D91       -3.05153   0.00001  -0.00101  -0.00011  -0.00114  -3.05266
   D92        0.10556   0.00002  -0.00299  -0.00024  -0.00323   0.10232
   D93        0.00969   0.00000   0.00020   0.00000   0.00020   0.00988
   D94       -3.11642   0.00001  -0.00178  -0.00012  -0.00190  -3.11831
   D95        0.01789   0.00000   0.00000  -0.00020  -0.00022   0.01767
   D96       -2.74231   0.00004  -0.00245  -0.00071  -0.00320  -2.74550
   D97       -3.10675   0.00000  -0.00042  -0.00006  -0.00047  -3.10723
   D98        0.41623   0.00004  -0.00287  -0.00057  -0.00345   0.41278
   D99        0.00116   0.00000  -0.00022  -0.00013  -0.00035   0.00081
   D100       3.12537   0.00001  -0.00031   0.00001  -0.00029   3.12508
   D101       3.12726  -0.00001   0.00177  -0.00001   0.00175   3.12901
   D102      -0.03172   0.00000   0.00167   0.00013   0.00180  -0.02991
   D103      -0.01147   0.00000   0.00013   0.00020   0.00034  -0.01113
   D104       2.75148  -0.00002   0.00289   0.00100   0.00391   2.75539
   D105      -3.13538  -0.00001   0.00023   0.00006   0.00029  -3.13509
   D106      -0.37243  -0.00003   0.00299   0.00086   0.00386  -0.36857
   D107       1.20450   0.00002  -0.00206  -0.00105  -0.00307   1.20143
   D108      -3.09649  -0.00004  -0.00216  -0.00112  -0.00326  -3.09974
   D109      -0.68698   0.00000   0.00184   0.00050   0.00234  -0.68464
   D110      -1.49087   0.00005  -0.00502  -0.00180  -0.00679  -1.49766
   D111       0.49133  -0.00001  -0.00511  -0.00186  -0.00698   0.48435
   D112       2.90084   0.00002  -0.00112  -0.00024  -0.00138   2.89946
   D113      -0.80866   0.00000  -0.00148  -0.00085  -0.00232  -0.81099
   D114       1.88313   0.00002  -0.00193  -0.00115  -0.00308   1.88005
   D115       2.92897   0.00001   0.00750   0.00025   0.00774   2.93671
   D116       0.17073  -0.00002   0.00824   0.00059   0.00882   0.17955
   D117       2.83494   0.00004   0.00272   0.00220   0.00493   2.83987
   D118       0.94040   0.00004   0.00243   0.00205   0.00445   0.94486
   D119      -1.35916   0.00005  -0.00073   0.00096   0.00024  -1.35892
   D120      -0.74895   0.00006   0.00227   0.00188   0.00415  -0.74479
   D121      -2.64349   0.00006   0.00198   0.00173   0.00368  -2.63981
   D122       1.34014   0.00006  -0.00118   0.00064  -0.00054   1.33960
   D123       3.07267   0.00000   0.00000  -0.00040  -0.00040   3.07228
   D124       1.02529  -0.00001   0.00011  -0.00038  -0.00027   1.02502
   D125      -1.10179   0.00000   0.00032  -0.00030   0.00002  -1.10177
   D126      -1.09960   0.00000  -0.00016  -0.00041  -0.00056  -1.10016
   D127       3.13621  -0.00001  -0.00005  -0.00039  -0.00044   3.13577
   D128       1.00913   0.00000   0.00016  -0.00031  -0.00015   1.00898
   D129       0.97881   0.00001  -0.00004  -0.00035  -0.00039   0.97842
   D130      -1.06858   0.00000   0.00007  -0.00033  -0.00027  -1.06884
   D131       3.08753   0.00001   0.00027  -0.00025   0.00002   3.08755
   D132      -1.12202   0.00000  -0.00305  -0.00152  -0.00457  -1.12659
   D133       3.08868  -0.00001  -0.00292  -0.00150  -0.00443   3.08426
   D134       1.00181   0.00000  -0.00317  -0.00156  -0.00473   0.99708
   D135       1.00834   0.00000  -0.00268  -0.00141  -0.00410   1.00424
   D136      -1.06414  -0.00001  -0.00255  -0.00139  -0.00395  -1.06809
   D137       3.13217   0.00000  -0.00281  -0.00145  -0.00425   3.12792
   D138       3.02269  -0.00001  -0.00264  -0.00148  -0.00412   3.01857
   D139       0.95021  -0.00002  -0.00251  -0.00146  -0.00398   0.94623
   D140      -1.13666  -0.00001  -0.00277  -0.00152  -0.00428  -1.14094
   D141       1.25399   0.00000  -0.00371  -0.00172  -0.00543   1.24856
   D142      -1.82087  -0.00002  -0.00286  -0.00151  -0.00437  -1.82524
   D143      -2.91087  -0.00001  -0.00367  -0.00173  -0.00540  -2.91627
   D144       0.29745  -0.00003  -0.00282  -0.00152  -0.00435   0.29311
   D145      -0.84163   0.00001  -0.00378  -0.00168  -0.00546  -0.84709
   D146       2.36669  -0.00001  -0.00293  -0.00147  -0.00440   2.36229
   D147      -2.89626   0.00011  -0.00185  -0.00092  -0.00278  -2.89904
   D148       0.17602   0.00013  -0.00272  -0.00114  -0.00388   0.17215
   D149       2.84058   0.00000  -0.00181  -0.00092  -0.00272   2.83786
   D150      -0.06037   0.00001  -0.00014  -0.00021  -0.00035  -0.06071
   D151      -0.23167  -0.00001  -0.00093  -0.00069  -0.00162  -0.23329
   D152      -3.13262   0.00000   0.00075   0.00001   0.00076  -3.13186
   D153       1.72931   0.00011   0.00101   0.00012   0.00109   1.73039
   D154      -2.73805   0.00014   0.00120   0.00033   0.00155  -2.73651
   D155      -0.37996   0.00014   0.00228   0.00047   0.00278  -0.37718
         Item               Value     Threshold  Converged?
 Maximum Force            0.000219     0.000450     YES
 RMS     Force            0.000033     0.000300     YES
 Maximum Displacement     0.108903     0.001800     NO 
 RMS     Displacement     0.015206     0.001200     NO 
 Predicted change in Energy=-1.273720D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.155416    0.774634    0.999801
      2          6           0       -4.580594    1.436270   -0.331057
      3          6           0       -4.710324    0.446019   -1.525190
      4          6           0       -3.415788   -0.294812   -1.809174
      5          8           0       -2.447481    0.427393   -2.381464
      6          8           0       -3.258182   -1.510067   -1.486267
      7          6           0       -1.285549    5.034124    1.768205
      8          6           0       -0.832739    4.567605    0.365448
      9          6           0       -0.268112    3.176314    0.372716
     10          6           0       -0.479536    2.080449   -0.446905
     11          7           0        0.657741    2.741023    1.334055
     12          6           0        0.976490    1.434693    1.083255
     13          7           0        0.304988    1.004762    0.003386
     14          6           0        6.030744    1.220001    1.200384
     15          6           0        5.961593   -0.225352    0.629058
     16          6           0        4.736706   -0.452400   -0.212954
     17          6           0        3.487876   -0.972207    0.090017
     18          7           0        4.631430   -0.027339   -1.546649
     19          6           0        3.363283   -0.278727   -1.999296
     20          7           0        2.639175   -0.846253   -1.022122
     21          1           0       -4.823983   -0.055666    1.261423
     22          1           0       -4.182232    1.503537    1.820136
     23          1           0       -3.134118    0.379882    0.931729
     24          1           0       -5.555932    1.924701   -0.202170
     25          1           0       -3.863781    2.224384   -0.599601
     26          1           0       -5.482955   -0.299382   -1.309755
     27          1           0       -4.998079    1.006139   -2.422838
     28          1           0       -2.023073    4.345750    2.197584
     29          1           0       -1.744617    6.027174    1.707840
     30          1           0       -0.442978    5.116502    2.469304
     31          1           0       -1.681856    4.588346   -0.326124
     32          1           0       -0.091260    5.274921   -0.034002
     33          1           0       -1.139388    1.979388   -1.295163
     34          1           0        1.008947    3.298408    2.102210
     35          1           0        1.667634    0.856855    1.673855
     36          1           0        6.055465    1.969673    0.399439
     37          1           0        5.163324    1.429352    1.837918
     38          1           0        6.936347    1.343626    1.805082
     39          1           0        5.955344   -0.942957    1.457056
     40          1           0        6.868452   -0.433402    0.044815
     41          1           0        3.153926   -1.432023    1.006457
     42          1           0        5.377934    0.387499   -2.091343
     43          1           0        3.008851   -0.035969   -2.988443
     44          8           0       -0.320474   -0.711262   -2.652584
     45          1           0       -0.198153   -1.292131   -3.422464
     46          1           0       -1.476909   -0.124978   -2.586671
     47          6           0       -2.346798   -1.721846    3.229985
     48          1           0       -2.452621   -1.176780    2.287350
     49          1           0       -3.180556   -2.433163    3.306472
     50          1           0       -2.454639   -0.999645    4.048598
     51          6           0       -0.983356   -2.443941    3.329426
     52          1           0       -0.884390   -2.919445    4.313785
     53          1           0       -0.169760   -1.710828    3.244079
     54          6           0       -0.769733   -3.548118    2.248529
     55          1           0       -1.496197   -4.357036    2.393787
     56          1           0        0.236503   -3.970186    2.348117
     57          6           0       -0.914461   -2.951688    0.861865
     58          8           0        0.013540   -2.167199    0.424097
     59          7           0       -2.033995   -3.194471    0.170377
     60          1           0       -2.329293   -2.629684   -0.652213
     61          1           0       -2.733989   -3.811993    0.564503
     62         30           0        0.564257   -0.825731   -0.940634
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1725516      0.1080103      0.0920495
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2961.6239222152 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19704 LenP2D=   74141.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.66D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000087    0.000325   -0.000167 Ang=  -0.04 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48718291     A.U. after   10 cycles
            NFock= 10  Conv=0.45D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19704 LenP2D=   74141.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000044541   -0.000021937    0.000027627
      3        6          -0.000003311    0.000004124   -0.000065760
      4        6          -0.000130293   -0.000013737    0.000044470
      5        8           0.000249370    0.000099655   -0.000140517
      6        8          -0.000034016   -0.000101277    0.000069187
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000000388   -0.000013436    0.000049933
      9        6          -0.000099951   -0.000012542   -0.000164733
     10        6           0.000048496    0.000012328   -0.000040337
     11        7           0.000105051   -0.000090887    0.000041275
     12        6          -0.000078758    0.000163694   -0.000002889
     13        7           0.000040081   -0.000115894    0.000078681
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000015415    0.000110348   -0.000021580
     16        6          -0.000027462   -0.000153026    0.000077919
     17        6           0.000023429    0.000087203    0.000022696
     18        7          -0.000016269    0.000157897   -0.000051092
     19        6          -0.000016097    0.000062075    0.000016115
     20        7           0.000061193   -0.000158465   -0.000021111
     21        1          -0.000001078    0.000008583    0.000008546
     22        1           0.000001797    0.000025501    0.000016318
     23        1          -0.000033595    0.000005656   -0.000008323
     24        1          -0.000007031   -0.000004072    0.000002048
     25        1          -0.000012872   -0.000002127    0.000008668
     26        1          -0.000015080    0.000010236   -0.000002399
     27        1           0.000002731   -0.000006352    0.000011659
     28        1           0.000016732    0.000013689   -0.000011450
     29        1          -0.000006262   -0.000014214   -0.000007368
     30        1          -0.000008463   -0.000000848   -0.000037826
     31        1           0.000018803    0.000012695    0.000000022
     32        1           0.000009005   -0.000007036    0.000004169
     33        1          -0.000005793    0.000020398    0.000016617
     34        1          -0.000018096    0.000011158   -0.000005864
     35        1          -0.000015256   -0.000033134    0.000003570
     36        1           0.000003080   -0.000001175    0.000011446
     37        1           0.000002736   -0.000001804   -0.000003679
     38        1          -0.000003127    0.000006185    0.000001265
     39        1           0.000012705    0.000002959    0.000001249
     40        1           0.000003806   -0.000017788    0.000004954
     41        1           0.000001648   -0.000052816   -0.000019490
     42        1           0.000025510   -0.000056755   -0.000005053
     43        1           0.000003483   -0.000025218   -0.000009493
     44        8          -0.000067577    0.000104201   -0.000084297
     45        1          -0.000094271   -0.000004563   -0.000022019
     46        1           0.000095024   -0.000077214    0.000149810
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000020874    0.000006812    0.000014542
     49        1           0.000017792    0.000039410    0.000009018
     50        1          -0.000017238   -0.000027653   -0.000039864
     51        6           0.000009333    0.000092635   -0.000047333
     52        1          -0.000012974    0.000012084   -0.000013119
     53        1           0.000013316   -0.000056201    0.000004875
     54        6           0.000010969   -0.000084754    0.000030286
     55        1           0.000016254    0.000025523    0.000013221
     56        1          -0.000014860    0.000014853   -0.000015719
     57        6          -0.000191841   -0.000007351   -0.000014950
     58        8           0.000123531    0.000102396   -0.000069457
     59        7           0.000071978   -0.000091323    0.000052328
     60        1          -0.000020806    0.000043694   -0.000030752
     61        1           0.000008579   -0.000007076    0.000017375
     62       30          -0.000069213    0.000132792    0.000085377
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000249370 RMS     0.000056864

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000211669 RMS     0.000033050
 Search for a local minimum.
 Step number  94 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   80   81   82   83   84
                                                     85   86   87   88   89
                                                     90   91   92   93   94
 DE= -1.93D-06 DEPred=-1.27D-06 R= 1.52D+00
 TightC=F SS=  1.41D+00  RLast= 7.50D-02 DXNew= 1.8981D+00 2.2513D-01
 Trust test= 1.52D+00 RLast= 7.50D-02 DXMaxT set to 1.13D+00
 ITU=  1  1  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 ITU=  0 -1  0  0  0  0  0  0 -1  1  1  1  1  1  1  1  1  1  1  0
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  0  1
 ITU=  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00016   0.00049   0.00145   0.00224   0.00247
     Eigenvalues ---    0.00267   0.00269   0.00298   0.00351   0.00364
     Eigenvalues ---    0.00552   0.00733   0.00786   0.01038   0.01174
     Eigenvalues ---    0.01302   0.01570   0.01676   0.01968   0.02158
     Eigenvalues ---    0.02196   0.02328   0.02373   0.02467   0.02497
     Eigenvalues ---    0.02597   0.02740   0.02750   0.02949   0.03189
     Eigenvalues ---    0.03286   0.03395   0.03529   0.03634   0.03810
     Eigenvalues ---    0.03839   0.04032   0.04163   0.04307   0.04494
     Eigenvalues ---    0.04613   0.04712   0.04767   0.05109   0.05276
     Eigenvalues ---    0.05349   0.05379   0.05394   0.05454   0.05459
     Eigenvalues ---    0.05513   0.05561   0.05565   0.05602   0.05631
     Eigenvalues ---    0.05803   0.06658   0.07497   0.08143   0.08549
     Eigenvalues ---    0.08690   0.08834   0.08928   0.09245   0.09458
     Eigenvalues ---    0.09593   0.10191   0.11708   0.11869   0.12444
     Eigenvalues ---    0.12499   0.12918   0.12937   0.13193   0.13650
     Eigenvalues ---    0.14107   0.14987   0.15546   0.15665   0.15779
     Eigenvalues ---    0.15901   0.15944   0.15963   0.15992   0.15994
     Eigenvalues ---    0.16005   0.16012   0.16030   0.16043   0.16063
     Eigenvalues ---    0.16080   0.16095   0.16125   0.16253   0.16507
     Eigenvalues ---    0.16636   0.17217   0.17432   0.18330   0.19177
     Eigenvalues ---    0.19737   0.20970   0.21586   0.21920   0.22557
     Eigenvalues ---    0.22861   0.22931   0.23251   0.23614   0.24006
     Eigenvalues ---    0.24489   0.24700   0.25314   0.26015   0.27875
     Eigenvalues ---    0.28344   0.28596   0.29116   0.29597   0.29811
     Eigenvalues ---    0.30598   0.30888   0.32317   0.32610   0.33357
     Eigenvalues ---    0.34302   0.35814   0.36792   0.36911   0.36987
     Eigenvalues ---    0.37102   0.37165   0.37201   0.37214   0.37217
     Eigenvalues ---    0.37220   0.37227   0.37230   0.37237   0.37239
     Eigenvalues ---    0.37245   0.37251   0.37256   0.37259   0.37270
     Eigenvalues ---    0.37279   0.37310   0.37317   0.37442   0.37655
     Eigenvalues ---    0.37757   0.37801   0.38483   0.40139   0.42636
     Eigenvalues ---    0.43555   0.43880   0.46185   0.47357   0.47602
     Eigenvalues ---    0.47711   0.47846   0.49237   0.50707   0.51479
     Eigenvalues ---    0.57761   0.58116   0.59759   0.60037   0.61256
     Eigenvalues ---    0.66409   0.77271   0.93555   3.071311000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    94   93   92   91   90
 RFO step:  Lambda=-5.65264934D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.22321    1.17167   -1.29475   -0.70622    0.60610
 Iteration  1 RMS(Cart)=  0.02058882 RMS(Int)=  0.00013864
 Iteration  2 RMS(Cart)=  0.00026542 RMS(Int)=  0.00002870
 New curvilinear step failed, DQL= 6.44D-06 SP=-3.65D-03.
 ITry= 1 IFail=1 DXMaxC= 1.51D-01 DCOld= 1.00D+10 DXMaxT= 1.13D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01982607 RMS(Int)=  0.00012835
 Iteration  2 RMS(Cart)=  0.00024568 RMS(Int)=  0.00002768
 New curvilinear step failed, DQL= 6.24D-06 SP=-3.28D-03.
 ITry= 2 IFail=1 DXMaxC= 1.45D-01 DCOld= 1.00D+10 DXMaxT= 1.13D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01906411 RMS(Int)=  0.00011849
 Iteration  2 RMS(Cart)=  0.00022671 RMS(Int)=  0.00002670
 New curvilinear step failed, DQL= 6.06D-06 SP=-3.17D-03.
 ITry= 3 IFail=1 DXMaxC= 1.40D-01 DCOld= 1.00D+10 DXMaxT= 1.13D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01830307 RMS(Int)=  0.00010904
 Iteration  2 RMS(Cart)=  0.00020849 RMS(Int)=  0.00002576
 New curvilinear step failed, DQL= 5.89D-06 SP=-2.53D-03.
 ITry= 4 IFail=1 DXMaxC= 1.34D-01 DCOld= 1.00D+10 DXMaxT= 1.13D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01754304 RMS(Int)=  0.00010002
 Iteration  2 RMS(Cart)=  0.00019104 RMS(Int)=  0.00002485
 New curvilinear step failed, DQL= 5.72D-06 SP=-2.19D-03.
 ITry= 5 IFail=1 DXMaxC= 1.28D-01 DCOld= 1.00D+10 DXMaxT= 1.13D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01678417 RMS(Int)=  0.00009142
 Iteration  2 RMS(Cart)=  0.00017436 RMS(Int)=  0.00002398
 New curvilinear step failed, DQL= 5.56D-06 SP=-1.89D-03.
 ITry= 6 IFail=1 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 1.13D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01602663 RMS(Int)=  0.00008324
 Iteration  2 RMS(Cart)=  0.00015843 RMS(Int)=  0.00002315
 New curvilinear step failed, DQL= 5.41D-06 SP=-1.61D-03.
 ITry= 7 IFail=1 DXMaxC= 1.17D-01 DCOld= 1.00D+10 DXMaxT= 1.13D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01527061 RMS(Int)=  0.00007550
 Iteration  2 RMS(Cart)=  0.00014327 RMS(Int)=  0.00002235
 New curvilinear step failed, DQL= 5.27D-06 SP=-1.31D-03.
 ITry= 8 IFail=1 DXMaxC= 1.11D-01 DCOld= 1.00D+10 DXMaxT= 1.13D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01451635 RMS(Int)=  0.00006819
 Iteration  2 RMS(Cart)=  0.00012887 RMS(Int)=  0.00002159
 Iteration  3 RMS(Cart)=  0.00000055 RMS(Int)=  0.00002160
 ITry= 9 IFail=0 DXMaxC= 1.05D-01 DCOld= 1.00D+10 DXMaxT= 1.13D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438  -0.00002   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00004   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00003   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383   0.00000   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00001   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691  -0.00007   0.00000   0.00000   0.00000   3.25691
   X14       10.67115   0.00001   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00003   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00002   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00003   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00005   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752  -0.00004   0.00000   0.00000   0.00000   6.28752
    R1        2.92128  -0.00001   0.00009   0.00001   0.00012   2.92139
    R2        2.07425   0.00000   0.00000   0.00000  -0.00001   2.07423
    R3        2.07437   0.00003  -0.00002   0.00002  -0.00002   2.07435
    R4        2.07312  -0.00003  -0.00003  -0.00006  -0.00004   2.07308
    R5        2.94178   0.00001   0.00002   0.00008   0.00004   2.94182
    R6        2.07566   0.00000  -0.00001   0.00000  -0.00001   2.07565
    R7        2.07617  -0.00001   0.00000  -0.00001   0.00000   2.07617
    R8        2.86921   0.00000  -0.00002  -0.00010  -0.00004   2.86917
    R9        2.06922   0.00000  -0.00002   0.00001  -0.00002   2.06921
   R10        2.07208  -0.00001  -0.00002  -0.00006  -0.00003   2.07205
   R11        2.52596   0.00021  -0.00039   0.00009  -0.00035   2.52561
   R12        2.39478   0.00009   0.00002  -0.00002   0.00002   2.39480
   R13        2.14568  -0.00008  -0.00161  -0.00093  -0.00179   2.14389
   R14        6.85534   0.00001   0.00737   0.00132   0.00762   6.86296
   R15        2.92169   0.00000  -0.00033  -0.00015  -0.00032   2.92137
   R16        2.07196  -0.00002   0.00008   0.00003   0.00009   2.07205
   R17        2.07055  -0.00001  -0.00004  -0.00002  -0.00009   2.07046
   R18        2.07720  -0.00003   0.00012   0.00002   0.00014   2.07734
   R19        2.83745  -0.00003   0.00022   0.00009   0.00028   2.83774
   R20        2.06983  -0.00001   0.00005   0.00002   0.00006   2.06989
   R21        2.07840   0.00000   0.00001   0.00001   0.00001   2.07840
   R22        2.61671  -0.00005   0.00010   0.00001   0.00010   2.61680
   R23        2.65293   0.00006  -0.00024   0.00000  -0.00022   2.65271
   R24        2.65595   0.00004  -0.00032  -0.00008  -0.00032   2.65563
   R25        2.03982  -0.00001  -0.00013  -0.00008  -0.00015   2.03967
   R26        2.58485  -0.00010   0.00021   0.00000   0.00025   2.58510
   R27        1.91235   0.00000  -0.00002  -0.00001  -0.00002   1.91233
   R28        2.53665  -0.00002  -0.00006  -0.00003  -0.00006   2.53660
   R29        2.03564   0.00001   0.00000   0.00003   0.00001   2.03565
   R30        3.92276  -0.00006   0.00011   0.00006   0.00016   3.92292
   R31        2.93987  -0.00003   0.00009  -0.00007   0.00004   2.93991
   R32        2.07365  -0.00001  -0.00001   0.00000   0.00001   2.07366
   R33        2.07242   0.00000  -0.00003  -0.00003  -0.00002   2.07240
   R34        2.07101   0.00000  -0.00002   0.00001  -0.00003   2.07098
   R35        2.84144  -0.00001   0.00001   0.00000   0.00002   2.84146
   R36        2.07059   0.00000   0.00000   0.00001   0.00001   2.07059
   R37        2.07614   0.00001  -0.00001   0.00002  -0.00001   2.07613
   R38        2.61955  -0.00002   0.00001  -0.00003   0.00000   2.61955
   R39        2.65269   0.00007  -0.00015   0.00006  -0.00014   2.65256
   R40        2.65438   0.00001  -0.00009  -0.00002  -0.00009   2.65429
   R41        2.03777   0.00000  -0.00004  -0.00002  -0.00005   2.03772
   R42        2.58850  -0.00001  -0.00003  -0.00003  -0.00003   2.58847
   R43        1.91418   0.00000  -0.00002  -0.00001  -0.00002   1.91416
   R44        2.53624   0.00001  -0.00003  -0.00001  -0.00002   2.53621
   R45        2.03790   0.00000  -0.00003   0.00000  -0.00003   2.03787
   R46        3.92424   0.00005  -0.00089  -0.00004  -0.00088   3.92336
   R47        1.83711   0.00000   0.00000   0.00004   0.00002   1.83713
   R48        2.45331  -0.00021   0.00271   0.00118   0.00295   2.45626
   R49        3.64802   0.00001  -0.00006   0.00002  -0.00006   3.64796
   R50        2.06738  -0.00001   0.00003   0.00002   0.00004   2.06741
   R51        2.07610  -0.00004   0.00003  -0.00003   0.00003   2.07612
   R52        2.07296  -0.00004   0.00006  -0.00001   0.00007   2.07304
   R53        2.92162  -0.00002   0.00018   0.00005   0.00017   2.92179
   R54        2.07428  -0.00002   0.00001   0.00002   0.00002   2.07430
   R55        2.07584  -0.00003   0.00006  -0.00001   0.00006   2.07590
   R56        2.94772  -0.00001  -0.00010   0.00000  -0.00011   2.94761
   R57        2.07285  -0.00003   0.00005  -0.00001   0.00005   2.07290
   R58        2.07058  -0.00002   0.00008   0.00000   0.00008   2.07066
   R59        2.86561   0.00001  -0.00002   0.00005  -0.00002   2.86559
   R60        2.44079   0.00015  -0.00026  -0.00010  -0.00029   2.44050
   R61        2.52860  -0.00006   0.00003  -0.00009   0.00001   2.52861
   R62        3.76303  -0.00004   0.00032   0.00008   0.00033   3.76336
   R63        1.96644   0.00005  -0.00004   0.00005  -0.00003   1.96641
   R64        1.91475   0.00000  -0.00003   0.00000  -0.00003   1.91472
    A1        1.94060   0.00001  -0.00001   0.00008   0.00001   1.94060
    A2        1.93098  -0.00001   0.00000  -0.00006  -0.00002   1.93096
    A3        1.93546   0.00000  -0.00004  -0.00006  -0.00005   1.93541
    A4        1.88524   0.00000   0.00001   0.00001   0.00002   1.88526
    A5        1.88561   0.00000  -0.00004  -0.00003  -0.00003   1.88557
    A6        1.88394   0.00001   0.00007   0.00007   0.00008   1.88402
    A7        1.99440   0.00001  -0.00005   0.00005  -0.00005   1.99436
    A8        1.91084  -0.00001   0.00002   0.00002   0.00003   1.91087
    A9        1.91559   0.00000   0.00002  -0.00005   0.00002   1.91561
   A10        1.87431   0.00000  -0.00006  -0.00004  -0.00006   1.87425
   A11        1.89989   0.00000   0.00001   0.00002   0.00002   1.89991
   A12        1.86402   0.00000   0.00006   0.00000   0.00006   1.86408
   A13        1.96362  -0.00005   0.00018  -0.00022   0.00013   1.96375
   A14        1.91868  -0.00001  -0.00016  -0.00017  -0.00020   1.91848
   A15        1.90170   0.00003  -0.00003   0.00009   0.00000   1.90170
   A16        1.88205   0.00003  -0.00013   0.00009  -0.00010   1.88195
   A17        1.89640   0.00001   0.00002   0.00012   0.00004   1.89644
   A18        1.90036  -0.00001   0.00012   0.00011   0.00014   1.90050
   A19        2.01983  -0.00003   0.00023  -0.00004   0.00024   2.02007
   A20        2.12502   0.00001  -0.00025  -0.00001  -0.00027   2.12475
   A21        2.13782   0.00001   0.00003   0.00003   0.00004   2.13786
   A22        2.01946   0.00002  -0.00023  -0.00023  -0.00030   2.01916
   A23        1.48198  -0.00008  -0.00074  -0.00019  -0.00077   1.48121
   A24        1.94214   0.00000   0.00018   0.00012   0.00019   1.94233
   A25        1.92431  -0.00001   0.00002  -0.00004   0.00003   1.92434
   A26        1.95715  -0.00002   0.00019  -0.00002   0.00016   1.95731
   A27        1.88469   0.00000  -0.00010  -0.00007  -0.00008   1.88461
   A28        1.88902   0.00001   0.00011   0.00015   0.00012   1.88914
   A29        1.86332   0.00001  -0.00044  -0.00015  -0.00045   1.86287
   A30        1.96636  -0.00003   0.00059   0.00025   0.00074   1.96711
   A31        1.91782   0.00001   0.00001   0.00004  -0.00003   1.91779
   A32        1.91019   0.00001  -0.00019  -0.00010  -0.00023   1.90995
   A33        1.88822   0.00001  -0.00010   0.00003  -0.00012   1.88810
   A34        1.92212   0.00000  -0.00024  -0.00015  -0.00030   1.92182
   A35        1.85578  -0.00001  -0.00011  -0.00009  -0.00011   1.85567
   A36        2.30910   0.00011  -0.00047  -0.00004  -0.00053   2.30856
   A37        2.13959  -0.00010   0.00053   0.00008   0.00062   2.14021
   A38        1.83448   0.00000  -0.00005  -0.00003  -0.00008   1.83440
   A39        1.90799  -0.00002   0.00006   0.00003   0.00010   1.90809
   A40        2.25568  -0.00001   0.00000  -0.00012  -0.00005   2.25563
   A41        2.11922   0.00003  -0.00009   0.00007  -0.00010   2.11912
   A42        1.90101   0.00000   0.00003   0.00000   0.00004   1.90105
   A43        2.18694  -0.00002  -0.00004  -0.00009  -0.00006   2.18688
   A44        2.19485   0.00002   0.00000   0.00008   0.00002   2.19486
   A45        1.91432   0.00002  -0.00011   0.00000  -0.00012   1.91421
   A46        2.16673   0.00002  -0.00021  -0.00001  -0.00021   2.16652
   A47        2.20213  -0.00004   0.00033   0.00002   0.00033   2.20246
   A48        1.86695   0.00000   0.00007   0.00001   0.00006   1.86700
   A49        2.21295  -0.00008   0.00013   0.00004   0.00004   2.21298
   A50        2.19666   0.00008  -0.00051  -0.00020  -0.00045   2.19621
   A51        1.94729   0.00001  -0.00003   0.00004  -0.00002   1.94727
   A52        1.93445  -0.00001   0.00002   0.00002   0.00003   1.93447
   A53        1.92215   0.00001  -0.00009  -0.00002  -0.00007   1.92208
   A54        1.88780   0.00000  -0.00010  -0.00008  -0.00014   1.88766
   A55        1.88289  -0.00001   0.00001  -0.00005  -0.00001   1.88289
   A56        1.88735   0.00000   0.00020   0.00009   0.00021   1.88757
   A57        1.96292  -0.00002   0.00026   0.00014   0.00035   1.96327
   A58        1.90837   0.00000  -0.00002   0.00001  -0.00003   1.90834
   A59        1.91191   0.00001  -0.00010   0.00001  -0.00012   1.91180
   A60        1.89613   0.00001  -0.00021  -0.00008  -0.00024   1.89589
   A61        1.92413   0.00000  -0.00004  -0.00003  -0.00007   1.92407
   A62        1.85724  -0.00001   0.00011  -0.00006   0.00010   1.85734
   A63        2.30248   0.00005  -0.00014   0.00016  -0.00011   2.30237
   A64        2.15007  -0.00007   0.00026  -0.00013   0.00024   2.15031
   A65        1.82724   0.00001  -0.00001   0.00000  -0.00002   1.82721
   A66        1.91523  -0.00002   0.00001  -0.00001   0.00002   1.91525
   A67        2.24547   0.00002  -0.00025  -0.00006  -0.00027   2.24520
   A68        2.12234  -0.00001   0.00025   0.00007   0.00025   2.12259
   A69        1.90479  -0.00002   0.00003  -0.00001   0.00003   1.90483
   A70        2.18908   0.00000   0.00015   0.00001   0.00014   2.18923
   A71        2.18922   0.00002  -0.00015   0.00001  -0.00015   2.18907
   A72        1.91400   0.00000  -0.00002   0.00000  -0.00001   1.91398
   A73        2.17252   0.00000   0.00004   0.00006   0.00005   2.17257
   A74        2.19652   0.00000  -0.00002  -0.00005  -0.00004   2.19648
   A75        1.86335   0.00002   0.00000   0.00003  -0.00002   1.86333
   A76        2.18161   0.00003   0.00142   0.00110   0.00165   2.18326
   A77        2.16938  -0.00007  -0.00035  -0.00072  -0.00050   2.16888
   A78        2.00658  -0.00001   0.00020  -0.00014   0.00018   2.00676
   A79        2.22585   0.00007  -0.00113  -0.00042  -0.00118   2.22467
   A80        1.97143  -0.00006   0.00054  -0.00010   0.00048   1.97190
   A81        1.05536   0.00007  -0.00419  -0.00136  -0.00446   1.05090
   A82        3.00219   0.00009  -0.00097   0.00014  -0.00095   3.00124
   A83        1.88511   0.00001  -0.00017  -0.00001  -0.00017   1.88494
   A84        1.88123  -0.00001   0.00017  -0.00001   0.00016   1.88139
   A85        1.95349  -0.00003  -0.00006  -0.00014  -0.00008   1.95342
   A86        1.87518  -0.00003   0.00020   0.00000   0.00018   1.87536
   A87        1.94163   0.00003   0.00008   0.00014   0.00011   1.94174
   A88        1.92430   0.00003  -0.00020   0.00001  -0.00019   1.92411
   A89        1.91720  -0.00001   0.00022   0.00009   0.00025   1.91745
   A90        1.91396   0.00004  -0.00039   0.00005  -0.00037   1.91359
   A91        1.98976   0.00000   0.00012  -0.00005   0.00009   1.98985
   A92        1.86712   0.00000  -0.00003  -0.00010  -0.00005   1.86707
   A93        1.87803   0.00001   0.00012   0.00008   0.00014   1.87816
   A94        1.89352  -0.00003  -0.00004  -0.00009  -0.00005   1.89346
   A95        1.91724   0.00001   0.00020   0.00006   0.00022   1.91746
   A96        1.91289   0.00002  -0.00004  -0.00002  -0.00004   1.91285
   A97        1.92002  -0.00007  -0.00018  -0.00020  -0.00023   1.91979
   A98        1.88820  -0.00001  -0.00019  -0.00004  -0.00020   1.88800
   A99        1.92617   0.00003  -0.00013   0.00001  -0.00013   1.92604
   A100       1.89892   0.00002   0.00034   0.00019   0.00039   1.89931
   A101       2.07174  -0.00006  -0.00015  -0.00006  -0.00017   2.07156
   A102       2.07265  -0.00003  -0.00001  -0.00005  -0.00001   2.07263
   A103       2.13671   0.00009   0.00010   0.00008   0.00012   2.13683
   A104       2.56836   0.00013  -0.00184  -0.00165  -0.00215   2.56621
   A105       2.15013   0.00001  -0.00062  -0.00029  -0.00068   2.14944
   A106       2.08011  -0.00003   0.00008  -0.00004   0.00007   2.08018
   A107       2.02887   0.00001   0.00008   0.00011   0.00010   2.02897
   A108       1.72274   0.00002   0.00179   0.00075   0.00205   1.72479
   A109       1.86896  -0.00004   0.00013  -0.00002   0.00004   1.86900
   A110       1.82123   0.00002  -0.00542  -0.00265  -0.00590   1.81534
   A111       2.00834   0.00000  -0.00361  -0.00209  -0.00403   2.00431
   A112       1.87189   0.00000   0.00178   0.00072   0.00188   1.87377
   A113       2.11878   0.00001   0.00441   0.00274   0.00498   2.12376
    D1       -0.94529   0.00000  -0.00014  -0.00041  -0.00022  -0.94551
    D2        1.15755  -0.00001  -0.00023  -0.00042  -0.00032   1.15723
    D3       -3.08490  -0.00001  -0.00014  -0.00043  -0.00022  -3.08512
    D4       -3.04020   0.00000  -0.00015  -0.00043  -0.00024  -3.04045
    D5       -0.93736   0.00000  -0.00024  -0.00044  -0.00034  -0.93770
    D6        1.10337  -0.00001  -0.00015  -0.00045  -0.00024   1.10313
    D7        1.15307   0.00000  -0.00021  -0.00044  -0.00029   1.15278
    D8       -3.02727   0.00000  -0.00030  -0.00044  -0.00039  -3.02767
    D9       -0.98654  -0.00001  -0.00021  -0.00046  -0.00029  -0.98683
   D10       -1.02154  -0.00001  -0.00149  -0.00020  -0.00153  -1.02307
   D11        1.07620  -0.00001  -0.00164  -0.00035  -0.00172   1.07448
   D12       -3.12573  -0.00001  -0.00161  -0.00026  -0.00167  -3.12739
   D13        3.13859   0.00000  -0.00144  -0.00023  -0.00149   3.13710
   D14       -1.04686   0.00000  -0.00160  -0.00038  -0.00167  -1.04853
   D15        1.03440   0.00000  -0.00156  -0.00029  -0.00162   1.03278
   D16        1.12660  -0.00001  -0.00149  -0.00021  -0.00153   1.12506
   D17       -3.05886   0.00000  -0.00164  -0.00036  -0.00172  -3.06057
   D18       -0.97760   0.00000  -0.00161  -0.00027  -0.00167  -0.97926
   D19       -1.27600  -0.00003  -0.00379  -0.00393  -0.00459  -1.28059
   D20        1.83182  -0.00002  -0.00359  -0.00419  -0.00444   1.82738
   D21        2.88843  -0.00001  -0.00362  -0.00364  -0.00436   2.88407
   D22       -0.28694   0.00000  -0.00342  -0.00390  -0.00420  -0.29114
   D23        0.83124  -0.00002  -0.00370  -0.00389  -0.00449   0.82676
   D24       -2.34412  -0.00002  -0.00350  -0.00415  -0.00434  -2.34846
   D25        3.13402  -0.00002  -0.00182  -0.00118  -0.00205   3.13197
   D26        0.02648  -0.00002  -0.00202  -0.00092  -0.00220   0.02428
   D27        2.98345  -0.00004   0.00181   0.00080   0.00199   2.98544
   D28       -0.19421  -0.00004   0.00203   0.00053   0.00215  -0.19206
   D29       -1.51866  -0.00004   0.00003   0.00359   0.00074  -1.51793
   D30        1.05087   0.00000   0.00263   0.00153   0.00292   1.05378
   D31       -0.99180   0.00000  -0.00084   0.00072  -0.00067  -0.99246
   D32        1.11500   0.00000  -0.00057   0.00095  -0.00034   1.11466
   D33       -3.13651   0.00001  -0.00080   0.00081  -0.00063  -3.13714
   D34       -3.08260   0.00000  -0.00085   0.00076  -0.00071  -3.08331
   D35       -0.97581   0.00001  -0.00058   0.00098  -0.00038  -0.97619
   D36        1.05587   0.00001  -0.00081   0.00084  -0.00067   1.05520
   D37        1.12690   0.00000  -0.00044   0.00099  -0.00026   1.12664
   D38       -3.04949   0.00001  -0.00017   0.00121   0.00006  -3.04942
   D39       -1.01781   0.00001  -0.00040   0.00107  -0.00022  -1.01804
   D40        2.33402   0.00000   0.01531   0.00700   0.01670   2.35072
   D41       -0.79920   0.00000   0.01330   0.00619   0.01451  -0.78469
   D42        0.21035  -0.00001   0.01499   0.00677   0.01634   0.22669
   D43       -2.92286   0.00000   0.01298   0.00596   0.01415  -2.90871
   D44       -1.81114  -0.00001   0.01530   0.00695   0.01670  -1.79444
   D45        1.33883   0.00000   0.01329   0.00613   0.01452   1.35334
   D46       -3.13847   0.00002  -0.00222  -0.00080  -0.00239  -3.14087
   D47       -0.02329   0.00000  -0.00412  -0.00194  -0.00451  -0.02780
   D48       -0.00419   0.00001  -0.00046  -0.00009  -0.00048  -0.00467
   D49        3.11099   0.00000  -0.00236  -0.00123  -0.00260   3.10839
   D50        3.13570  -0.00002   0.00185   0.00058   0.00198   3.13768
   D51        0.02268   0.00000   0.00197   0.00111   0.00219   0.02487
   D52        0.00052  -0.00001   0.00031  -0.00004   0.00031   0.00083
   D53       -3.11250   0.00000   0.00043   0.00048   0.00052  -3.11197
   D54        0.00639  -0.00001   0.00044   0.00019   0.00049   0.00688
   D55       -3.01678  -0.00001   0.00330   0.00155   0.00360  -3.01318
   D56       -3.11123   0.00001   0.00217   0.00123   0.00241  -3.10882
   D57        0.14878   0.00000   0.00502   0.00259   0.00553   0.15431
   D58        0.00351   0.00001  -0.00004   0.00017  -0.00002   0.00350
   D59       -3.14147   0.00001   0.00065   0.00061   0.00077  -3.14070
   D60        3.11637  -0.00001  -0.00016  -0.00036  -0.00023   3.11614
   D61       -0.02861   0.00000   0.00054   0.00007   0.00056  -0.02806
   D62       -0.00602   0.00000  -0.00024  -0.00022  -0.00028  -0.00630
   D63        3.01857  -0.00001  -0.00301  -0.00154  -0.00332   3.01525
   D64        3.13905  -0.00001  -0.00096  -0.00067  -0.00109   3.13796
   D65       -0.11954  -0.00002  -0.00372  -0.00199  -0.00413  -0.12367
   D66        2.19412  -0.00003  -0.02085  -0.01264  -0.02337   2.17075
   D67        0.10492  -0.00003  -0.01770  -0.01066  -0.01984   0.08508
   D68       -2.16192  -0.00002  -0.01974  -0.01232  -0.02222  -2.18414
   D69       -0.80759  -0.00003  -0.01752  -0.01106  -0.01973  -0.82732
   D70       -2.89679  -0.00002  -0.01438  -0.00908  -0.01620  -2.91299
   D71        1.11956  -0.00002  -0.01642  -0.01074  -0.01858   1.10097
   D72       -1.04983   0.00000  -0.00084  -0.00059  -0.00094  -1.05077
   D73        3.12537   0.00000  -0.00072  -0.00059  -0.00083   3.12453
   D74        1.09634   0.00000  -0.00078  -0.00053  -0.00087   1.09547
   D75        1.05512   0.00000  -0.00097  -0.00065  -0.00111   1.05401
   D76       -1.05287   0.00000  -0.00086  -0.00065  -0.00101  -1.05387
   D77       -3.08189   0.00000  -0.00092  -0.00059  -0.00104  -3.08293
   D78       -3.14029   0.00000  -0.00076  -0.00054  -0.00087  -3.14116
   D79        1.03491   0.00000  -0.00065  -0.00054  -0.00077   1.03414
   D80       -0.99412   0.00000  -0.00071  -0.00048  -0.00080  -0.99492
   D81       -1.64772   0.00001  -0.00257  -0.00211  -0.00300  -1.65073
   D82        1.39104  -0.00001  -0.00089  -0.00177  -0.00123   1.38980
   D83        0.46729   0.00001  -0.00258  -0.00207  -0.00299   0.46429
   D84       -2.77714  -0.00002  -0.00089  -0.00173  -0.00122  -2.77836
   D85        2.49616   0.00001  -0.00260  -0.00220  -0.00305   2.49311
   D86       -0.74827  -0.00002  -0.00091  -0.00186  -0.00128  -0.74955
   D87        3.03592  -0.00003   0.00144   0.00043   0.00156   3.03749
   D88       -0.12388  -0.00003   0.00178   0.00032   0.00184  -0.12204
   D89       -0.01674   0.00000  -0.00004   0.00015   0.00002  -0.01672
   D90        3.10664   0.00000   0.00030   0.00004   0.00030   3.10694
   D91       -3.05266   0.00001  -0.00113  -0.00029  -0.00122  -3.05388
   D92        0.10232   0.00004  -0.00336  -0.00039  -0.00345   0.09888
   D93        0.00988   0.00000   0.00016  -0.00002   0.00014   0.01002
   D94       -3.11831   0.00002  -0.00207  -0.00012  -0.00210  -3.12041
   D95        0.01767   0.00001  -0.00010  -0.00023  -0.00017   0.01750
   D96       -2.74550   0.00006  -0.00270  -0.00110  -0.00298  -2.74848
   D97       -3.10723   0.00001  -0.00041  -0.00013  -0.00042  -3.10765
   D98        0.41278   0.00006  -0.00300  -0.00100  -0.00323   0.40955
   D99        0.00081   0.00001  -0.00023  -0.00013  -0.00025   0.00056
   D100       3.12508   0.00001  -0.00023   0.00002  -0.00020   3.12487
   D101       3.12901  -0.00002   0.00200  -0.00003   0.00198   3.13099
   D102      -0.02991  -0.00001   0.00201   0.00012   0.00203  -0.02788
   D103      -0.01113  -0.00001   0.00020   0.00022   0.00026  -0.01087
   D104       2.75539  -0.00003   0.00327   0.00158   0.00362   2.75901
   D105      -3.13509  -0.00001   0.00020   0.00006   0.00021  -3.13489
   D106      -0.36857  -0.00003   0.00326   0.00142   0.00357  -0.36500
   D107       1.20143   0.00001  -0.00273  -0.00092  -0.00283   1.19860
   D108      -3.09974  -0.00003  -0.00287  -0.00128  -0.00310  -3.10284
   D109      -0.68464  -0.00002   0.00198   0.00147   0.00227  -0.68237
   D110      -1.49766   0.00005  -0.00594  -0.00219  -0.00633  -1.50399
   D111       0.48435   0.00001  -0.00609  -0.00256  -0.00660   0.47775
   D112       2.89946   0.00001  -0.00124   0.00019  -0.00124   2.89822
   D113      -0.81099  -0.00001  -0.00187  -0.00103  -0.00205  -0.81304
   D114       1.88005  -0.00002  -0.00273  -0.00285  -0.00330   1.87675
   D115       2.93671   0.00000   0.00766  -0.00032   0.00758   2.94430
   D116       0.17955  -0.00003   0.00882   0.00131   0.00907   0.18862
   D117       2.83987   0.00002   0.00415   0.00426   0.00502   2.84490
   D118       0.94486   0.00002   0.00365   0.00437   0.00446   0.94932
   D119      -1.35892   0.00002  -0.00003   0.00255   0.00048  -1.35843
   D120      -0.74479   0.00003   0.00325   0.00246   0.00375  -0.74104
   D121      -2.63981   0.00003   0.00275   0.00258   0.00319  -2.63662
   D122       1.33960   0.00003  -0.00094   0.00075  -0.00079   1.33881
   D123       3.07228  -0.00001  -0.00012  -0.00059  -0.00024   3.07204
   D124       1.02502  -0.00002   0.00001  -0.00056  -0.00011   1.02491
   D125      -1.10177   0.00000   0.00027  -0.00045   0.00018  -1.10159
   D126      -1.10016   0.00000  -0.00032  -0.00059  -0.00044  -1.10059
   D127       3.13577  -0.00001  -0.00019  -0.00056  -0.00030   3.13547
   D128       1.00898   0.00000   0.00007  -0.00046  -0.00002   1.00896
   D129       0.97842   0.00000  -0.00016  -0.00050  -0.00026   0.97816
   D130      -1.06884  -0.00001  -0.00003  -0.00047  -0.00013  -1.06897
   D131       3.08755   0.00001   0.00023  -0.00036   0.00016   3.08771
   D132      -1.12659   0.00001  -0.00392  -0.00215  -0.00435  -1.13094
   D133       3.08426   0.00000  -0.00378  -0.00212  -0.00421   3.08005
   D134       0.99708   0.00001  -0.00407  -0.00223  -0.00452   0.99256
   D135       1.00424   0.00000  -0.00348  -0.00201  -0.00388   1.00037
   D136      -1.06809  -0.00001  -0.00334  -0.00198  -0.00374  -1.07183
   D137       3.12792   0.00000  -0.00363  -0.00208  -0.00405   3.12387
   D138       3.01857  -0.00002  -0.00347  -0.00212  -0.00389   3.01468
   D139       0.94623  -0.00003  -0.00333  -0.00209  -0.00375   0.94248
   D140      -1.14094  -0.00002  -0.00362  -0.00220  -0.00406  -1.14500
   D141       1.24856   0.00000  -0.00473  -0.00250  -0.00523   1.24334
   D142      -1.82524  -0.00002  -0.00373  -0.00220  -0.00418  -1.82942
   D143      -2.91627  -0.00001  -0.00468  -0.00255  -0.00519  -2.92147
   D144       0.29311  -0.00003  -0.00369  -0.00225  -0.00414   0.28896
   D145      -0.84709   0.00001  -0.00478  -0.00247  -0.00528  -0.85237
   D146       2.36229  -0.00001  -0.00379  -0.00218  -0.00423   2.35806
   D147      -2.89904   0.00002  -0.00239  -0.00150  -0.00270  -2.90174
   D148       0.17215   0.00003  -0.00342  -0.00182  -0.00380   0.16834
   D149       2.83786  -0.00001  -0.00244  -0.00137  -0.00272   2.83514
   D150      -0.06071   0.00000  -0.00014  -0.00027  -0.00020  -0.06091
   D151      -0.23329  -0.00003  -0.00140  -0.00106  -0.00161  -0.23490
   D152      -3.13186  -0.00001   0.00090   0.00005   0.00091  -3.13095
   D153       1.73039   0.00000   0.00117   0.00020   0.00113   1.73153
   D154      -2.73651   0.00004   0.00169   0.00025   0.00176  -2.73474
   D155      -0.37718   0.00004   0.00272   0.00070   0.00290  -0.37428
         Item               Value     Threshold  Converged?
 Maximum Force            0.000211     0.000450     YES
 RMS     Force            0.000033     0.000300     YES
 Maximum Displacement     0.105438     0.001800     NO 
 RMS     Displacement     0.014518     0.001200     NO 
 Predicted change in Energy=-4.308256D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.151404    0.780319    0.994851
      2          6           0       -4.573541    1.441132   -0.337454
      3          6           0       -4.703259    0.449617   -1.530566
      4          6           0       -3.409100   -0.292322   -1.813264
      5          8           0       -2.441976    0.426882   -2.390879
      6          8           0       -3.250984   -1.505978   -1.484605
      7          6           0       -1.283059    5.041091    1.761828
      8          6           0       -0.825668    4.566058    0.363611
      9          6           0       -0.271917    3.170296    0.378053
     10          6           0       -0.474757    2.079145   -0.450069
     11          7           0        0.631909    2.724748    1.355349
     12          6           0        0.946888    1.417250    1.105147
     13          7           0        0.293812    0.996534    0.010487
     14          6           0        6.034625    1.229795    1.192953
     15          6           0        5.963041   -0.216828    0.625094
     16          6           0        4.736662   -0.445066   -0.214440
     17          6           0        3.488977   -0.966048    0.091215
     18          7           0        4.628764   -0.022140   -1.548527
     19          6           0        3.360218   -0.275675   -1.998808
     20          7           0        2.638419   -0.842877   -1.019758
     21          1           0       -4.821907   -0.048361    1.256619
     22          1           0       -4.177903    1.510312    1.814212
     23          1           0       -3.130820    0.383480    0.928563
     24          1           0       -5.548255    1.931328   -0.210604
     25          1           0       -3.854987    2.227688   -0.605919
     26          1           0       -5.476298   -0.295136   -1.314397
     27          1           0       -4.990417    1.008874   -2.428921
     28          1           0       -2.029114    4.360570    2.189106
     29          1           0       -1.733195    6.037783    1.695366
     30          1           0       -0.444144    5.119099    2.467912
     31          1           0       -1.670420    4.591383   -0.333182
     32          1           0       -0.076215    5.266174   -0.033647
     33          1           0       -1.120170    1.985397   -1.310095
     34          1           0        0.971506    3.276476    2.132738
     35          1           0        1.621976    0.832281    1.707198
     36          1           0        6.059736    1.977527    0.390201
     37          1           0        5.167928    1.441927    1.830535
     38          1           0        6.940917    1.353552    1.796562
     39          1           0        5.957330   -0.932471    1.454795
     40          1           0        6.868786   -0.427072    0.039915
     41          1           0        3.157229   -1.424670    1.009023
     42          1           0        5.373294    0.394444   -2.094564
     43          1           0        3.003856   -0.034657   -2.987670
     44          8           0       -0.313650   -0.712219   -2.654447
     45          1           0       -0.187854   -1.292814   -3.423987
     46          1           0       -1.471994   -0.125773   -2.592844
     47          6           0       -2.341262   -1.715045    3.225047
     48          1           0       -2.439912   -1.169457    2.281915
     49          1           0       -3.180062   -2.420772    3.298328
     50          1           0       -2.447186   -0.992063    4.043274
     51          6           0       -0.982917   -2.446150    3.329645
     52          1           0       -0.890389   -2.922034    4.314457
     53          1           0       -0.164435   -1.718127    3.247063
     54          6           0       -0.772361   -3.551699    2.249631
     55          1           0       -1.501708   -4.358099    2.394646
     56          1           0        0.232300   -3.977333    2.350384
     57          6           0       -0.914221   -2.955361    0.862642
     58          8           0        0.013866   -2.169681    0.427645
     59          7           0       -2.032109   -3.198629    0.168658
     60          1           0       -2.326424   -2.632135   -0.653091
     61          1           0       -2.732676   -3.816550    0.561099
     62         30           0        0.563878   -0.829644   -0.939029
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1724691      0.1081136      0.0921576
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2962.3099974379 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19708 LenP2D=   74169.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.66D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000066    0.000324   -0.000164 Ang=  -0.04 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48718303     A.U. after   10 cycles
            NFock= 10  Conv=0.42D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19708 LenP2D=   74169.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000062172   -0.000045882    0.000060078
      3        6           0.000009255    0.000024414   -0.000097407
      4        6          -0.000240909   -0.000137867    0.000117203
      5        8           0.000356047    0.000149062   -0.000203937
      6        8          -0.000009046   -0.000116357    0.000078962
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000004378   -0.000020468    0.000067870
      9        6          -0.000156472   -0.000012733   -0.000240519
     10        6           0.000050603    0.000017404   -0.000050150
     11        7           0.000177530   -0.000130230    0.000064099
     12        6          -0.000117627    0.000256515    0.000003166
     13        7           0.000083492   -0.000170358    0.000126626
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000028576    0.000159389   -0.000027133
     16        6          -0.000039070   -0.000210661    0.000135866
     17        6           0.000041011    0.000105229    0.000028844
     18        7          -0.000037867    0.000255336   -0.000085071
     19        6          -0.000007783    0.000066446   -0.000002154
     20        7           0.000089058   -0.000192002    0.000015476
     21        1           0.000000216    0.000005908    0.000005996
     22        1          -0.000002688    0.000039497    0.000023176
     23        1          -0.000043718    0.000003807   -0.000014028
     24        1          -0.000011664   -0.000003988    0.000004652
     25        1          -0.000014533   -0.000006655    0.000011369
     26        1          -0.000031579    0.000013395   -0.000005743
     27        1           0.000003276   -0.000007440    0.000012278
     28        1           0.000030801    0.000028180   -0.000019563
     29        1          -0.000021352   -0.000003161   -0.000020140
     30        1          -0.000009781    0.000001491   -0.000063800
     31        1           0.000025990    0.000023920   -0.000002889
     32        1           0.000016545   -0.000014224    0.000007536
     33        1          -0.000001438    0.000042842    0.000011826
     34        1          -0.000031383    0.000015672   -0.000007331
     35        1          -0.000015004   -0.000059516   -0.000002944
     36        1           0.000005392    0.000000652    0.000013981
     37        1           0.000011364   -0.000004357   -0.000009001
     38        1           0.000004393    0.000010559    0.000009481
     39        1           0.000022199    0.000002390    0.000002309
     40        1           0.000008455   -0.000032589    0.000005669
     41        1          -0.000002959   -0.000063263   -0.000023529
     42        1           0.000049226   -0.000099814   -0.000008655
     43        1          -0.000001745   -0.000019615   -0.000013151
     44        8          -0.000113798    0.000056740   -0.000100209
     45        1          -0.000105799   -0.000002545   -0.000048937
     46        1           0.000142110   -0.000030996    0.000202894
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000034377    0.000018118    0.000022027
     49        1           0.000028856    0.000056330    0.000025317
     50        1          -0.000035267   -0.000042776   -0.000064521
     51        6           0.000014167    0.000144083   -0.000064430
     52        1          -0.000020484    0.000018905   -0.000022758
     53        1           0.000006953   -0.000084188    0.000007389
     54        6           0.000011458   -0.000152121    0.000038880
     55        1           0.000025417    0.000042959    0.000018611
     56        1          -0.000021736    0.000027456   -0.000023914
     57        6          -0.000309355   -0.000000029    0.000121266
     58        8           0.000271619    0.000065586   -0.000220336
     59        7           0.000023907   -0.000034964   -0.000039451
     60        1           0.000002174    0.000051127    0.000009196
     61        1           0.000011730   -0.000022010    0.000021644
     62       30          -0.000140502    0.000239882    0.000109861
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000356047 RMS     0.000086173

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000364526 RMS     0.000048564
 Search for a local minimum.
 Step number  95 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   80   81   82   83   84
                                                     85   86   87   88   89
                                                     90   91   92   93   94
                                                     95
 DE= -1.28D-07 DEPred=-4.31D-07 R= 2.97D-01
 Trust test= 2.97D-01 RLast= 7.17D-02 DXMaxT set to 1.13D+00
 ITU=  0  1  1  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0  0 -1  0  0  0  0  0  0 -1  1  1  1  1  1  1  1  1  1  1
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  0
 ITU=  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00029   0.00048   0.00128   0.00218   0.00246
     Eigenvalues ---    0.00266   0.00268   0.00295   0.00343   0.00354
     Eigenvalues ---    0.00553   0.00726   0.00781   0.01023   0.01158
     Eigenvalues ---    0.01291   0.01562   0.01676   0.01922   0.02158
     Eigenvalues ---    0.02190   0.02316   0.02361   0.02413   0.02486
     Eigenvalues ---    0.02584   0.02693   0.02745   0.02938   0.03188
     Eigenvalues ---    0.03292   0.03396   0.03532   0.03623   0.03790
     Eigenvalues ---    0.03834   0.04031   0.04162   0.04312   0.04499
     Eigenvalues ---    0.04601   0.04716   0.04773   0.05097   0.05277
     Eigenvalues ---    0.05345   0.05363   0.05383   0.05453   0.05459
     Eigenvalues ---    0.05515   0.05561   0.05565   0.05603   0.05625
     Eigenvalues ---    0.05777   0.06660   0.07496   0.07994   0.08536
     Eigenvalues ---    0.08679   0.08814   0.08915   0.09237   0.09460
     Eigenvalues ---    0.09595   0.10201   0.11684   0.11829   0.12448
     Eigenvalues ---    0.12461   0.12917   0.12935   0.13160   0.13654
     Eigenvalues ---    0.14071   0.14875   0.15531   0.15641   0.15770
     Eigenvalues ---    0.15899   0.15945   0.15965   0.15992   0.15994
     Eigenvalues ---    0.16005   0.16011   0.16026   0.16043   0.16060
     Eigenvalues ---    0.16080   0.16084   0.16126   0.16201   0.16496
     Eigenvalues ---    0.16634   0.17169   0.17370   0.18142   0.19203
     Eigenvalues ---    0.19633   0.20972   0.21577   0.21870   0.22602
     Eigenvalues ---    0.22856   0.22934   0.23346   0.23628   0.24009
     Eigenvalues ---    0.24270   0.24629   0.25156   0.25749   0.27323
     Eigenvalues ---    0.27909   0.28484   0.29072   0.29523   0.29609
     Eigenvalues ---    0.30364   0.30881   0.32324   0.32578   0.33351
     Eigenvalues ---    0.34197   0.35955   0.36775   0.36903   0.36981
     Eigenvalues ---    0.37094   0.37152   0.37199   0.37212   0.37215
     Eigenvalues ---    0.37219   0.37226   0.37230   0.37238   0.37239
     Eigenvalues ---    0.37245   0.37248   0.37257   0.37259   0.37270
     Eigenvalues ---    0.37278   0.37289   0.37318   0.37421   0.37648
     Eigenvalues ---    0.37716   0.37816   0.38485   0.39878   0.42624
     Eigenvalues ---    0.43360   0.43834   0.45969   0.47344   0.47547
     Eigenvalues ---    0.47711   0.47817   0.49190   0.50697   0.51133
     Eigenvalues ---    0.57127   0.57832   0.59749   0.60035   0.61260
     Eigenvalues ---    0.66477   0.72359   0.95747   3.056381000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    95   94   93   92   91
 RFO step:  Lambda=-1.23737964D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    3.47005   -6.33446    3.79553   -0.86804    0.93692
 Iteration  1 RMS(Cart)=  0.02459588 RMS(Int)=  0.00018860
 Iteration  2 RMS(Cart)=  0.00036115 RMS(Int)=  0.00006540
 Iteration  3 RMS(Cart)=  0.00000012 RMS(Int)=  0.00006540
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438  -0.00002   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00002   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00005   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383   0.00002   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00006   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691  -0.00011   0.00000   0.00000   0.00000   3.25691
   X14       10.67115   0.00003   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00005   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00004   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00002   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00009   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752  -0.00008   0.00000   0.00000   0.00000   6.28752
    R1        2.92139  -0.00005  -0.00007  -0.00002  -0.00015   2.92124
    R2        2.07423   0.00000  -0.00004   0.00011   0.00010   2.07434
    R3        2.07435   0.00004   0.00003   0.00004   0.00007   2.07443
    R4        2.07308  -0.00004   0.00006  -0.00005   0.00001   2.07309
    R5        2.94182   0.00001  -0.00011  -0.00007  -0.00018   2.94164
    R6        2.07565   0.00001   0.00002   0.00000   0.00002   2.07567
    R7        2.07617  -0.00002  -0.00001  -0.00001  -0.00002   2.07616
    R8        2.86917   0.00000   0.00015  -0.00002   0.00013   2.86930
    R9        2.06921   0.00001   0.00000   0.00003   0.00002   2.06923
   R10        2.07205  -0.00001   0.00008   0.00000   0.00008   2.07213
   R11        2.52561   0.00036   0.00034  -0.00022   0.00006   2.52567
   R12        2.39480   0.00010   0.00028   0.00011   0.00038   2.39518
   R13        2.14389  -0.00012   0.00450   0.00118   0.00566   2.14955
   R14        6.86296   0.00000  -0.01813  -0.00467  -0.02277   6.84019
   R15        2.92137   0.00000   0.00071  -0.00020   0.00040   2.92177
   R16        2.07205  -0.00005  -0.00009   0.00005  -0.00007   2.07199
   R17        2.07046   0.00001   0.00000   0.00007   0.00022   2.07069
   R18        2.07734  -0.00005  -0.00016  -0.00003  -0.00025   2.07709
   R19        2.83774  -0.00006  -0.00039  -0.00009  -0.00063   2.83711
   R20        2.06989  -0.00002  -0.00009   0.00002  -0.00006   2.06983
   R21        2.07840   0.00000   0.00001  -0.00002  -0.00001   2.07840
   R22        2.61680  -0.00009  -0.00014   0.00001  -0.00011   2.61669
   R23        2.65271   0.00010   0.00041  -0.00004   0.00030   2.65301
   R24        2.65563   0.00006   0.00055  -0.00008   0.00045   2.65607
   R25        2.03967  -0.00001   0.00029  -0.00002   0.00027   2.03995
   R26        2.58510  -0.00014  -0.00034  -0.00012  -0.00059   2.58451
   R27        1.91233  -0.00001   0.00005  -0.00002   0.00003   1.91235
   R28        2.53660  -0.00003   0.00017  -0.00002   0.00013   2.53672
   R29        2.03565   0.00002   0.00000   0.00010   0.00010   2.03574
   R30        3.92292  -0.00009  -0.00066  -0.00016  -0.00094   3.92198
   R31        2.93991  -0.00005  -0.00017   0.00002  -0.00003   2.93988
   R32        2.07366  -0.00001   0.00001  -0.00002  -0.00006   2.07360
   R33        2.07240  -0.00001   0.00010  -0.00004   0.00001   2.07240
   R34        2.07098   0.00001   0.00001  -0.00001   0.00005   2.07102
   R35        2.84146  -0.00003   0.00002  -0.00003  -0.00004   2.84141
   R36        2.07059   0.00000  -0.00002   0.00002   0.00000   2.07059
   R37        2.07613   0.00001   0.00000   0.00001   0.00001   2.07614
   R38        2.61955  -0.00003   0.00002   0.00001   0.00003   2.61958
   R39        2.65256   0.00011   0.00018   0.00010   0.00027   2.65283
   R40        2.65429   0.00001   0.00018   0.00006   0.00022   2.65451
   R41        2.03772   0.00001   0.00006   0.00000   0.00005   2.03777
   R42        2.58847  -0.00001   0.00011  -0.00010  -0.00002   2.58845
   R43        1.91416   0.00001   0.00003  -0.00001   0.00002   1.91418
   R44        2.53621   0.00003   0.00003  -0.00001   0.00000   2.53622
   R45        2.03787   0.00001   0.00002   0.00003   0.00005   2.03792
   R46        3.92336   0.00008   0.00144   0.00013   0.00151   3.92488
   R47        1.83713   0.00002   0.00008  -0.00010  -0.00004   1.83709
   R48        2.45626  -0.00026  -0.00720  -0.00231  -0.00952   2.44674
   R49        3.64796   0.00000   0.00039   0.00051   0.00092   3.64888
   R50        2.06741  -0.00001  -0.00002   0.00002   0.00000   2.06741
   R51        2.07612  -0.00006   0.00018  -0.00024  -0.00007   2.07605
   R52        2.07304  -0.00007  -0.00003  -0.00006  -0.00013   2.07291
   R53        2.92179  -0.00004  -0.00023   0.00012  -0.00003   2.92175
   R54        2.07430  -0.00003   0.00009  -0.00004   0.00006   2.07435
   R55        2.07590  -0.00005   0.00013  -0.00016  -0.00003   2.07588
   R56        2.94761   0.00001   0.00024   0.00002   0.00029   2.94790
   R57        2.07290  -0.00005  -0.00006   0.00006   0.00000   2.07290
   R58        2.07066  -0.00004  -0.00006  -0.00004  -0.00010   2.07056
   R59        2.86559   0.00003   0.00009   0.00015   0.00024   2.86583
   R60        2.44050   0.00027   0.00019  -0.00008   0.00013   2.44063
   R61        2.52861  -0.00002   0.00005  -0.00033  -0.00028   2.52833
   R62        3.76336  -0.00007  -0.00110  -0.00002  -0.00112   3.76224
   R63        1.96641   0.00002   0.00031   0.00033   0.00064   1.96705
   R64        1.91472   0.00001   0.00003   0.00009   0.00012   1.91484
    A1        1.94060   0.00001  -0.00003   0.00013   0.00010   1.94070
    A2        1.93096  -0.00002   0.00005   0.00002   0.00009   1.93105
    A3        1.93541  -0.00001   0.00010  -0.00011   0.00000   1.93541
    A4        1.88526   0.00000  -0.00004  -0.00007  -0.00014   1.88513
    A5        1.88557   0.00000   0.00013  -0.00001   0.00010   1.88567
    A6        1.88402   0.00001  -0.00021   0.00005  -0.00016   1.88386
    A7        1.99436   0.00003  -0.00008  -0.00003  -0.00008   1.99428
    A8        1.91087  -0.00002  -0.00008   0.00000  -0.00008   1.91079
    A9        1.91561  -0.00001   0.00004   0.00002   0.00004   1.91565
   A10        1.87425  -0.00001   0.00023   0.00004   0.00026   1.87451
   A11        1.89991  -0.00001   0.00001  -0.00002  -0.00002   1.89988
   A12        1.86408   0.00001  -0.00012  -0.00001  -0.00012   1.86396
   A13        1.96375  -0.00006  -0.00012  -0.00021  -0.00032   1.96343
   A14        1.91848  -0.00001   0.00040   0.00002   0.00045   1.91893
   A15        1.90170   0.00003   0.00002   0.00002   0.00001   1.90171
   A16        1.88195   0.00005   0.00011   0.00016   0.00025   1.88220
   A17        1.89644   0.00001  -0.00012   0.00000  -0.00012   1.89632
   A18        1.90050  -0.00001  -0.00030   0.00002  -0.00029   1.90022
   A19        2.02007  -0.00009  -0.00008  -0.00006  -0.00019   2.01988
   A20        2.12475   0.00006   0.00004  -0.00001   0.00010   2.12485
   A21        2.13786   0.00003   0.00002   0.00008   0.00008   2.13794
   A22        2.01916  -0.00001   0.00057   0.00032   0.00094   2.02010
   A23        1.48121  -0.00010   0.00169   0.00016   0.00184   1.48304
   A24        1.94233   0.00001  -0.00046   0.00009  -0.00032   1.94202
   A25        1.92434  -0.00001   0.00003  -0.00007  -0.00010   1.92424
   A26        1.95731  -0.00004  -0.00030  -0.00004  -0.00026   1.95704
   A27        1.88461   0.00000   0.00028  -0.00013   0.00007   1.88468
   A28        1.88914   0.00002  -0.00042   0.00014  -0.00023   1.88891
   A29        1.86287   0.00003   0.00094   0.00000   0.00089   1.86376
   A30        1.96711  -0.00005  -0.00110  -0.00013  -0.00156   1.96554
   A31        1.91779   0.00001  -0.00009   0.00004   0.00008   1.91788
   A32        1.90995   0.00003   0.00039   0.00008   0.00056   1.91051
   A33        1.88810   0.00003   0.00013   0.00009   0.00031   1.88841
   A34        1.92182   0.00000   0.00050  -0.00004   0.00055   1.92238
   A35        1.85567  -0.00001   0.00023  -0.00004   0.00016   1.85583
   A36        2.30856   0.00013   0.00079   0.00000   0.00094   2.30951
   A37        2.14021  -0.00013  -0.00091  -0.00008  -0.00121   2.13901
   A38        1.83440   0.00000   0.00008   0.00008   0.00024   1.83464
   A39        1.90809  -0.00002  -0.00010  -0.00014  -0.00036   1.90773
   A40        2.25563  -0.00003   0.00014   0.00003   0.00023   2.25585
   A41        2.11912   0.00005   0.00004   0.00011   0.00022   2.11933
   A42        1.90105  -0.00001  -0.00002  -0.00002  -0.00006   1.90099
   A43        2.18688  -0.00003   0.00016  -0.00001   0.00016   2.18704
   A44        2.19486   0.00003  -0.00011   0.00001  -0.00008   2.19478
   A45        1.91421   0.00003   0.00016  -0.00004   0.00013   1.91434
   A46        2.16652   0.00004   0.00039   0.00020   0.00059   2.16711
   A47        2.20246  -0.00007  -0.00056  -0.00016  -0.00072   2.20173
   A48        1.86700   0.00000  -0.00011   0.00012   0.00005   1.86706
   A49        2.21298  -0.00015  -0.00010   0.00085   0.00107   2.21406
   A50        2.19621   0.00015   0.00078  -0.00108  -0.00063   2.19559
   A51        1.94727   0.00001   0.00006   0.00008   0.00013   1.94741
   A52        1.93447  -0.00001  -0.00004  -0.00001  -0.00006   1.93441
   A53        1.92208   0.00001   0.00016  -0.00003   0.00006   1.92214
   A54        1.88766   0.00000   0.00022  -0.00003   0.00027   1.88792
   A55        1.88289  -0.00001   0.00000  -0.00008  -0.00007   1.88281
   A56        1.88757   0.00000  -0.00041   0.00006  -0.00033   1.88723
   A57        1.96327  -0.00004  -0.00045   0.00015  -0.00047   1.96280
   A58        1.90834   0.00000  -0.00002   0.00001   0.00003   1.90837
   A59        1.91180   0.00003   0.00014   0.00008   0.00028   1.91208
   A60        1.89589   0.00002   0.00034  -0.00015   0.00024   1.89613
   A61        1.92407   0.00001   0.00013  -0.00001   0.00016   1.92423
   A62        1.85734  -0.00002  -0.00012  -0.00009  -0.00023   1.85711
   A63        2.30237   0.00007   0.00008   0.00020   0.00030   2.30267
   A64        2.15031  -0.00009  -0.00034  -0.00021  -0.00058   2.14973
   A65        1.82721   0.00002   0.00002   0.00005   0.00011   1.82732
   A66        1.91525  -0.00002   0.00004  -0.00014  -0.00016   1.91509
   A67        2.24520   0.00003   0.00044   0.00005   0.00052   2.24572
   A68        2.12259  -0.00001  -0.00049   0.00010  -0.00037   2.12223
   A69        1.90483  -0.00002  -0.00009   0.00001  -0.00009   1.90474
   A70        2.18923  -0.00001  -0.00018   0.00001  -0.00015   2.18907
   A71        2.18907   0.00004   0.00021  -0.00002   0.00020   2.18928
   A72        1.91398  -0.00001   0.00012  -0.00005   0.00004   1.91403
   A73        2.17257   0.00001  -0.00013   0.00009  -0.00003   2.17254
   A74        2.19648   0.00000   0.00001  -0.00003   0.00000   2.19649
   A75        1.86333   0.00004  -0.00009   0.00013   0.00010   1.86343
   A76        2.18326   0.00004  -0.00309   0.00073  -0.00241   2.18085
   A77        2.16888  -0.00009   0.00058  -0.00071  -0.00013   2.16875
   A78        2.00676   0.00000  -0.00125  -0.00082  -0.00209   2.00467
   A79        2.22467   0.00011   0.00193  -0.00065   0.00118   2.22584
   A80        1.97190  -0.00011  -0.00078  -0.00150  -0.00216   1.96975
   A81        1.05090   0.00010   0.01030   0.00249   0.01279   1.06369
   A82        3.00124   0.00015   0.00132   0.00025   0.00161   3.00285
   A83        1.88494   0.00002   0.00014   0.00007   0.00022   1.88516
   A84        1.88139  -0.00002  -0.00025  -0.00009  -0.00032   1.88107
   A85        1.95342  -0.00005   0.00014  -0.00006   0.00005   1.95346
   A86        1.87536  -0.00005  -0.00033   0.00004  -0.00025   1.87511
   A87        1.94174   0.00003  -0.00012   0.00010  -0.00004   1.94170
   A88        1.92411   0.00006   0.00039  -0.00006   0.00032   1.92443
   A89        1.91745  -0.00003  -0.00049   0.00002  -0.00049   1.91696
   A90        1.91359   0.00005   0.00070   0.00034   0.00103   1.91461
   A91        1.98985   0.00002  -0.00014  -0.00026  -0.00034   1.98951
   A92        1.86707   0.00000   0.00007  -0.00013  -0.00005   1.86702
   A93        1.87816   0.00001  -0.00019   0.00011  -0.00009   1.87807
   A94        1.89346  -0.00004   0.00005  -0.00009  -0.00005   1.89341
   A95        1.91746   0.00001  -0.00027  -0.00005  -0.00033   1.91713
   A96        1.91285   0.00000   0.00015   0.00000   0.00014   1.91299
   A97        1.91979  -0.00004   0.00030  -0.00027   0.00006   1.91984
   A98        1.88800   0.00000   0.00030  -0.00003   0.00028   1.88828
   A99        1.92604   0.00003   0.00020   0.00017   0.00037   1.92640
   A100       1.89931   0.00000  -0.00068   0.00018  -0.00051   1.89880
   A101       2.07156  -0.00002   0.00002   0.00030   0.00035   2.07191
   A102       2.07263   0.00003  -0.00005   0.00003  -0.00002   2.07261
   A103       2.13683  -0.00002   0.00014  -0.00034  -0.00022   2.13661
   A104       2.56621   0.00001   0.00396   0.00075   0.00464   2.57086
   A105       2.14944  -0.00003   0.00152  -0.00065   0.00088   2.15032
   A106       2.08018  -0.00002  -0.00036   0.00011  -0.00025   2.07992
   A107       2.02897   0.00004  -0.00051   0.00061   0.00011   2.02908
   A108       1.72479   0.00001  -0.00264  -0.00028  -0.00324   1.72155
   A109       1.86900  -0.00002  -0.00078  -0.00078  -0.00131   1.86770
   A110       1.81534   0.00003   0.01149  -0.00090   0.01042   1.82576
   A111       2.00431   0.00002   0.00680  -0.00120   0.00561   2.00992
   A112       1.87377   0.00003  -0.00371   0.00017  -0.00338   1.87039
   A113       2.12376  -0.00006  -0.00898   0.00240  -0.00663   2.11713
    D1       -0.94551   0.00000  -0.00119  -0.00155  -0.00274  -0.94826
    D2        1.15723   0.00000  -0.00101  -0.00152  -0.00252   1.15471
    D3       -3.08512  -0.00001  -0.00117  -0.00151  -0.00269  -3.08781
    D4       -3.04045   0.00000  -0.00114  -0.00155  -0.00269  -3.04314
    D5       -0.93770   0.00000  -0.00096  -0.00152  -0.00247  -0.94017
    D6        1.10313  -0.00001  -0.00113  -0.00152  -0.00264   1.10049
    D7        1.15278  -0.00001  -0.00097  -0.00156  -0.00255   1.15023
    D8       -3.02767   0.00000  -0.00079  -0.00153  -0.00233  -3.02999
    D9       -0.98683  -0.00001  -0.00096  -0.00152  -0.00249  -0.98933
   D10       -1.02307  -0.00002   0.00176  -0.00049   0.00128  -1.02179
   D11        1.07448   0.00000   0.00210  -0.00041   0.00170   1.07618
   D12       -3.12739  -0.00001   0.00198  -0.00037   0.00163  -3.12577
   D13        3.13710  -0.00001   0.00175  -0.00050   0.00124   3.13834
   D14       -1.04853   0.00000   0.00209  -0.00043   0.00166  -1.04687
   D15        1.03278   0.00000   0.00197  -0.00038   0.00159   1.03437
   D16        1.12506  -0.00001   0.00176  -0.00050   0.00126   1.12633
   D17       -3.06057   0.00000   0.00210  -0.00042   0.00168  -3.05889
   D18       -0.97926   0.00000   0.00198  -0.00038   0.00161  -0.97765
   D19       -1.28059  -0.00003   0.01009  -0.00072   0.00942  -1.27117
   D20        1.82738  -0.00002   0.00973  -0.00060   0.00918   1.83656
   D21        2.88407  -0.00001   0.00959  -0.00072   0.00888   2.89296
   D22       -0.29114   0.00000   0.00923  -0.00061   0.00864  -0.28250
   D23        0.82676  -0.00002   0.00996  -0.00083   0.00915   0.83590
   D24       -2.34846  -0.00002   0.00960  -0.00071   0.00891  -2.33955
   D25        3.13197  -0.00001   0.00383   0.00051   0.00433   3.13630
   D26        0.02428  -0.00002   0.00419   0.00040   0.00457   0.02885
   D27        2.98544  -0.00007  -0.00359  -0.00071  -0.00435   2.98109
   D28       -0.19206  -0.00007  -0.00398  -0.00060  -0.00461  -0.19668
   D29       -1.51793  -0.00004  -0.00195   0.00126  -0.00066  -1.51858
   D30        1.05378   0.00001  -0.00685  -0.00128  -0.00806   1.04573
   D31       -0.99246   0.00000  -0.00013  -0.00024  -0.00047  -0.99293
   D32        1.11466   0.00000  -0.00076  -0.00018  -0.00106   1.11360
   D33       -3.13714   0.00001  -0.00029  -0.00016  -0.00050  -3.13764
   D34       -3.08331   0.00000  -0.00020  -0.00009  -0.00029  -3.08360
   D35       -0.97619   0.00001  -0.00083  -0.00004  -0.00088  -0.97707
   D36        1.05520   0.00002  -0.00037  -0.00001  -0.00032   1.05487
   D37        1.12664   0.00001  -0.00121  -0.00002  -0.00117   1.12547
   D38       -3.04942   0.00001  -0.00184   0.00003  -0.00177  -3.05119
   D39       -1.01804   0.00002  -0.00138   0.00006  -0.00121  -1.01924
   D40        2.35072  -0.00002  -0.03232   0.00226  -0.03003   2.32068
   D41       -0.78469  -0.00001  -0.02812   0.00212  -0.02595  -0.81063
   D42        0.22669  -0.00001  -0.03159   0.00222  -0.02934   0.19735
   D43       -2.90871  -0.00001  -0.02739   0.00208  -0.02526  -2.93397
   D44       -1.79444  -0.00002  -0.03222   0.00225  -0.03000  -1.82445
   D45        1.35334  -0.00001  -0.02802   0.00211  -0.02592   1.32742
   D46       -3.14087   0.00003   0.00455   0.00023   0.00483  -3.13604
   D47       -0.02780   0.00001   0.00847   0.00012   0.00861  -0.01919
   D48       -0.00467   0.00003   0.00088   0.00035   0.00125  -0.00342
   D49        3.10839   0.00000   0.00479   0.00025   0.00504   3.11343
   D50        3.13768  -0.00003  -0.00356  -0.00013  -0.00374   3.13394
   D51        0.02487   0.00000  -0.00456   0.00030  -0.00428   0.02059
   D52        0.00083  -0.00002  -0.00035  -0.00024  -0.00061   0.00022
   D53       -3.11197   0.00001  -0.00135   0.00019  -0.00116  -3.11313
   D54        0.00688  -0.00002  -0.00110  -0.00034  -0.00145   0.00543
   D55       -3.01318  -0.00003  -0.00650   0.00068  -0.00582  -3.01900
   D56       -3.10882   0.00001  -0.00465  -0.00024  -0.00489  -3.11371
   D57        0.15431  -0.00001  -0.01005   0.00078  -0.00926   0.14505
   D58        0.00350   0.00001  -0.00033   0.00003  -0.00028   0.00322
   D59       -3.14070   0.00002  -0.00156   0.00030  -0.00124   3.14124
   D60        3.11614  -0.00002   0.00068  -0.00040   0.00027   3.11641
   D61       -0.02806  -0.00001  -0.00055  -0.00014  -0.00069  -0.02875
   D62       -0.00630   0.00000   0.00086   0.00018   0.00105  -0.00525
   D63        3.01525  -0.00001   0.00614  -0.00065   0.00551   3.02076
   D64        3.13796  -0.00001   0.00212  -0.00009   0.00203   3.13999
   D65       -0.12367  -0.00002   0.00740  -0.00092   0.00649  -0.11718
   D66        2.17075  -0.00004   0.04343  -0.00544   0.03798   2.20873
   D67        0.08508  -0.00006   0.03737  -0.00371   0.03367   0.11875
   D68       -2.18414   0.00000   0.04153  -0.00558   0.03601  -2.14813
   D69       -0.82732  -0.00004   0.03711  -0.00435   0.03274  -0.79458
   D70       -2.91299  -0.00006   0.03105  -0.00262   0.02844  -2.88456
   D71        1.10097   0.00000   0.03521  -0.00449   0.03077   1.13174
   D72       -1.05077   0.00000   0.00155  -0.00063   0.00088  -1.04989
   D73        3.12453  -0.00001   0.00142  -0.00054   0.00086   3.12539
   D74        1.09547   0.00000   0.00150  -0.00048   0.00096   1.09643
   D75        1.05401   0.00000   0.00183  -0.00062   0.00126   1.05527
   D76       -1.05387   0.00000   0.00171  -0.00053   0.00124  -1.05263
   D77       -3.08293   0.00000   0.00179  -0.00047   0.00134  -3.08159
   D78       -3.14116   0.00000   0.00141  -0.00056   0.00084  -3.14032
   D79        1.03414  -0.00001   0.00128  -0.00047   0.00083   1.03497
   D80       -0.99492   0.00000   0.00136  -0.00042   0.00093  -0.99399
   D81       -1.65073   0.00002   0.00574  -0.00380   0.00197  -1.64876
   D82        1.38980  -0.00002   0.00234  -0.00301  -0.00069   1.38911
   D83        0.46429   0.00001   0.00566  -0.00380   0.00187   0.46616
   D84       -2.77836  -0.00002   0.00226  -0.00301  -0.00079  -2.77915
   D85        2.49311   0.00000   0.00578  -0.00400   0.00182   2.49493
   D86       -0.74955  -0.00003   0.00238  -0.00321  -0.00084  -0.75038
   D87        3.03749  -0.00003  -0.00275   0.00069  -0.00218   3.03530
   D88       -0.12204  -0.00003  -0.00366   0.00109  -0.00258  -0.12461
   D89       -0.01672   0.00000   0.00021   0.00002   0.00015  -0.01657
   D90        3.10694   0.00000  -0.00070   0.00042  -0.00024   3.10670
   D91       -3.05388   0.00001   0.00202  -0.00019   0.00192  -3.05196
   D92        0.09888   0.00006   0.00553  -0.00060   0.00497   0.10385
   D93        0.01002  -0.00001  -0.00059   0.00043  -0.00010   0.00992
   D94       -3.12041   0.00004   0.00293   0.00002   0.00295  -3.11746
   D95        0.01750   0.00000   0.00025  -0.00047  -0.00015   0.01735
   D96       -2.74848   0.00006   0.00667  -0.00067   0.00618  -2.74230
   D97       -3.10765   0.00001   0.00107  -0.00083   0.00021  -3.10744
   D98        0.40955   0.00007   0.00749  -0.00103   0.00653   0.41609
   D99        0.00056   0.00001   0.00077  -0.00074   0.00002   0.00058
   D100       3.12487   0.00001   0.00098  -0.00007   0.00086   3.12573
   D101       3.13099  -0.00004  -0.00275  -0.00034  -0.00304   3.12795
   D102      -0.02788  -0.00003  -0.00254   0.00034  -0.00220  -0.03008
   D103      -0.01087  -0.00001  -0.00062   0.00073   0.00008  -0.01079
   D104       2.75901  -0.00003  -0.00802   0.00133  -0.00681   2.75221
   D105      -3.13489  -0.00001  -0.00083   0.00004  -0.00078  -3.13566
   D106      -0.36500  -0.00004  -0.00823   0.00063  -0.00766  -0.37266
   D107       1.19860   0.00001   0.00555   0.00153   0.00683   1.20543
   D108      -3.10284   0.00000   0.00561   0.00002   0.00553  -3.09731
   D109      -0.68237  -0.00004  -0.00489   0.00256  -0.00231  -0.68468
   D110      -1.50399   0.00005   0.01342   0.00104   0.01431  -1.48968
   D111       0.47775   0.00004   0.01348  -0.00047   0.01300   0.49076
   D112       2.89822   0.00000   0.00298   0.00207   0.00517   2.90339
   D113      -0.81304  -0.00003   0.00471   0.00094   0.00559  -0.80745
   D114       1.87675  -0.00006   0.00417  -0.00738  -0.00321   1.87354
   D115       2.94430  -0.00001  -0.01640  -0.00484  -0.02119   2.92310
   D116       0.18862  -0.00003  -0.01667   0.00208  -0.01458   0.17404
   D117       2.84490   0.00001  -0.00698   0.00686  -0.00019   2.84471
   D118       0.94932   0.00000  -0.00661   0.00823   0.00180   0.95112
   D119      -1.35843   0.00000   0.00168   0.00661   0.00826  -1.35017
   D120      -0.74104   0.00000  -0.00764  -0.00119  -0.00885  -0.74990
   D121      -2.63662  -0.00001  -0.00727   0.00018  -0.00687  -2.64349
   D122       1.33881  -0.00001   0.00102  -0.00144  -0.00040   1.33841
   D123       3.07204  -0.00001   0.00088   0.00034   0.00122   3.07326
   D124       1.02491  -0.00002   0.00067   0.00028   0.00097   1.02588
   D125      -1.10159  -0.00001   0.00018   0.00032   0.00051  -1.10109
   D126      -1.10059   0.00001   0.00108   0.00046   0.00151  -1.09908
   D127       3.13547   0.00000   0.00087   0.00040   0.00126   3.13672
   D128       1.00896   0.00000   0.00038   0.00043   0.00079   1.00976
   D129       0.97816   0.00000   0.00084   0.00053   0.00138   0.97953
   D130      -1.06897  -0.00001   0.00064   0.00048   0.00113  -1.06784
   D131       3.08771   0.00000   0.00015   0.00051   0.00066   3.08837
   D132      -1.13094   0.00002   0.00830  -0.00067   0.00765  -1.12330
   D133       3.08005   0.00001   0.00801  -0.00060   0.00742   3.08746
   D134       0.99256   0.00003   0.00857  -0.00066   0.00792   1.00048
   D135       1.00037  -0.00001   0.00745  -0.00073   0.00673   1.00710
   D136      -1.07183  -0.00002   0.00716  -0.00066   0.00650  -1.06533
   D137       3.12387   0.00000   0.00772  -0.00072   0.00701   3.13088
   D138       3.01468  -0.00003   0.00746  -0.00086   0.00659   3.02127
   D139       0.94248  -0.00004   0.00716  -0.00080   0.00636   0.94884
   D140      -1.14500  -0.00002   0.00772  -0.00085   0.00687  -1.13813
   D141       1.24334  -0.00001   0.00963  -0.00132   0.00831   1.25164
   D142      -1.82942  -0.00003   0.00771  -0.00117   0.00655  -1.82286
   D143      -2.92147  -0.00002   0.00961  -0.00145   0.00817  -2.91330
   D144       0.28896  -0.00003   0.00770  -0.00130   0.00642   0.29538
   D145      -0.85237   0.00000   0.00968  -0.00127   0.00841  -0.84396
   D146       2.35806  -0.00001   0.00777  -0.00112   0.00666   2.36472
   D147      -2.90174  -0.00009   0.00489  -0.00095   0.00400  -2.89775
   D148       0.16834  -0.00007   0.00687  -0.00108   0.00582   0.17417
   D149       2.83514  -0.00003   0.00434  -0.00076   0.00358   2.83872
   D150      -0.06091   0.00000   0.00111  -0.00119  -0.00009  -0.06099
   D151      -0.23490  -0.00004   0.00236  -0.00063   0.00173  -0.23317
   D152      -3.13095  -0.00002  -0.00087  -0.00106  -0.00193  -3.13288
   D153       1.73153  -0.00011  -0.00189   0.00054  -0.00113   1.73040
   D154      -2.73474  -0.00007  -0.00172  -0.00006  -0.00185  -2.73659
   D155      -0.37428  -0.00007  -0.00467   0.00080  -0.00400  -0.37828
         Item               Value     Threshold  Converged?
 Maximum Force            0.000362     0.000450     YES
 RMS     Force            0.000048     0.000300     YES
 Maximum Displacement     0.172738     0.001800     NO 
 RMS     Displacement     0.024611     0.001200     NO 
 Predicted change in Energy=-5.241359D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.157243    0.771649    1.004130
      2          6           0       -4.584534    1.433513   -0.325916
      3          6           0       -4.714392    0.443644   -1.520257
      4          6           0       -3.419062   -0.295260   -1.805891
      5          8           0       -2.450465    0.429867   -2.373616
      6          8           0       -3.261380   -1.512050   -1.488014
      7          6           0       -1.284048    5.028361    1.775485
      8          6           0       -0.832878    4.570262    0.369382
      9          6           0       -0.262867    3.181345    0.369903
     10          6           0       -0.481556    2.083463   -0.445087
     11          7           0        0.676901    2.750755    1.319851
     12          6           0        0.996242    1.445067    1.067436
     13          7           0        0.311607    1.010846   -0.002471
     14          6           0        6.029251    1.208766    1.205877
     15          6           0        5.959432   -0.235324    0.631433
     16          6           0        4.735105   -0.459395   -0.212167
     17          6           0        3.485777   -0.979641    0.088054
     18          7           0        4.631020   -0.029162   -1.544370
     19          6           0        3.363038   -0.278048   -1.998776
     20          7           0        2.638014   -0.849104   -1.024357
     21          1           0       -4.826383   -0.057646    1.267659
     22          1           0       -4.181093    1.500789    1.824383
     23          1           0       -3.136652    0.375508    0.933790
     24          1           0       -5.560211    1.920918   -0.195657
     25          1           0       -3.868866    2.222512   -0.594881
     26          1           0       -5.485917   -0.302831   -1.304562
     27          1           0       -5.003742    1.003805   -2.417396
     28          1           0       -2.018553    4.335518    2.202884
     29          1           0       -1.746388    6.020310    1.721015
     30          1           0       -0.440214    5.109440    2.475128
     31          1           0       -1.683834    4.590518   -0.319936
     32          1           0       -0.095250    5.282255   -0.028887
     33          1           0       -1.150660    1.979369   -1.285782
     34          1           0        1.036741    3.310738    2.082102
     35          1           0        1.697133    0.870253    1.649541
     36          1           0        6.055420    1.960177    0.406644
     37          1           0        5.161474    1.417408    1.843146
     38          1           0        6.934380    1.330342    1.811713
     39          1           0        5.951714   -0.954665    1.457911
     40          1           0        6.866679   -0.443119    0.047696
     41          1           0        3.150729   -1.442737    1.002445
     42          1           0        5.378356    0.386665   -2.087164
     43          1           0        3.009539   -0.031844   -2.987418
     44          8           0       -0.324906   -0.706532   -2.653137
     45          1           0       -0.209172   -1.291108   -3.421212
     46          1           0       -1.478115   -0.122100   -2.582790
     47          6           0       -2.350811   -1.727687    3.232885
     48          1           0       -2.462734   -1.184001    2.290137
     49          1           0       -3.180693   -2.443081    3.313048
     50          1           0       -2.459474   -1.005203    4.051103
     51          6           0       -0.983303   -2.442785    3.328089
     52          1           0       -0.879067   -2.917684    4.312241
     53          1           0       -0.173263   -1.706024    3.240155
     54          6           0       -0.767871   -3.546148    2.246581
     55          1           0       -1.492063   -4.357017    2.392502
     56          1           0        0.239605   -3.965534    2.344811
     57          6           0       -0.915623   -2.949407    0.860239
     58          8           0        0.011371   -2.165055    0.420342
     59          7           0       -2.036316   -3.192521    0.171025
     60          1           0       -2.333404   -2.628091   -0.651574
     61          1           0       -2.735049   -3.810698    0.566482
     62         30           0        0.562852   -0.822431   -0.942334
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1726024      0.1079843      0.0920045
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2961.4085630442 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19705 LenP2D=   74125.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.66D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000153   -0.000601    0.000469 Ang=  -0.09 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48718306     A.U. after   10 cycles
            NFock= 10  Conv=0.71D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19705 LenP2D=   74125.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000013897   -0.000006447    0.000034684
      3        6          -0.000016990   -0.000006340   -0.000049938
      4        6          -0.000091549   -0.000005570    0.000045171
      5        8           0.000157054    0.000079409   -0.000140981
      6        8          -0.000014813   -0.000018111    0.000027252
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000000699   -0.000004939   -0.000003169
      9        6          -0.000067004   -0.000012170   -0.000173349
     10        6           0.000041736    0.000022599    0.000022970
     11        7           0.000072640   -0.000030524    0.000045462
     12        6          -0.000086454    0.000019365    0.000017898
     13        7           0.000113119   -0.000112259    0.000032385
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000020469    0.000073477    0.000006312
     16        6           0.000007210   -0.000101786    0.000043566
     17        6           0.000046245    0.000075691   -0.000037423
     18        7          -0.000023681    0.000121699   -0.000001869
     19        6           0.000004686   -0.000026520   -0.000015704
     20        7          -0.000024984   -0.000073642   -0.000002808
     21        1           0.000017800    0.000018920   -0.000011059
     22        1          -0.000002290    0.000013552    0.000001972
     23        1          -0.000010641    0.000005833   -0.000000068
     24        1          -0.000004992   -0.000003166    0.000003291
     25        1          -0.000002717   -0.000009814    0.000006517
     26        1          -0.000007265    0.000008699   -0.000001179
     27        1           0.000005454   -0.000004624    0.000011811
     28        1           0.000040535    0.000013347   -0.000014784
     29        1           0.000012529   -0.000039760    0.000016336
     30        1          -0.000012388    0.000009731   -0.000017374
     31        1           0.000022077    0.000004605    0.000015356
     32        1           0.000002651    0.000003445    0.000013785
     33        1          -0.000029032   -0.000007111    0.000057418
     34        1          -0.000013874    0.000013881   -0.000004801
     35        1          -0.000035781    0.000015693   -0.000010273
     36        1          -0.000001773    0.000005536   -0.000006839
     37        1          -0.000009053    0.000003383    0.000004601
     38        1          -0.000009042    0.000004751   -0.000002379
     39        1           0.000008436    0.000007148    0.000002365
     40        1           0.000001814    0.000001397   -0.000000259
     41        1           0.000003358   -0.000051518   -0.000013950
     42        1           0.000022799   -0.000039896   -0.000000966
     43        1          -0.000004657   -0.000008762   -0.000003747
     44        8          -0.000036429   -0.000007073   -0.000033179
     45        1          -0.000014432   -0.000011470   -0.000052116
     46        1           0.000007381   -0.000024275    0.000145170
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000008301   -0.000006570    0.000032078
     49        1           0.000021284    0.000009187    0.000006668
     50        1          -0.000008531   -0.000022034   -0.000019368
     51        6          -0.000037640    0.000023258   -0.000018612
     52        1          -0.000009172    0.000008030   -0.000035203
     53        1          -0.000030219   -0.000021224   -0.000006532
     54        6           0.000014586   -0.000016892    0.000020794
     55        1           0.000027825    0.000040084   -0.000007497
     56        1          -0.000013077    0.000016486   -0.000015397
     57        6          -0.000188586   -0.000163021    0.000059555
     58        8           0.000198177    0.000234910   -0.000009977
     59        7          -0.000076851   -0.000074820   -0.000074449
     60        1           0.000000834   -0.000050718    0.000051595
     61        1           0.000020665    0.000027437   -0.000007648
     62       30          -0.000002053    0.000075142    0.000018363
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000234910 RMS     0.000048904

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000287324 RMS     0.000032565
 Search for a local minimum.
 Step number  96 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   80   81   82   83   84
                                                     85   86   87   88   89
                                                     90   91   92   93   94
                                                     95   96
 DE= -2.68D-08 DEPred=-5.24D-07 R= 5.11D-02
 Trust test= 5.11D-02 RLast= 1.27D-01 DXMaxT set to 5.64D-01
 ITU= -1  0  1  1  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0  0 -1  0  0  0  0  0  0 -1  1  1  1  1  1  1  1  1  1
 ITU=  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1
 ITU=  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00023   0.00050   0.00156   0.00234   0.00247
     Eigenvalues ---    0.00265   0.00271   0.00301   0.00349   0.00359
     Eigenvalues ---    0.00537   0.00678   0.00788   0.00997   0.01146
     Eigenvalues ---    0.01334   0.01544   0.01676   0.01861   0.02156
     Eigenvalues ---    0.02201   0.02290   0.02350   0.02396   0.02487
     Eigenvalues ---    0.02629   0.02683   0.02794   0.02859   0.03210
     Eigenvalues ---    0.03295   0.03395   0.03568   0.03680   0.03735
     Eigenvalues ---    0.03866   0.04048   0.04191   0.04322   0.04519
     Eigenvalues ---    0.04615   0.04725   0.04893   0.05104   0.05264
     Eigenvalues ---    0.05336   0.05350   0.05379   0.05458   0.05461
     Eigenvalues ---    0.05516   0.05558   0.05578   0.05606   0.05632
     Eigenvalues ---    0.05757   0.06631   0.07634   0.07933   0.08518
     Eigenvalues ---    0.08682   0.08739   0.08912   0.09198   0.09463
     Eigenvalues ---    0.09594   0.10149   0.11700   0.11811   0.12431
     Eigenvalues ---    0.12468   0.12892   0.12933   0.13146   0.13674
     Eigenvalues ---    0.13899   0.14797   0.15360   0.15589   0.15755
     Eigenvalues ---    0.15886   0.15909   0.15963   0.15980   0.15993
     Eigenvalues ---    0.16006   0.16012   0.16020   0.16040   0.16049
     Eigenvalues ---    0.16075   0.16092   0.16139   0.16174   0.16496
     Eigenvalues ---    0.16586   0.17110   0.17407   0.18346   0.19209
     Eigenvalues ---    0.19611   0.21082   0.21518   0.21723   0.22601
     Eigenvalues ---    0.22800   0.22932   0.23134   0.23726   0.23917
     Eigenvalues ---    0.24179   0.24692   0.25085   0.25759   0.26789
     Eigenvalues ---    0.27893   0.28465   0.29201   0.29510   0.29577
     Eigenvalues ---    0.30371   0.30956   0.32321   0.32564   0.33664
     Eigenvalues ---    0.34147   0.35896   0.36780   0.36880   0.36980
     Eigenvalues ---    0.37036   0.37105   0.37152   0.37201   0.37218
     Eigenvalues ---    0.37219   0.37223   0.37230   0.37238   0.37240
     Eigenvalues ---    0.37248   0.37252   0.37257   0.37262   0.37275
     Eigenvalues ---    0.37278   0.37311   0.37352   0.37417   0.37637
     Eigenvalues ---    0.37689   0.37841   0.38483   0.39789   0.42668
     Eigenvalues ---    0.43240   0.43817   0.45971   0.47325   0.47524
     Eigenvalues ---    0.47712   0.47814   0.49109   0.50718   0.51110
     Eigenvalues ---    0.56871   0.57719   0.59695   0.60021   0.61155
     Eigenvalues ---    0.66597   0.67657   0.96937   3.040591000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    96   95   94   93   92
 RFO step:  Lambda=-5.50776845D-07.
 DidBck=T Rises=F RFO-DIIS coefs:    0.76748    4.46179   -9.06847    3.98673    0.85247
 Iteration  1 RMS(Cart)=  0.01074432 RMS(Int)=  0.00007709
 Iteration  2 RMS(Cart)=  0.00006918 RMS(Int)=  0.00006835
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00006835
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438   0.00001   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00003   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00000   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383   0.00005   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117  -0.00006   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691  -0.00005   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00002   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00004   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00000   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908  -0.00006   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324  -0.00001   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00000   0.00000   0.00000   0.00000   6.28752
    R1        2.92124  -0.00001   0.00006  -0.00004  -0.00005   2.92119
    R2        2.07434  -0.00003  -0.00007   0.00003   0.00000   2.07433
    R3        2.07443   0.00001  -0.00001   0.00002   0.00001   2.07444
    R4        2.07309  -0.00001   0.00006  -0.00006   0.00000   2.07310
    R5        2.94164   0.00002  -0.00006   0.00001  -0.00005   2.94158
    R6        2.07567   0.00000   0.00001   0.00000   0.00001   2.07568
    R7        2.07616  -0.00001   0.00001   0.00000   0.00001   2.07616
    R8        2.86930   0.00001   0.00011  -0.00002   0.00010   2.86940
    R9        2.06923   0.00000  -0.00002   0.00002   0.00000   2.06923
   R10        2.07213  -0.00001   0.00006  -0.00002   0.00004   2.07217
   R11        2.52567   0.00012   0.00001   0.00004  -0.00002   2.52565
   R12        2.39518   0.00003   0.00021  -0.00009   0.00010   2.39528
   R13        2.14955  -0.00003   0.00211  -0.00065   0.00144   2.15099
   R14        6.84019   0.00002  -0.00778   0.00364  -0.00411   6.83609
   R15        2.92177   0.00005   0.00042  -0.00006   0.00025   2.92203
   R16        2.07199  -0.00004   0.00000  -0.00003  -0.00005   2.07194
   R17        2.07069  -0.00004  -0.00014   0.00005   0.00007   2.07076
   R18        2.07709  -0.00002   0.00002  -0.00004  -0.00009   2.07700
   R19        2.83711   0.00003  -0.00002  -0.00001  -0.00018   2.83693
   R20        2.06983  -0.00003  -0.00003   0.00000  -0.00004   2.06979
   R21        2.07840   0.00000   0.00002  -0.00002   0.00000   2.07839
   R22        2.61669  -0.00003  -0.00004  -0.00003  -0.00005   2.61664
   R23        2.65301   0.00005   0.00016  -0.00002   0.00008   2.65309
   R24        2.65607   0.00003   0.00022  -0.00002   0.00017   2.65624
   R25        2.03995  -0.00003   0.00014  -0.00003   0.00011   2.04005
   R26        2.58451  -0.00001   0.00003  -0.00005  -0.00016   2.58435
   R27        1.91235   0.00000   0.00003  -0.00001   0.00002   1.91237
   R28        2.53672  -0.00002   0.00011  -0.00004   0.00004   2.53676
   R29        2.03574  -0.00003  -0.00003   0.00002  -0.00001   2.03573
   R30        3.92198  -0.00002  -0.00026  -0.00021  -0.00059   3.92139
   R31        2.93988  -0.00002  -0.00012   0.00004   0.00005   2.93993
   R32        2.07360   0.00001   0.00005  -0.00003  -0.00004   2.07357
   R33        2.07240   0.00001   0.00010  -0.00003   0.00001   2.07241
   R34        2.07102  -0.00001  -0.00004   0.00000   0.00001   2.07103
   R35        2.84141   0.00000   0.00007  -0.00002   0.00000   2.84141
   R36        2.07059   0.00000  -0.00002   0.00002  -0.00001   2.07058
   R37        2.07614   0.00000  -0.00001  -0.00001  -0.00002   2.07612
   R38        2.61958  -0.00002   0.00003   0.00000   0.00003   2.61961
   R39        2.65283   0.00003  -0.00001   0.00001  -0.00001   2.65282
   R40        2.65451   0.00000   0.00008   0.00002   0.00007   2.65458
   R41        2.03777   0.00001   0.00002   0.00001   0.00003   2.03780
   R42        2.58845   0.00002   0.00010  -0.00006   0.00002   2.58847
   R43        1.91418   0.00001   0.00001   0.00000   0.00002   1.91420
   R44        2.53622   0.00001   0.00001   0.00003   0.00002   2.53624
   R45        2.03792   0.00000  -0.00001   0.00001   0.00001   2.03793
   R46        3.92488   0.00002   0.00047  -0.00016   0.00024   3.92511
   R47        1.83709   0.00003   0.00007  -0.00004  -0.00001   1.83708
   R48        2.44674  -0.00005  -0.00308   0.00044  -0.00265   2.44409
   R49        3.64888   0.00002   0.00014  -0.00004   0.00013   3.64901
   R50        2.06741  -0.00003   0.00000  -0.00003  -0.00002   2.06739
   R51        2.07605  -0.00002   0.00021  -0.00020   0.00000   2.07605
   R52        2.07291  -0.00003   0.00007  -0.00006  -0.00003   2.07288
   R53        2.92175  -0.00007  -0.00012  -0.00003  -0.00007   2.92169
   R54        2.07435  -0.00004   0.00008  -0.00010  -0.00002   2.07434
   R55        2.07588  -0.00004   0.00018  -0.00016   0.00001   2.07589
   R56        2.94790  -0.00002   0.00007  -0.00011   0.00001   2.94791
   R57        2.07290  -0.00005  -0.00001   0.00000  -0.00001   2.07289
   R58        2.07056  -0.00002   0.00002  -0.00004  -0.00001   2.07055
   R59        2.86583  -0.00005   0.00001   0.00001   0.00002   2.86586
   R60        2.44063   0.00029  -0.00002   0.00010   0.00009   2.44072
   R61        2.52833   0.00008   0.00016  -0.00016   0.00000   2.52834
   R62        3.76224  -0.00002  -0.00058   0.00031  -0.00026   3.76199
   R63        1.96705  -0.00007   0.00016  -0.00009   0.00007   1.96712
   R64        1.91484  -0.00003  -0.00001   0.00003   0.00002   1.91486
    A1        1.94070  -0.00001  -0.00008  -0.00002  -0.00009   1.94062
    A2        1.93105  -0.00001   0.00004   0.00002   0.00007   1.93113
    A3        1.93541   0.00000   0.00007  -0.00007   0.00002   1.93543
    A4        1.88513   0.00001   0.00000   0.00003   0.00001   1.88514
    A5        1.88567   0.00000   0.00010  -0.00007   0.00001   1.88568
    A6        1.88386   0.00000  -0.00013   0.00011  -0.00003   1.88383
    A7        1.99428   0.00002  -0.00011   0.00002  -0.00006   1.99422
    A8        1.91079  -0.00001  -0.00005   0.00003  -0.00001   1.91078
    A9        1.91565  -0.00001   0.00005  -0.00003   0.00000   1.91565
   A10        1.87451  -0.00001   0.00013  -0.00002   0.00010   1.87461
   A11        1.89988   0.00000   0.00003  -0.00002   0.00000   1.89988
   A12        1.86396   0.00001  -0.00004   0.00001  -0.00002   1.86394
   A13        1.96343  -0.00002   0.00013  -0.00021  -0.00007   1.96335
   A14        1.91893  -0.00001   0.00022  -0.00005   0.00019   1.91912
   A15        1.90171   0.00002  -0.00002   0.00004  -0.00001   1.90170
   A16        1.88220   0.00002  -0.00007   0.00009   0.00001   1.88221
   A17        1.89632   0.00000  -0.00010   0.00008  -0.00002   1.89630
   A18        1.90022   0.00000  -0.00017   0.00006  -0.00010   1.90012
   A19        2.01988   0.00003   0.00017  -0.00022  -0.00009   2.01978
   A20        2.12485  -0.00001  -0.00019   0.00010  -0.00002   2.12483
   A21        2.13794  -0.00002   0.00001   0.00012   0.00011   2.13805
   A22        2.02010   0.00000   0.00020   0.00032   0.00057   2.02067
   A23        1.48304  -0.00001   0.00081  -0.00072   0.00009   1.48313
   A24        1.94202  -0.00001  -0.00029   0.00005  -0.00019   1.94183
   A25        1.92424   0.00002   0.00010  -0.00001   0.00004   1.92428
   A26        1.95704   0.00000  -0.00013   0.00001  -0.00004   1.95700
   A27        1.88468   0.00000   0.00024  -0.00009   0.00006   1.88474
   A28        1.88891   0.00000  -0.00034   0.00012  -0.00016   1.88875
   A29        1.86376  -0.00001   0.00045  -0.00008   0.00031   1.86407
   A30        1.96554   0.00003  -0.00019   0.00005  -0.00048   1.96507
   A31        1.91788   0.00000  -0.00019   0.00004  -0.00002   1.91786
   A32        1.91051  -0.00002   0.00011  -0.00001   0.00019   1.91070
   A33        1.88841  -0.00001  -0.00007   0.00004   0.00006   1.88846
   A34        1.92238   0.00000   0.00020  -0.00007   0.00023   1.92261
   A35        1.85583   0.00001   0.00015  -0.00006   0.00005   1.85588
   A36        2.30951   0.00010   0.00012   0.00002   0.00030   2.30981
   A37        2.13901  -0.00006  -0.00010  -0.00002  -0.00035   2.13866
   A38        1.83464  -0.00003  -0.00004   0.00000   0.00004   1.83468
   A39        1.90773   0.00004   0.00008  -0.00003  -0.00007   1.90767
   A40        2.25585  -0.00002   0.00007  -0.00011   0.00003   2.25589
   A41        2.11933  -0.00002  -0.00013   0.00013   0.00007   2.11940
   A42        1.90099   0.00000   0.00002   0.00002   0.00001   1.90100
   A43        2.18704  -0.00002   0.00012  -0.00006   0.00007   2.18711
   A44        2.19478   0.00002  -0.00011   0.00003  -0.00007   2.19471
   A45        1.91434   0.00002   0.00004  -0.00002   0.00004   1.91438
   A46        2.16711  -0.00001   0.00010   0.00010   0.00019   2.16730
   A47        2.20173  -0.00001  -0.00015  -0.00007  -0.00023   2.20150
   A48        1.86706  -0.00004  -0.00010   0.00004  -0.00002   1.86704
   A49        2.21406  -0.00005  -0.00028  -0.00029  -0.00023   2.21383
   A50        2.19559   0.00009   0.00061   0.00019   0.00046   2.19604
   A51        1.94741   0.00000   0.00001  -0.00005  -0.00005   1.94735
   A52        1.93441   0.00000  -0.00002  -0.00007  -0.00009   1.93432
   A53        1.92214   0.00001   0.00011   0.00000   0.00004   1.92218
   A54        1.88792   0.00000   0.00006   0.00002   0.00016   1.88808
   A55        1.88281   0.00000   0.00002   0.00006   0.00009   1.88290
   A56        1.88723   0.00000  -0.00019   0.00004  -0.00013   1.88710
   A57        1.96280  -0.00002  -0.00006   0.00000  -0.00023   1.96256
   A58        1.90837   0.00000  -0.00007   0.00002   0.00000   1.90837
   A59        1.91208   0.00000  -0.00004   0.00001   0.00003   1.91211
   A60        1.89613   0.00001   0.00009   0.00009   0.00022   1.89635
   A61        1.92423   0.00000   0.00004  -0.00007   0.00003   1.92425
   A62        1.85711   0.00000   0.00004  -0.00005  -0.00003   1.85708
   A63        2.30267   0.00003  -0.00012   0.00004  -0.00006   2.30261
   A64        2.14973  -0.00002   0.00004  -0.00002  -0.00002   2.14971
   A65        1.82732  -0.00001  -0.00003   0.00000   0.00001   1.82733
   A66        1.91509   0.00002   0.00010  -0.00004   0.00000   1.91509
   A67        2.24572   0.00000   0.00013  -0.00003   0.00013   2.24585
   A68        2.12223  -0.00002  -0.00023   0.00007  -0.00013   2.12210
   A69        1.90474   0.00000  -0.00004   0.00005   0.00000   1.90474
   A70        2.18907  -0.00001  -0.00003  -0.00004  -0.00006   2.18901
   A71        2.18928   0.00002   0.00004  -0.00001   0.00005   2.18932
   A72        1.91403   0.00000   0.00010  -0.00005   0.00002   1.91404
   A73        2.17254   0.00001  -0.00010   0.00003  -0.00005   2.17249
   A74        2.19649  -0.00001   0.00000   0.00003   0.00004   2.19653
   A75        1.86343   0.00000  -0.00014   0.00005  -0.00003   1.86340
   A76        2.18085   0.00003  -0.00150   0.00000  -0.00156   2.17929
   A77        2.16875  -0.00004   0.00044   0.00007   0.00051   2.16927
   A78        2.00467   0.00002  -0.00056   0.00020  -0.00039   2.00429
   A79        2.22584   0.00004   0.00085   0.00015   0.00090   2.22674
   A80        1.96975  -0.00004  -0.00006  -0.00001   0.00007   1.96982
   A81        1.06369   0.00001   0.00451  -0.00133   0.00318   1.06687
   A82        3.00285   0.00008   0.00012   0.00036   0.00052   3.00337
   A83        1.88516   0.00001  -0.00002   0.00002   0.00000   1.88517
   A84        1.88107   0.00000  -0.00006   0.00000  -0.00004   1.88103
   A85        1.95346  -0.00001   0.00013   0.00003   0.00013   1.95359
   A86        1.87511  -0.00001  -0.00012   0.00005  -0.00003   1.87508
   A87        1.94170  -0.00001  -0.00008  -0.00005  -0.00015   1.94156
   A88        1.92443   0.00002   0.00014  -0.00006   0.00007   1.92450
   A89        1.91696  -0.00001  -0.00020  -0.00001  -0.00023   1.91673
   A90        1.91461  -0.00002   0.00016   0.00011   0.00026   1.91487
   A91        1.98951   0.00004  -0.00002  -0.00005  -0.00001   1.98951
   A92        1.86702   0.00001   0.00007  -0.00001   0.00007   1.86709
   A93        1.87807  -0.00002  -0.00008  -0.00002  -0.00012   1.87795
   A94        1.89341  -0.00001   0.00007  -0.00002   0.00003   1.89345
   A95        1.91713   0.00002  -0.00006  -0.00001  -0.00009   1.91703
   A96        1.91299   0.00000   0.00009  -0.00005   0.00004   1.91303
   A97        1.91984  -0.00003   0.00018  -0.00008   0.00013   1.91997
   A98        1.88828   0.00000   0.00010   0.00000   0.00010   1.88838
   A99        1.92640   0.00000  -0.00001   0.00015   0.00014   1.92655
   A100       1.89880   0.00001  -0.00030   0.00000  -0.00032   1.89848
   A101       2.07191  -0.00011  -0.00013   0.00011   0.00000   2.07192
   A102       2.07261  -0.00003  -0.00002   0.00006   0.00003   2.07264
   A103       2.13661   0.00014   0.00019  -0.00018   0.00001   2.13662
   A104       2.57086   0.00012   0.00193   0.00044   0.00231   2.57316
   A105       2.15032   0.00002   0.00081  -0.00028   0.00054   2.15087
   A106       2.07992  -0.00001  -0.00020   0.00007  -0.00012   2.07981
   A107       2.02908  -0.00001  -0.00041   0.00018  -0.00022   2.02886
   A108       1.72155   0.00000  -0.00068   0.00066  -0.00037   1.72118
   A109       1.86770   0.00000  -0.00051   0.00014  -0.00010   1.86759
   A110       1.82576  -0.00002   0.00541  -0.00088   0.00436   1.83012
   A111       2.00992  -0.00002   0.00316  -0.00055   0.00262   2.01254
   A112       1.87039   0.00002  -0.00180   0.00066  -0.00098   1.86941
   A113       2.11713   0.00001  -0.00435   0.00002  -0.00438   2.11275
    D1       -0.94826   0.00000  -0.00057  -0.00016  -0.00074  -0.94899
    D2        1.15471   0.00000  -0.00052  -0.00014  -0.00065   1.15406
    D3       -3.08781   0.00000  -0.00056  -0.00013  -0.00069  -3.08850
    D4       -3.04314   0.00000  -0.00055  -0.00020  -0.00074  -3.04388
    D5       -0.94017   0.00000  -0.00049  -0.00019  -0.00066  -0.94083
    D6        1.10049   0.00000  -0.00054  -0.00017  -0.00070   1.09980
    D7        1.15023   0.00000  -0.00045  -0.00031  -0.00077   1.14946
    D8       -3.02999   0.00000  -0.00039  -0.00029  -0.00069  -3.03068
    D9       -0.98933   0.00000  -0.00044  -0.00027  -0.00073  -0.99005
   D10       -1.02179   0.00000   0.00029   0.00036   0.00067  -1.02112
   D11        1.07618   0.00000   0.00043   0.00031   0.00076   1.07694
   D12       -3.12577   0.00000   0.00035   0.00038   0.00074  -3.12502
   D13        3.13834   0.00000   0.00033   0.00032   0.00065   3.13899
   D14       -1.04687   0.00000   0.00047   0.00026   0.00074  -1.04613
   D15        1.03437   0.00000   0.00039   0.00033   0.00072   1.03509
   D16        1.12633   0.00000   0.00030   0.00032   0.00062   1.12695
   D17       -3.05889   0.00000   0.00044   0.00027   0.00072  -3.05817
   D18       -0.97765   0.00000   0.00036   0.00034   0.00070  -0.97696
   D19       -1.27117  -0.00003   0.00569  -0.00205   0.00369  -1.26748
   D20        1.83656  -0.00002   0.00574  -0.00216   0.00363   1.84018
   D21        2.89296  -0.00001   0.00539  -0.00191   0.00350   2.89645
   D22       -0.28250   0.00000   0.00544  -0.00202   0.00343  -0.27907
   D23        0.83590  -0.00002   0.00568  -0.00208   0.00362   0.83952
   D24       -2.33955  -0.00001   0.00573  -0.00219   0.00356  -2.33600
   D25        3.13630  -0.00002   0.00176  -0.00050   0.00125   3.13755
   D26        0.02885  -0.00003   0.00172  -0.00039   0.00131   0.03016
   D27        2.98109  -0.00003  -0.00141   0.00029  -0.00118   2.97991
   D28       -0.19668  -0.00002  -0.00136   0.00016  -0.00125  -0.19792
   D29       -1.51858  -0.00002  -0.00252   0.00055  -0.00195  -1.52053
   D30        1.04573   0.00002  -0.00351   0.00132  -0.00212   1.04361
   D31       -0.99293   0.00001  -0.00075   0.00002  -0.00084  -0.99377
   D32        1.11360   0.00001  -0.00111   0.00013  -0.00110   1.11250
   D33       -3.13764   0.00001  -0.00097   0.00008  -0.00094  -3.13858
   D34       -3.08360   0.00000  -0.00093   0.00011  -0.00081  -3.08441
   D35       -0.97707   0.00001  -0.00128   0.00022  -0.00107  -0.97815
   D36        1.05487   0.00000  -0.00114   0.00017  -0.00091   1.05396
   D37        1.12547   0.00000  -0.00148   0.00021  -0.00121   1.12426
   D38       -3.05119   0.00001  -0.00183   0.00032  -0.00147  -3.05266
   D39       -1.01924   0.00000  -0.00169   0.00027  -0.00131  -1.02055
   D40        2.32068   0.00000  -0.01489   0.00208  -0.01278   2.30791
   D41       -0.81063   0.00001  -0.01296   0.00171  -0.01119  -0.82182
   D42        0.19735  -0.00001  -0.01447   0.00196  -0.01248   0.18486
   D43       -2.93397   0.00000  -0.01254   0.00160  -0.01089  -2.94486
   D44       -1.82445  -0.00001  -0.01473   0.00205  -0.01270  -1.83715
   D45        1.32742   0.00000  -0.01280   0.00169  -0.01111   1.31631
   D46       -3.13604   0.00000   0.00179   0.00005   0.00189  -3.13415
   D47       -0.01919  -0.00001   0.00370  -0.00045   0.00327  -0.01592
   D48       -0.00342  -0.00002   0.00010   0.00037   0.00049  -0.00293
   D49        3.11343  -0.00002   0.00201  -0.00013   0.00188   3.11531
   D50        3.13394  -0.00001  -0.00124  -0.00030  -0.00159   3.13235
   D51        0.02059   0.00000  -0.00224   0.00033  -0.00193   0.01866
   D52        0.00022   0.00000   0.00023  -0.00058  -0.00037  -0.00015
   D53       -3.11313   0.00001  -0.00077   0.00005  -0.00071  -3.11384
   D54        0.00543   0.00003  -0.00040  -0.00003  -0.00044   0.00499
   D55       -3.01900   0.00001  -0.00291   0.00052  -0.00239  -3.02139
   D56       -3.11371   0.00004  -0.00213   0.00043  -0.00170  -3.11541
   D57        0.14505   0.00002  -0.00465   0.00098  -0.00365   0.14140
   D58        0.00322   0.00002  -0.00049   0.00059   0.00011   0.00333
   D59        3.14124   0.00001  -0.00102   0.00052  -0.00047   3.14077
   D60        3.11641   0.00001   0.00052  -0.00005   0.00046   3.11687
   D61       -0.02875   0.00000  -0.00001  -0.00012  -0.00013  -0.02888
   D62       -0.00525  -0.00003   0.00054  -0.00035   0.00019  -0.00506
   D63        3.02076  -0.00002   0.00296  -0.00093   0.00206   3.02282
   D64        3.13999  -0.00002   0.00108  -0.00028   0.00079   3.14079
   D65       -0.11718  -0.00001   0.00350  -0.00086   0.00266  -0.11452
   D66        2.20873  -0.00002   0.02101  -0.00422   0.01677   2.22550
   D67        0.11875   0.00001   0.01801  -0.00395   0.01408   0.13283
   D68       -2.14813   0.00000   0.02020  -0.00353   0.01673  -2.13140
   D69       -0.79458  -0.00003   0.01810  -0.00356   0.01451  -0.78007
   D70       -2.88456  -0.00001   0.01509  -0.00329   0.01182  -2.87274
   D71        1.13174  -0.00001   0.01728  -0.00286   0.01447   1.14622
   D72       -1.04989   0.00000   0.00074   0.00026   0.00096  -1.04893
   D73        3.12539   0.00000   0.00071   0.00014   0.00083   3.12622
   D74        1.09643   0.00000   0.00073   0.00019   0.00085   1.09729
   D75        1.05527   0.00000   0.00081   0.00021   0.00106   1.05633
   D76       -1.05263   0.00000   0.00078   0.00009   0.00093  -1.05170
   D77       -3.08159   0.00000   0.00080   0.00013   0.00095  -3.08064
   D78       -3.14032   0.00000   0.00064   0.00022   0.00086  -3.13946
   D79        1.03497   0.00000   0.00061   0.00010   0.00073   1.03570
   D80       -0.99399   0.00000   0.00063   0.00015   0.00075  -0.99324
   D81       -1.64876   0.00001   0.00290   0.00166   0.00459  -1.64417
   D82        1.38911  -0.00001   0.00156   0.00189   0.00343   1.39254
   D83        0.46616   0.00001   0.00284   0.00174   0.00459   0.47075
   D84       -2.77915  -0.00002   0.00150   0.00197   0.00343  -2.77572
   D85        2.49493   0.00002   0.00296   0.00170   0.00470   2.49963
   D86       -0.75038  -0.00001   0.00162   0.00192   0.00354  -0.74685
   D87        3.03530  -0.00004  -0.00113   0.00025  -0.00101   3.03429
   D88       -0.12461  -0.00002  -0.00154   0.00014  -0.00140  -0.12601
   D89       -0.01657  -0.00002   0.00002   0.00005  -0.00001  -0.01658
   D90        3.10670   0.00000  -0.00038  -0.00005  -0.00039   3.10630
   D91       -3.05196   0.00002   0.00057   0.00012   0.00080  -3.05116
   D92        0.10385   0.00003   0.00176  -0.00014   0.00166   0.10550
   D93        0.00992   0.00000  -0.00046   0.00030  -0.00009   0.00982
   D94       -3.11746   0.00002   0.00072   0.00003   0.00076  -3.11670
   D95        0.01735   0.00003   0.00042  -0.00039   0.00011   0.01746
   D96       -2.74230   0.00007   0.00322  -0.00072   0.00269  -2.73961
   D97       -3.10744   0.00001   0.00079  -0.00029   0.00046  -3.10698
   D98        0.41609   0.00005   0.00359  -0.00062   0.00304   0.41913
   D99        0.00058   0.00002   0.00075  -0.00056   0.00017   0.00075
   D100       3.12573   0.00000   0.00060  -0.00011   0.00043   3.12615
   D101       3.12795   0.00000  -0.00044  -0.00030  -0.00069   3.12727
   D102      -0.03008  -0.00002  -0.00058   0.00015  -0.00043  -0.03051
   D103      -0.01079  -0.00003  -0.00071   0.00058  -0.00017  -0.01096
   D104       2.75221  -0.00005  -0.00407   0.00088  -0.00331   2.74890
   D105      -3.13566  -0.00001  -0.00056   0.00012  -0.00043  -3.13609
   D106      -0.37266  -0.00002  -0.00392   0.00043  -0.00357  -0.37623
   D107       1.20543  -0.00002   0.00263  -0.00193   0.00044   1.20588
   D108      -3.09731  -0.00003   0.00277  -0.00158   0.00107  -3.09624
   D109      -0.68468  -0.00001  -0.00248  -0.00140  -0.00387  -0.68855
   D110      -1.48968   0.00001   0.00615  -0.00231   0.00370  -1.48598
   D111       0.49076   0.00000   0.00630  -0.00196   0.00433   0.49509
   D112       2.90339   0.00002   0.00105  -0.00178  -0.00061   2.90278
   D113      -0.80745   0.00000   0.00228  -0.00046   0.00174  -0.80570
   D114       1.87354   0.00003   0.00283   0.00043   0.00326   1.87679
   D115       2.92310   0.00003  -0.00575   0.00190  -0.00382   2.91929
   D116       0.17404  -0.00002  -0.00647   0.00111  -0.00535   0.16869
   D117       2.84471   0.00003  -0.00412  -0.00011  -0.00430   2.84041
   D118       0.95112   0.00004  -0.00452  -0.00072  -0.00505   0.94607
   D119      -1.35017   0.00001  -0.00033  -0.00116  -0.00151  -1.35168
   D120      -0.74990   0.00007  -0.00370   0.00082  -0.00292  -0.75282
   D121      -2.64349   0.00008  -0.00410   0.00020  -0.00367  -2.64716
   D122       1.33841   0.00006   0.00009  -0.00024  -0.00013   1.33828
   D123       3.07326   0.00000   0.00068   0.00026   0.00095   3.07421
   D124       1.02588   0.00000   0.00062   0.00022   0.00085   1.02673
   D125      -1.10109   0.00000   0.00042   0.00019   0.00062  -1.10046
   D126      -1.09908   0.00000   0.00068   0.00028   0.00095  -1.09814
   D127       3.13672   0.00000   0.00062   0.00024   0.00085   3.13757
   D128       1.00976   0.00000   0.00042   0.00022   0.00062   1.01037
   D129       0.97953  -0.00001   0.00058   0.00028   0.00086   0.98039
   D130      -1.06784   0.00000   0.00051   0.00023   0.00076  -1.06708
   D131       3.08837  -0.00001   0.00032   0.00021   0.00053   3.08890
   D132      -1.12330   0.00000   0.00386  -0.00062   0.00326  -1.12004
   D133       3.08746  -0.00002   0.00373  -0.00057   0.00317   3.09063
   D134       1.00048  -0.00001   0.00393  -0.00049   0.00346   1.00394
   D135       1.00710   0.00000   0.00354  -0.00067   0.00287   1.00997
   D136      -1.06533  -0.00001   0.00341  -0.00063   0.00279  -1.06255
   D137       3.13088  -0.00001   0.00361  -0.00055   0.00307   3.13395
   D138       3.02127   0.00000   0.00362  -0.00071   0.00291   3.02418
   D139       0.94884  -0.00001   0.00348  -0.00066   0.00282   0.95166
   D140      -1.13813  -0.00001   0.00369  -0.00058   0.00311  -1.13503
   D141       1.25164  -0.00001   0.00459  -0.00121   0.00338   1.25502
   D142      -1.82286  -0.00002   0.00380  -0.00108   0.00274  -1.82012
   D143      -2.91330  -0.00001   0.00462  -0.00118   0.00344  -2.90986
   D144       0.29538  -0.00002   0.00384  -0.00105   0.00280   0.29818
   D145      -0.84396   0.00000   0.00455  -0.00109   0.00345  -0.84050
   D146       2.36472  -0.00001   0.00377  -0.00096   0.00281   2.36753
   D147      -2.89775   0.00009   0.00230  -0.00070   0.00165  -2.89610
   D148       0.17417   0.00010   0.00310  -0.00083   0.00232   0.17648
   D149       2.83872   0.00001   0.00198  -0.00038   0.00159   2.84031
   D150      -0.06099   0.00001   0.00087  -0.00028   0.00058  -0.06041
   D151      -0.23317   0.00001   0.00118  -0.00026   0.00092  -0.23224
   D152      -3.13288   0.00001   0.00007  -0.00016  -0.00009  -3.13297
   D153       1.73040   0.00008  -0.00083   0.00026  -0.00034   1.73006
   D154      -2.73659   0.00008  -0.00022   0.00088   0.00058  -2.73601
   D155      -0.37828   0.00009  -0.00171   0.00081  -0.00103  -0.37932
         Item               Value     Threshold  Converged?
 Maximum Force            0.000286     0.000450     YES
 RMS     Force            0.000032     0.000300     YES
 Maximum Displacement     0.076988     0.001800     NO 
 RMS     Displacement     0.010745     0.001200     NO 
 Predicted change in Energy=-1.896939D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.161121    0.767287    1.006680
      2          6           0       -4.589757    1.429518   -0.322721
      3          6           0       -4.719334    0.440171   -1.517487
      4          6           0       -3.423627   -0.298012   -1.803551
      5          8           0       -2.453978    0.429034   -2.366988
      6          8           0       -3.266746   -1.516005   -1.489697
      7          6           0       -1.287408    5.023484    1.778946
      8          6           0       -0.838618    4.571531    0.369948
      9          6           0       -0.260494    3.186081    0.365630
     10          6           0       -0.484815    2.084396   -0.442626
     11          7           0        0.694834    2.763606    1.303688
     12          6           0        1.017159    1.458718    1.051394
     13          7           0        0.319763    1.017212   -0.007257
     14          6           0        6.025382    1.202510    1.212064
     15          6           0        5.958820   -0.240469    0.634375
     16          6           0        4.735700   -0.464603   -0.210957
     17          6           0        3.485396   -0.983273    0.087998
     18          7           0        4.633765   -0.034972   -1.543516
     19          6           0        3.366096   -0.282773   -1.999416
     20          7           0        2.639143   -0.852362   -1.025562
     21          1           0       -4.829837   -0.062287    1.270396
     22          1           0       -4.184438    1.496057    1.827286
     23          1           0       -3.140487    0.371437    0.935306
     24          1           0       -5.565778    1.916012   -0.191598
     25          1           0       -3.874942    2.219309   -0.591646
     26          1           0       -5.490543   -0.306767   -1.302269
     27          1           0       -5.008964    1.000659   -2.414360
     28          1           0       -2.016817    4.325567    2.206748
     29          1           0       -1.755122    6.013181    1.728803
     30          1           0       -0.441686    5.106670    2.475981
     31          1           0       -1.692245    4.588170   -0.316124
     32          1           0       -0.106767    5.288840   -0.029433
     33          1           0       -1.164020    1.974472   -1.274505
     34          1           0        1.062846    3.328163    2.058640
     35          1           0        1.729400    0.889488    1.625144
     36          1           0        6.050039    1.955702    0.414489
     37          1           0        5.157053    1.407703    1.849712
     38          1           0        6.930080    1.324723    1.818424
     39          1           0        5.951676   -0.961637    1.459261
     40          1           0        6.866998   -0.445312    0.051060
     41          1           0        3.148657   -1.445812    1.002067
     42          1           0        5.382466    0.379139   -2.085755
     43          1           0        3.014282   -0.037042   -2.988780
     44          8           0       -0.328920   -0.705957   -2.650808
     45          1           0       -0.215091   -1.290519   -3.419174
     46          1           0       -1.480870   -0.122447   -2.578052
     47          6           0       -2.355954   -1.732324    3.236152
     48          1           0       -2.473579   -1.190083    2.293279
     49          1           0       -3.181764   -2.452060    3.319416
     50          1           0       -2.466090   -1.009695    4.054025
     51          6           0       -0.984509   -2.440204    3.328027
     52          1           0       -0.875571   -2.914357    4.312018
     53          1           0       -0.178372   -1.699421    3.237939
     54          6           0       -0.766162   -3.542853    2.246370
     55          1           0       -1.487932   -4.355826    2.392556
     56          1           0        0.242605   -3.959213    2.344148
     57          6           0       -0.915832   -2.946570    0.860024
     58          8           0        0.010737   -2.162586    0.418437
     59          7           0       -2.037290   -3.190234    0.172245
     60          1           0       -2.335331   -2.627290   -0.651073
     61          1           0       -2.735513   -3.808140    0.569056
     62         30           0        0.563996   -0.819057   -0.942427
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1726619      0.1078996      0.0919160
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2960.8390349816 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19701 LenP2D=   74111.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.66D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000172   -0.000145    0.000076 Ang=   0.03 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48718128     A.U. after    9 cycles
            NFock=  9  Conv=0.76D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19701 LenP2D=   74111.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000008514    0.000003710    0.000023115
      3        6          -0.000016476   -0.000011141   -0.000037902
      4        6          -0.000102744    0.000003207    0.000040788
      5        8           0.000117584    0.000108172   -0.000120052
      6        8          -0.000004369    0.000015603    0.000018412
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000000679    0.000005696   -0.000013782
      9        6          -0.000031668   -0.000004461   -0.000147458
     10        6           0.000013898    0.000024908    0.000036031
     11        7           0.000033829   -0.000009772    0.000065217
     12        6          -0.000043646   -0.000025021    0.000006145
     13        7           0.000098180   -0.000074671    0.000004314
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000009798    0.000063383    0.000012199
     16        6           0.000001040   -0.000077903    0.000038150
     17        6           0.000047413    0.000050482   -0.000039374
     18        7          -0.000011758    0.000084739   -0.000002699
     19        6           0.000003014   -0.000031841   -0.000016647
     20        7          -0.000026562   -0.000026533    0.000006096
     21        1           0.000015668    0.000015705   -0.000003799
     22        1          -0.000002120    0.000004787   -0.000003318
     23        1           0.000001602    0.000008424    0.000004749
     24        1          -0.000000972   -0.000002187    0.000002887
     25        1          -0.000003746   -0.000008409    0.000002423
     26        1          -0.000001692    0.000009084    0.000000867
     27        1           0.000006602   -0.000006873    0.000012832
     28        1           0.000036208    0.000004463   -0.000008271
     29        1           0.000020118   -0.000051861    0.000016340
     30        1          -0.000006893    0.000006195   -0.000008510
     31        1           0.000015748    0.000000334    0.000017622
     32        1           0.000001598    0.000003703    0.000016046
     33        1          -0.000024894   -0.000018090    0.000049051
     34        1          -0.000012983    0.000010494   -0.000001123
     35        1          -0.000029442    0.000031007   -0.000006517
     36        1          -0.000000923    0.000011670   -0.000011431
     37        1          -0.000013698    0.000009430    0.000008285
     38        1          -0.000012381    0.000004076   -0.000006148
     39        1           0.000003601    0.000007266    0.000003059
     40        1           0.000001028    0.000005019   -0.000002785
     41        1           0.000001463   -0.000039104   -0.000009500
     42        1           0.000016677   -0.000029507   -0.000000924
     43        1          -0.000005241    0.000001440   -0.000001057
     44        8           0.000013011    0.000010319   -0.000051928
     45        1          -0.000003238   -0.000016746   -0.000026033
     46        1          -0.000017688   -0.000058286    0.000128575
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000007739   -0.000008780    0.000033816
     49        1           0.000014505    0.000003805    0.000004322
     50        1          -0.000003868   -0.000017444   -0.000012992
     51        6          -0.000039249    0.000011795   -0.000001358
     52        1          -0.000000486    0.000009007   -0.000023242
     53        1          -0.000038717   -0.000015647   -0.000006392
     54        6           0.000014502   -0.000000002    0.000009182
     55        1           0.000025992    0.000036404   -0.000012086
     56        1          -0.000019445    0.000013734   -0.000010627
     57        6          -0.000129308   -0.000168963   -0.000015631
     58        8           0.000135389    0.000275241    0.000077390
     59        7          -0.000077497   -0.000085691   -0.000024967
     60        1           0.000008660   -0.000054363    0.000025368
     61        1           0.000024460    0.000022908   -0.000012912
     62       30          -0.000010596   -0.000053219   -0.000033465
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000275241 RMS     0.000043372

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000229322 RMS     0.000033062
 Search for a local minimum.
 Step number  97 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   79   80   81   82   83
                                                     84   85   86   87   88
                                                     89   90   91   92   93
                                                     94   95   96   97
 DE=  1.78D-06 DEPred=-1.90D-06 R=-9.38D-01
 Trust test=-9.38D-01 RLast= 5.41D-02 DXMaxT set to 2.82D-01
 ITU= -1 -1  0  1  1  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0  0 -1  0  0  0  0  0  0 -1  1  1  1  1  1  1  1  1
 ITU=  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1
 ITU=  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00009   0.00049   0.00147   0.00233   0.00243
     Eigenvalues ---    0.00262   0.00274   0.00301   0.00347   0.00361
     Eigenvalues ---    0.00523   0.00671   0.00792   0.01024   0.01149
     Eigenvalues ---    0.01310   0.01576   0.01673   0.01907   0.02132
     Eigenvalues ---    0.02212   0.02246   0.02341   0.02396   0.02490
     Eigenvalues ---    0.02569   0.02644   0.02785   0.02868   0.03265
     Eigenvalues ---    0.03324   0.03405   0.03628   0.03716   0.03840
     Eigenvalues ---    0.03870   0.04065   0.04222   0.04326   0.04517
     Eigenvalues ---    0.04623   0.04731   0.04874   0.05037   0.05262
     Eigenvalues ---    0.05325   0.05351   0.05390   0.05458   0.05461
     Eigenvalues ---    0.05517   0.05555   0.05581   0.05608   0.05627
     Eigenvalues ---    0.05732   0.06604   0.07612   0.07989   0.08514
     Eigenvalues ---    0.08660   0.08829   0.08962   0.09186   0.09460
     Eigenvalues ---    0.09579   0.10242   0.11678   0.11818   0.12428
     Eigenvalues ---    0.12479   0.12872   0.12935   0.13240   0.13665
     Eigenvalues ---    0.13965   0.14613   0.15187   0.15513   0.15781
     Eigenvalues ---    0.15855   0.15893   0.15962   0.15981   0.15993
     Eigenvalues ---    0.16005   0.16013   0.16018   0.16036   0.16052
     Eigenvalues ---    0.16067   0.16092   0.16142   0.16213   0.16524
     Eigenvalues ---    0.16553   0.17006   0.17584   0.18039   0.19288
     Eigenvalues ---    0.19704   0.20974   0.21439   0.21721   0.22607
     Eigenvalues ---    0.22694   0.22874   0.22950   0.23636   0.23941
     Eigenvalues ---    0.24215   0.24593   0.25195   0.26203   0.27245
     Eigenvalues ---    0.27857   0.28479   0.29049   0.29380   0.29611
     Eigenvalues ---    0.30351   0.31171   0.32341   0.32660   0.33661
     Eigenvalues ---    0.34360   0.35851   0.36788   0.36900   0.36946
     Eigenvalues ---    0.37032   0.37118   0.37160   0.37201   0.37218
     Eigenvalues ---    0.37220   0.37223   0.37230   0.37238   0.37240
     Eigenvalues ---    0.37248   0.37251   0.37258   0.37263   0.37277
     Eigenvalues ---    0.37278   0.37308   0.37382   0.37412   0.37684
     Eigenvalues ---    0.37702   0.37833   0.38566   0.39801   0.42392
     Eigenvalues ---    0.43087   0.43844   0.45856   0.47297   0.47514
     Eigenvalues ---    0.47713   0.47812   0.49030   0.50435   0.51017
     Eigenvalues ---    0.56846   0.57841   0.59844   0.60017   0.61202
     Eigenvalues ---    0.66770   0.70535   0.87960   2.926391000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   9.12D-05 Eigenvector:
                          D66       D68       D69       D67       D71
   1                    0.32213   0.31354   0.28086   0.27675   0.27227
                          D70       D40       D44       D42       D41
   1                    0.23548  -0.22450  -0.22357  -0.21885  -0.19606
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    97   96   95   94   93
 RFO step:  Lambda=-5.72998951D-07.
 DidBck=T Rises=F RFO-DIIS coefs:    0.72413   -0.00737    4.52013   -9.51033    5.27344
 Iteration  1 RMS(Cart)=  0.00548961 RMS(Int)=  0.00006066
 Iteration  2 RMS(Cart)=  0.00001913 RMS(Int)=  0.00005970
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005970
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438   0.00002   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00003   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00000   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383   0.00006   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117  -0.00009   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691  -0.00003   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00002   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00005   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00000   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908  -0.00007   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324  -0.00002   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00002   0.00000   0.00000   0.00000   6.28752
    R1        2.92119   0.00000   0.00008  -0.00004  -0.00002   2.92118
    R2        2.07433  -0.00002  -0.00007   0.00002  -0.00001   2.07432
    R3        2.07444   0.00000  -0.00003   0.00002  -0.00001   2.07443
    R4        2.07310   0.00000   0.00007  -0.00006   0.00001   2.07311
    R5        2.94158   0.00001  -0.00006   0.00003  -0.00003   2.94155
    R6        2.07568   0.00000   0.00000  -0.00001  -0.00001   2.07567
    R7        2.07616  -0.00001   0.00001   0.00000   0.00000   2.07617
    R8        2.86940   0.00000   0.00011  -0.00011   0.00001   2.86941
    R9        2.06923   0.00000  -0.00003   0.00002   0.00000   2.06922
   R10        2.07217  -0.00002   0.00006  -0.00004   0.00002   2.07219
   R11        2.52565   0.00009  -0.00008   0.00022   0.00009   2.52574
   R12        2.39528   0.00000   0.00015  -0.00014  -0.00001   2.39527
   R13        2.15099   0.00002   0.00143  -0.00095   0.00046   2.15145
   R14        6.83609   0.00003  -0.00442   0.00322  -0.00117   6.83492
   R15        2.92203   0.00004   0.00030  -0.00008   0.00012   2.92215
   R16        2.07194  -0.00003   0.00002   0.00000  -0.00001   2.07193
   R17        2.07076  -0.00006  -0.00015   0.00002   0.00001   2.07076
   R18        2.07700  -0.00001   0.00007  -0.00004  -0.00003   2.07697
   R19        2.83693   0.00005   0.00006   0.00003  -0.00004   2.83689
   R20        2.06979  -0.00002  -0.00001   0.00000  -0.00001   2.06977
   R21        2.07839   0.00000   0.00002  -0.00002   0.00000   2.07839
   R22        2.61664   0.00000  -0.00001  -0.00001   0.00000   2.61665
   R23        2.65309   0.00004   0.00008   0.00002   0.00003   2.65312
   R24        2.65624   0.00003   0.00011   0.00000   0.00009   2.65633
   R25        2.04005  -0.00003   0.00010  -0.00004   0.00006   2.04011
   R26        2.58435   0.00002   0.00014  -0.00006  -0.00005   2.58431
   R27        1.91237   0.00000   0.00002  -0.00001   0.00001   1.91238
   R28        2.53676   0.00000   0.00009  -0.00002   0.00004   2.53680
   R29        2.03573  -0.00004  -0.00004   0.00002  -0.00002   2.03571
   R30        3.92139   0.00001   0.00001   0.00014   0.00005   3.92143
   R31        2.93993  -0.00003  -0.00009  -0.00001   0.00002   2.93995
   R32        2.07357   0.00002   0.00006  -0.00002  -0.00001   2.07356
   R33        2.07241   0.00002   0.00009  -0.00002   0.00002   2.07243
   R34        2.07103  -0.00001  -0.00004  -0.00001  -0.00001   2.07102
   R35        2.84141   0.00000   0.00006  -0.00001   0.00001   2.84143
   R36        2.07058   0.00000  -0.00002   0.00002   0.00000   2.07058
   R37        2.07612   0.00000  -0.00001   0.00000  -0.00001   2.07611
   R38        2.61961  -0.00002   0.00003  -0.00002   0.00001   2.61962
   R39        2.65282   0.00002  -0.00006   0.00006   0.00000   2.65282
   R40        2.65458   0.00000   0.00003   0.00004   0.00004   2.65461
   R41        2.03780   0.00001   0.00000   0.00001   0.00002   2.03782
   R42        2.58847   0.00002   0.00010  -0.00006   0.00002   2.58848
   R43        1.91420   0.00000   0.00001   0.00000   0.00001   1.91420
   R44        2.53624   0.00001   0.00000   0.00001  -0.00001   2.53623
   R45        2.03793   0.00000  -0.00001   0.00002   0.00000   2.03793
   R46        3.92511   0.00002   0.00020   0.00008   0.00022   3.92533
   R47        1.83708   0.00001   0.00007  -0.00006  -0.00001   1.83706
   R48        2.44409   0.00000  -0.00171   0.00100  -0.00072   2.44337
   R49        3.64901   0.00002   0.00003  -0.00008  -0.00003   3.64898
   R50        2.06739  -0.00003   0.00001  -0.00003  -0.00001   2.06738
   R51        2.07605  -0.00001   0.00023  -0.00023  -0.00001   2.07603
   R52        2.07288  -0.00002   0.00010  -0.00008  -0.00001   2.07287
   R53        2.92169  -0.00008  -0.00007  -0.00005  -0.00006   2.92163
   R54        2.07434  -0.00002   0.00008  -0.00009  -0.00001   2.07433
   R55        2.07589  -0.00004   0.00019  -0.00020  -0.00001   2.07588
   R56        2.94791  -0.00002   0.00005  -0.00009   0.00000   2.94791
   R57        2.07289  -0.00004   0.00001  -0.00001   0.00000   2.07289
   R58        2.07055  -0.00003   0.00005  -0.00006  -0.00002   2.07053
   R59        2.86586  -0.00005  -0.00005   0.00006   0.00002   2.86588
   R60        2.44072   0.00023  -0.00005   0.00005   0.00002   2.44074
   R61        2.52834   0.00006   0.00023  -0.00024  -0.00001   2.52832
   R62        3.76199  -0.00001  -0.00045   0.00033  -0.00011   3.76188
   R63        1.96712  -0.00005   0.00006  -0.00001   0.00005   1.96717
   R64        1.91486  -0.00004  -0.00003   0.00005   0.00002   1.91488
    A1        1.94062   0.00000  -0.00008   0.00004  -0.00004   1.94057
    A2        1.93113  -0.00001   0.00003  -0.00002   0.00003   1.93115
    A3        1.93543   0.00000   0.00008  -0.00007   0.00002   1.93545
    A4        1.88514   0.00000   0.00000   0.00002   0.00000   1.88514
    A5        1.88568   0.00000   0.00009  -0.00005   0.00003   1.88571
    A6        1.88383   0.00000  -0.00012   0.00008  -0.00004   1.88379
    A7        1.99422   0.00000  -0.00010   0.00004  -0.00004   1.99418
    A8        1.91078   0.00000  -0.00005   0.00006   0.00001   1.91079
    A9        1.91565   0.00000   0.00007  -0.00003   0.00002   1.91567
   A10        1.87461   0.00000   0.00009  -0.00007   0.00001   1.87462
   A11        1.89988   0.00000   0.00001   0.00001   0.00001   1.89990
   A12        1.86394   0.00000  -0.00001  -0.00001  -0.00002   1.86392
   A13        1.96335  -0.00001   0.00030  -0.00032  -0.00002   1.96334
   A14        1.91912  -0.00001   0.00015  -0.00010   0.00008   1.91920
   A15        1.90170   0.00002  -0.00005   0.00007  -0.00001   1.90169
   A16        1.88221   0.00001  -0.00013   0.00014   0.00000   1.88222
   A17        1.89630   0.00000  -0.00014   0.00013  -0.00001   1.89630
   A18        1.90012   0.00000  -0.00014   0.00009  -0.00005   1.90007
   A19        2.01978   0.00005   0.00026  -0.00026  -0.00005   2.01973
   A20        2.12483  -0.00001  -0.00020   0.00019   0.00005   2.12488
   A21        2.13805  -0.00004  -0.00006   0.00008   0.00000   2.13805
   A22        2.02067   0.00000  -0.00002   0.00010   0.00013   2.02080
   A23        1.48313   0.00003   0.00066  -0.00055   0.00010   1.48323
   A24        1.94183  -0.00001  -0.00021   0.00009  -0.00008   1.94174
   A25        1.92428   0.00002   0.00009  -0.00002   0.00003   1.92432
   A26        1.95700   0.00000  -0.00006  -0.00002  -0.00002   1.95698
   A27        1.88474   0.00000   0.00021  -0.00011   0.00003   1.88477
   A28        1.88875   0.00000  -0.00029   0.00015  -0.00008   1.88867
   A29        1.86407  -0.00001   0.00028  -0.00009   0.00013   1.86421
   A30        1.96507   0.00004   0.00001   0.00013  -0.00015   1.96491
   A31        1.91786   0.00000  -0.00019   0.00006  -0.00002   1.91783
   A32        1.91070  -0.00003   0.00004  -0.00005   0.00006   1.91076
   A33        1.88846  -0.00002  -0.00012   0.00004   0.00000   1.88846
   A34        1.92261   0.00000   0.00012  -0.00010   0.00010   1.92270
   A35        1.85588   0.00001   0.00015  -0.00008   0.00003   1.85591
   A36        2.30981   0.00008  -0.00009   0.00006   0.00012   2.30992
   A37        2.13866  -0.00005   0.00012  -0.00005  -0.00013   2.13853
   A38        1.83468  -0.00003  -0.00005  -0.00001   0.00001   1.83468
   A39        1.90767   0.00004   0.00011  -0.00001   0.00000   1.90767
   A40        2.25589  -0.00001   0.00009  -0.00012   0.00003   2.25592
   A41        2.11940  -0.00003  -0.00019   0.00011  -0.00002   2.11938
   A42        1.90100   0.00000   0.00002   0.00001   0.00000   1.90100
   A43        2.18711  -0.00001   0.00011  -0.00008   0.00004   2.18715
   A44        2.19471   0.00001  -0.00011   0.00006  -0.00004   2.19467
   A45        1.91438   0.00002   0.00001   0.00001   0.00004   1.91441
   A46        2.16730  -0.00003  -0.00001   0.00006   0.00005   2.16735
   A47        2.20150   0.00001   0.00000  -0.00008  -0.00009   2.20142
   A48        1.86704  -0.00004  -0.00008   0.00000  -0.00004   1.86700
   A49        2.21383  -0.00001  -0.00021  -0.00005   0.00003   2.21386
   A50        2.19604   0.00005   0.00043  -0.00004   0.00010   2.19614
   A51        1.94735   0.00000   0.00000  -0.00003  -0.00004   1.94732
   A52        1.93432   0.00000   0.00001  -0.00004  -0.00004   1.93429
   A53        1.92218   0.00001   0.00008   0.00000   0.00002   1.92220
   A54        1.88808   0.00000   0.00001  -0.00001   0.00006   1.88814
   A55        1.88290   0.00000   0.00001   0.00005   0.00006   1.88296
   A56        1.88710  -0.00001  -0.00012   0.00004  -0.00007   1.88703
   A57        1.96256  -0.00001   0.00003   0.00005  -0.00008   1.96248
   A58        1.90837   0.00000  -0.00007   0.00002  -0.00001   1.90836
   A59        1.91211   0.00000  -0.00007   0.00001  -0.00001   1.91210
   A60        1.89635   0.00001  -0.00001   0.00010   0.00013   1.89648
   A61        1.92425   0.00000   0.00004  -0.00011  -0.00002   1.92423
   A62        1.85708   0.00000   0.00009  -0.00008   0.00000   1.85707
   A63        2.30261   0.00002  -0.00018   0.00016  -0.00001   2.30259
   A64        2.14971  -0.00002   0.00016  -0.00013  -0.00001   2.14970
   A65        1.82733  -0.00001  -0.00003  -0.00001  -0.00001   1.82732
   A66        1.91509   0.00002   0.00011  -0.00005   0.00000   1.91509
   A67        2.24585   0.00000   0.00004   0.00000   0.00007   2.24592
   A68        2.12210  -0.00002  -0.00015   0.00005  -0.00008   2.12202
   A69        1.90474   0.00000  -0.00004   0.00005   0.00001   1.90475
   A70        2.18901  -0.00001   0.00001  -0.00006  -0.00004   2.18898
   A71        2.18932   0.00001   0.00000   0.00001   0.00002   2.18934
   A72        1.91404   0.00000   0.00009  -0.00007   0.00000   1.91405
   A73        2.17249   0.00001  -0.00009   0.00004  -0.00004   2.17245
   A74        2.19653   0.00000  -0.00001   0.00003   0.00004   2.19656
   A75        1.86340  -0.00001  -0.00014   0.00008  -0.00001   1.86339
   A76        2.17929   0.00003  -0.00099   0.00027  -0.00077   2.17852
   A77        2.16927  -0.00003   0.00052   0.00001   0.00054   2.16980
   A78        2.00429   0.00003  -0.00017   0.00028   0.00009   2.00437
   A79        2.22674   0.00001   0.00045   0.00009   0.00045   2.22720
   A80        1.96982  -0.00002   0.00003  -0.00008   0.00008   1.96990
   A81        1.06687  -0.00001   0.00254  -0.00168   0.00086   1.06773
   A82        3.00337   0.00006  -0.00034   0.00048   0.00017   3.00354
   A83        1.88517   0.00001  -0.00005   0.00007   0.00003   1.88519
   A84        1.88103   0.00000  -0.00001  -0.00004  -0.00003   1.88100
   A85        1.95359  -0.00001   0.00012  -0.00004   0.00005   1.95365
   A86        1.87508   0.00000  -0.00007   0.00004   0.00000   1.87508
   A87        1.94156  -0.00001  -0.00008   0.00001  -0.00008   1.94147
   A88        1.92450   0.00001   0.00007  -0.00004   0.00003   1.92453
   A89        1.91673   0.00000  -0.00011   0.00002  -0.00011   1.91662
   A90        1.91487  -0.00003  -0.00005   0.00018   0.00012   1.91498
   A91        1.98951   0.00002   0.00005  -0.00017  -0.00007   1.98944
   A92        1.86709   0.00001   0.00008  -0.00003   0.00006   1.86714
   A93        1.87795  -0.00001  -0.00005   0.00004  -0.00003   1.87793
   A94        1.89345   0.00000   0.00009  -0.00004   0.00003   1.89348
   A95        1.91703   0.00002  -0.00001  -0.00005  -0.00007   1.91697
   A96        1.91303   0.00000   0.00008  -0.00005   0.00003   1.91305
   A97        1.91997  -0.00002   0.00019  -0.00017   0.00005   1.92002
   A98        1.88838   0.00000   0.00004   0.00002   0.00006   1.88844
   A99        1.92655  -0.00001  -0.00011   0.00016   0.00005   1.92660
   A100       1.89848   0.00001  -0.00019   0.00009  -0.00012   1.89836
   A101       2.07192  -0.00011  -0.00014   0.00016   0.00004   2.07196
   A102       2.07264  -0.00005  -0.00001   0.00004   0.00001   2.07265
   A103       2.13662   0.00016   0.00017  -0.00020  -0.00004   2.13658
   A104       2.57316   0.00013   0.00135  -0.00060   0.00070   2.57387
   A105       2.15087   0.00002   0.00053  -0.00027   0.00027   2.15113
   A106       2.07981  -0.00001  -0.00010   0.00008  -0.00001   2.07980
   A107       2.02886  -0.00001  -0.00034   0.00026  -0.00007   2.02879
   A108       1.72118  -0.00001  -0.00054   0.00037  -0.00047   1.72070
   A109       1.86759   0.00000  -0.00036   0.00012  -0.00002   1.86757
   A110       1.83012  -0.00003   0.00341  -0.00134   0.00192   1.83204
   A111       2.01254  -0.00002   0.00223  -0.00074   0.00149   2.01403
   A112       1.86941   0.00000  -0.00124   0.00043  -0.00068   1.86873
   A113       2.11275   0.00005  -0.00274   0.00095  -0.00184   2.11091
    D1       -0.94899   0.00000   0.00001   0.00013   0.00014  -0.94886
    D2        1.15406   0.00000   0.00002   0.00011   0.00013   1.15419
    D3       -3.08850   0.00000   0.00002   0.00011   0.00013  -3.08837
    D4       -3.04388   0.00000   0.00004   0.00009   0.00014  -3.04374
    D5       -0.94083   0.00000   0.00005   0.00007   0.00014  -0.94070
    D6        1.09980   0.00000   0.00005   0.00007   0.00013   1.09993
    D7        1.14946   0.00001   0.00013   0.00004   0.00016   1.14961
    D8       -3.03068   0.00000   0.00014   0.00002   0.00015  -3.03053
    D9       -0.99005   0.00001   0.00014   0.00002   0.00015  -0.98990
   D10       -1.02112   0.00000  -0.00025   0.00074   0.00050  -1.02063
   D11        1.07694   0.00000  -0.00011   0.00064   0.00054   1.07749
   D12       -3.12502   0.00000  -0.00023   0.00074   0.00053  -3.12450
   D13        3.13899   0.00000  -0.00019   0.00069   0.00050   3.13949
   D14       -1.04613   0.00000  -0.00005   0.00059   0.00055  -1.04558
   D15        1.03509   0.00000  -0.00016   0.00069   0.00053   1.03562
   D16        1.12695   0.00000  -0.00023   0.00074   0.00051   1.12746
   D17       -3.05817   0.00000  -0.00009   0.00064   0.00055  -3.05762
   D18       -0.97696   0.00000  -0.00020   0.00073   0.00054  -0.97642
   D19       -1.26748  -0.00002   0.00472  -0.00289   0.00186  -1.26562
   D20        1.84018  -0.00002   0.00484  -0.00292   0.00197   1.84215
   D21        2.89645  -0.00001   0.00443  -0.00267   0.00178   2.89823
   D22       -0.27907   0.00000   0.00455  -0.00269   0.00188  -0.27719
   D23        0.83952  -0.00001   0.00475  -0.00293   0.00183   0.84135
   D24       -2.33600  -0.00001   0.00487  -0.00295   0.00194  -2.33406
   D25        3.13755  -0.00001   0.00124  -0.00041   0.00081   3.13836
   D26        0.03016  -0.00002   0.00111  -0.00039   0.00071   0.03087
   D27        2.97991  -0.00002  -0.00075   0.00010  -0.00069   2.97922
   D28       -0.19792  -0.00001  -0.00061   0.00007  -0.00058  -0.19850
   D29       -1.52053  -0.00001  -0.00353   0.00300  -0.00051  -1.52104
   D30        1.04361   0.00003  -0.00252   0.00182  -0.00064   1.04297
   D31       -0.99377   0.00001  -0.00072   0.00079  -0.00001  -0.99378
   D32        1.11250   0.00001  -0.00099   0.00096  -0.00014   1.11236
   D33       -3.13858   0.00001  -0.00091   0.00087  -0.00008  -3.13866
   D34       -3.08441   0.00000  -0.00090   0.00088  -0.00002  -3.08443
   D35       -0.97815   0.00001  -0.00118   0.00105  -0.00014  -0.97829
   D36        1.05396   0.00000  -0.00109   0.00096  -0.00008   1.05388
   D37        1.12426   0.00000  -0.00128   0.00103  -0.00020   1.12407
   D38       -3.05266   0.00000  -0.00155   0.00120  -0.00032  -3.05298
   D39       -1.02055   0.00000  -0.00147   0.00110  -0.00026  -1.02081
   D40        2.30791   0.00000  -0.00895   0.00329  -0.00564   2.30227
   D41       -0.82182   0.00002  -0.00784   0.00292  -0.00487  -0.82669
   D42        0.18486   0.00000  -0.00863   0.00311  -0.00550   0.17936
   D43       -2.94486   0.00001  -0.00752   0.00274  -0.00474  -2.94960
   D44       -1.83715  -0.00001  -0.00881   0.00324  -0.00560  -1.84275
   D45        1.31631   0.00001  -0.00769   0.00287  -0.00483   1.31148
   D46       -3.13415  -0.00001   0.00087  -0.00014   0.00077  -3.13338
   D47       -0.01592  -0.00001   0.00222  -0.00065   0.00159  -0.01433
   D48       -0.00293  -0.00002  -0.00011   0.00019   0.00010  -0.00282
   D49        3.11531  -0.00003   0.00124  -0.00032   0.00092   3.11623
   D50        3.13235   0.00000  -0.00047  -0.00003  -0.00055   3.13180
   D51        0.01866   0.00000  -0.00142   0.00066  -0.00077   0.01789
   D52       -0.00015   0.00001   0.00037  -0.00032   0.00003  -0.00012
   D53       -3.11384   0.00001  -0.00057   0.00038  -0.00019  -3.11403
   D54        0.00499   0.00003  -0.00020   0.00001  -0.00021   0.00478
   D55       -3.02139   0.00001  -0.00188   0.00084  -0.00104  -3.02243
   D56       -3.11541   0.00003  -0.00143   0.00048  -0.00095  -3.11635
   D57        0.14140   0.00001  -0.00310   0.00130  -0.00178   0.13962
   D58        0.00333   0.00001  -0.00052   0.00034  -0.00017   0.00317
   D59        3.14077   0.00000  -0.00089   0.00048  -0.00038   3.14039
   D60        3.11687   0.00001   0.00043  -0.00036   0.00006   3.11692
   D61       -0.02888   0.00000   0.00006  -0.00022  -0.00016  -0.02904
   D62       -0.00506  -0.00002   0.00044  -0.00021   0.00023  -0.00483
   D63        3.02282  -0.00001   0.00205  -0.00103   0.00104   3.02387
   D64        3.14079  -0.00002   0.00082  -0.00036   0.00045   3.14124
   D65       -0.11452   0.00000   0.00243  -0.00118   0.00127  -0.11325
   D66        2.22550   0.00000   0.01456  -0.00578   0.00876   2.23426
   D67        0.13283   0.00003   0.01248  -0.00517   0.00733   0.14016
   D68       -2.13140  -0.00001   0.01387  -0.00555   0.00837  -2.12303
   D69       -0.78007  -0.00001   0.01262  -0.00480   0.00779  -0.77228
   D70       -2.87274   0.00001   0.01053  -0.00419   0.00635  -2.86638
   D71        1.14622  -0.00002   0.01192  -0.00457   0.00740   1.15361
   D72       -1.04893   0.00000   0.00042   0.00028   0.00065  -1.04828
   D73        3.12622   0.00000   0.00047   0.00010   0.00055   3.12677
   D74        1.09729   0.00000   0.00043   0.00018   0.00056   1.09785
   D75        1.05633   0.00000   0.00044   0.00021   0.00068   1.05701
   D76       -1.05170   0.00000   0.00049   0.00003   0.00058  -1.05112
   D77       -3.08064   0.00000   0.00046   0.00011   0.00059  -3.08005
   D78       -3.13946   0.00000   0.00035   0.00024   0.00059  -3.13887
   D79        1.03570   0.00000   0.00040   0.00006   0.00048   1.03618
   D80       -0.99324   0.00000   0.00037   0.00014   0.00049  -0.99275
   D81       -1.64417   0.00001   0.00137   0.00109   0.00249  -1.64168
   D82        1.39254  -0.00001   0.00074   0.00129   0.00201   1.39455
   D83        0.47075   0.00001   0.00128   0.00122   0.00251   0.47327
   D84       -2.77572  -0.00001   0.00065   0.00142   0.00204  -2.77368
   D85        2.49963   0.00001   0.00141   0.00112   0.00257   2.50220
   D86       -0.74685   0.00000   0.00078   0.00132   0.00210  -0.74475
   D87        3.03429  -0.00004  -0.00055   0.00023  -0.00044   3.03385
   D88       -0.12601  -0.00002  -0.00066  -0.00002  -0.00069  -0.12670
   D89       -0.01658  -0.00002  -0.00002   0.00006  -0.00003  -0.01661
   D90        3.10630   0.00000  -0.00012  -0.00019  -0.00027   3.10603
   D91       -3.05116   0.00002   0.00009   0.00019   0.00037  -3.05079
   D92        0.10550   0.00003   0.00057   0.00012   0.00073   0.10623
   D93        0.00982   0.00000  -0.00041   0.00036   0.00000   0.00983
   D94       -3.11670   0.00001   0.00008   0.00029   0.00037  -3.11633
   D95        0.01746   0.00003   0.00044  -0.00046   0.00005   0.01751
   D96       -2.73961   0.00005   0.00174  -0.00138   0.00052  -2.73910
   D97       -3.10698   0.00001   0.00053  -0.00023   0.00027  -3.10671
   D98        0.41913   0.00003   0.00183  -0.00116   0.00074   0.41987
   D99        0.00075   0.00001   0.00071  -0.00067   0.00003   0.00077
   D100       3.12615  -0.00001   0.00033  -0.00019   0.00008   3.12624
   D101       3.12727   0.00000   0.00022  -0.00060  -0.00034   3.12693
   D102      -0.03051  -0.00002  -0.00016  -0.00012  -0.00028  -0.03079
   D103      -0.01096  -0.00002  -0.00070   0.00069  -0.00004  -0.01100
   D104       2.74890  -0.00003  -0.00244   0.00167  -0.00087   2.74803
   D105      -3.13609  -0.00001  -0.00031   0.00020  -0.00010  -3.13619
   D106      -0.37623  -0.00001  -0.00205   0.00118  -0.00093  -0.37716
   D107       1.20588  -0.00002   0.00215  -0.00129   0.00064   1.20651
   D108      -3.09624  -0.00003   0.00219  -0.00121   0.00089  -3.09535
   D109      -0.68855   0.00002  -0.00100  -0.00009  -0.00107  -0.68962
   D110      -1.48598   0.00000   0.00390  -0.00239   0.00138  -1.48461
   D111       0.49509  -0.00002   0.00395  -0.00232   0.00163   0.49672
   D112       2.90278   0.00003   0.00076  -0.00120  -0.00033   2.90244
   D113      -0.80570   0.00000   0.00148  -0.00094   0.00047  -0.80523
   D114       1.87679   0.00003   0.00230  -0.00018   0.00212   1.87891
   D115       2.91929   0.00003  -0.00164   0.00022  -0.00139   2.91790
   D116       0.16869  -0.00001  -0.00245  -0.00046  -0.00290   0.16580
   D117       2.84041   0.00003  -0.00347   0.00068  -0.00285   2.83756
   D118       0.94607   0.00006  -0.00368   0.00052  -0.00299   0.94308
   D119      -1.35168   0.00002  -0.00115  -0.00038  -0.00155  -1.35323
   D120      -0.75282   0.00008  -0.00271   0.00151  -0.00123  -0.75404
   D121      -2.64716   0.00010  -0.00292   0.00135  -0.00136  -2.64852
   D122       1.33828   0.00007  -0.00039   0.00045   0.00008   1.33835
   D123       3.07421  -0.00001   0.00046   0.00009   0.00055   3.07476
   D124       1.02673   0.00000   0.00045   0.00001   0.00047   1.02721
   D125      -1.10046   0.00000   0.00035   0.00004   0.00040  -1.10007
   D126      -1.09814   0.00000   0.00042   0.00016   0.00056  -1.09757
   D127       3.13757   0.00000   0.00042   0.00008   0.00049   3.13806
   D128       1.01037   0.00000   0.00031   0.00011   0.00041   1.01078
   D129       0.98039  -0.00001   0.00034   0.00019   0.00053   0.98092
   D130      -1.06708   0.00000   0.00033   0.00011   0.00045  -1.06663
   D131       3.08890   0.00000   0.00023   0.00014   0.00038   3.08928
   D132      -1.12004  -0.00001   0.00261  -0.00098   0.00164  -1.11840
   D133       3.09063  -0.00002   0.00253  -0.00095   0.00159   3.09223
   D134       1.00394  -0.00002   0.00260  -0.00092   0.00169   1.00563
   D135       1.00997   0.00000   0.00248  -0.00103   0.00144   1.01141
   D136      -1.06255  -0.00001   0.00239  -0.00100   0.00140  -1.06115
   D137       3.13395  -0.00001   0.00246  -0.00097   0.00149   3.13544
   D138       3.02418   0.00001   0.00259  -0.00107   0.00151   3.02569
   D139       0.95166   0.00000   0.00250  -0.00103   0.00147   0.95313
   D140      -1.13503  -0.00001   0.00257  -0.00101   0.00156  -1.13346
   D141       1.25502  -0.00001   0.00318  -0.00145   0.00174   1.25677
   D142      -1.82012  -0.00002   0.00275  -0.00124   0.00152  -1.81861
   D143      -2.90986   0.00000   0.00323  -0.00151   0.00172  -2.90813
   D144       0.29818  -0.00002   0.00279  -0.00130   0.00150   0.29968
   D145      -0.84050   0.00000   0.00309  -0.00134   0.00175  -0.83875
   D146       2.36753  -0.00002   0.00265  -0.00114   0.00152   2.36906
   D147      -2.89610   0.00013   0.00159  -0.00082   0.00082  -2.89528
   D148       0.17648   0.00014   0.00204  -0.00102   0.00105   0.17754
   D149       2.84031   0.00003   0.00139  -0.00072   0.00067   2.84098
   D150      -0.06041   0.00000   0.00086  -0.00108  -0.00022  -0.06064
   D151      -0.23224   0.00002   0.00095  -0.00052   0.00044  -0.23181
   D152      -3.13297   0.00000   0.00042  -0.00089  -0.00046  -3.13343
   D153       1.73006   0.00014  -0.00052   0.00038   0.00006   1.73012
   D154      -2.73601   0.00012  -0.00032   0.00042   0.00004  -2.73597
   D155      -0.37932   0.00014  -0.00096   0.00074  -0.00032  -0.37964
         Item               Value     Threshold  Converged?
 Maximum Force            0.000228     0.000450     YES
 RMS     Force            0.000033     0.000300     YES
 Maximum Displacement     0.038761     0.001800     NO 
 RMS     Displacement     0.005490     0.001200     NO 
 Predicted change in Energy=-1.193009D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.162776    0.765649    1.007833
      2          6           0       -4.592783    1.427148   -0.321480
      3          6           0       -4.722107    0.437347   -1.515877
      4          6           0       -3.426046   -0.300199   -1.802003
      5          8           0       -2.456185    0.427844   -2.363896
      6          8           0       -3.269091   -1.518577   -1.489700
      7          6           0       -1.288700    5.021513    1.780585
      8          6           0       -0.842539    4.571941    0.369920
      9          6           0       -0.260144    3.188316    0.363178
     10          6           0       -0.487377    2.084542   -0.441408
     11          7           0        0.703339    2.770219    1.294862
     12          6           0        1.027480    1.465820    1.042498
     13          7           0        0.323346    1.020331   -0.010032
     14          6           0        6.023740    1.199652    1.215164
     15          6           0        5.958596   -0.242743    0.635835
     16          6           0        4.736025   -0.466778   -0.210331
     17          6           0        3.485117   -0.984342    0.088046
     18          7           0        4.635301   -0.037742   -1.543172
     19          6           0        3.367739   -0.284797   -1.999803
     20          7           0        2.639683   -0.853308   -1.026147
     21          1           0       -4.830510   -0.064554    1.272027
     22          1           0       -4.186427    1.494542    1.828315
     23          1           0       -3.141754    0.370858    0.936048
     24          1           0       -5.569177    1.912768   -0.189931
     25          1           0       -3.878870    2.217546   -0.591027
     26          1           0       -5.492863   -0.309957   -1.300317
     27          1           0       -5.012246    0.997398   -2.412871
     28          1           0       -2.014692    4.320975    2.209903
     29          1           0       -1.759639    6.009788    1.732534
     30          1           0       -0.441260    5.106657    2.475271
     31          1           0       -1.698221    4.586279   -0.313627
     32          1           0       -0.114132    5.291817   -0.031135
     33          1           0       -1.171907    1.971411   -1.268516
     34          1           0        1.075508    3.337198    2.045959
     35          1           0        1.745811    0.899703    1.611695
     36          1           0        6.047531    1.953746    0.418424
     37          1           0        5.155267    1.403181    1.853167
     38          1           0        6.928337    1.322102    1.821618
     39          1           0        5.951720   -0.964831    1.459917
     40          1           0        6.867175   -0.446183    0.052664
     41          1           0        3.147407   -1.446385    1.002019
     42          1           0        5.384787    0.375249   -2.085190
     43          1           0        3.016837   -0.039344   -2.989563
     44          8           0       -0.331175   -0.706461   -2.649756
     45          1           0       -0.217825   -1.290785   -3.418363
     46          1           0       -1.482812   -0.123318   -2.575879
     47          6           0       -2.358336   -1.734145    3.237689
     48          1           0       -2.478711   -1.193060    2.294508
     49          1           0       -3.181944   -2.456191    3.322634
     50          1           0       -2.469535   -1.011115    4.055056
     51          6           0       -0.984814   -2.438060    3.328487
     52          1           0       -0.873658   -2.911468    4.312582
     53          1           0       -0.180802   -1.695122    3.237244
     54          6           0       -0.764569   -3.540642    2.247148
     55          1           0       -1.485019   -4.354740    2.393578
     56          1           0        0.244889   -3.955277    2.345043
     57          6           0       -0.915074   -2.945039    0.860588
     58          8           0        0.011184   -2.161221    0.418028
     59          7           0       -2.036801   -3.189290    0.173471
     60          1           0       -2.335317   -2.627302   -0.650362
     61          1           0       -2.734594   -3.807343    0.570834
     62         30           0        0.564470   -0.817650   -0.942698
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1726925      0.1078544      0.0918719
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2960.5633538129 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19701 LenP2D=   74106.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.66D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000171   -0.000095   -0.000013 Ang=   0.02 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48718020     A.U. after    9 cycles
            NFock=  9  Conv=0.44D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19701 LenP2D=   74106.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000005759    0.000005323    0.000017936
      3        6          -0.000015544   -0.000008782   -0.000026015
      4        6          -0.000088952    0.000018716    0.000009979
      5        8           0.000100124    0.000104053   -0.000100198
      6        8          -0.000006372    0.000019170    0.000019794
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000001199    0.000005910   -0.000017737
      9        6          -0.000033204   -0.000007537   -0.000124292
     10        6           0.000005267    0.000025938    0.000036504
     11        7           0.000032462   -0.000003161    0.000056661
     12        6          -0.000048650   -0.000039606    0.000010172
     13        7           0.000100962   -0.000049983   -0.000010045
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000004374    0.000056729    0.000012413
     16        6          -0.000002032   -0.000069760    0.000031897
     17        6           0.000043623    0.000032750   -0.000038208
     18        7          -0.000005685    0.000078051   -0.000002593
     19        6           0.000003925   -0.000032190   -0.000015900
     20        7          -0.000030586   -0.000018101    0.000013045
     21        1           0.000011950    0.000011673    0.000000788
     22        1          -0.000002041    0.000003728   -0.000002743
     23        1           0.000005041    0.000007072    0.000007301
     24        1          -0.000002024    0.000000592    0.000004802
     25        1          -0.000004412   -0.000007875    0.000001011
     26        1           0.000001387    0.000008800    0.000001362
     27        1           0.000007570   -0.000009147    0.000012415
     28        1           0.000035566    0.000004785   -0.000008367
     29        1           0.000021825   -0.000050231    0.000013386
     30        1          -0.000005823    0.000003260   -0.000007551
     31        1           0.000013431   -0.000000991    0.000017859
     32        1           0.000000436    0.000001758    0.000015239
     33        1          -0.000018636   -0.000018022    0.000040976
     34        1          -0.000008596    0.000009644   -0.000003501
     35        1          -0.000024758    0.000030512   -0.000002372
     36        1           0.000001236    0.000013559   -0.000011690
     37        1          -0.000012464    0.000010275    0.000008243
     38        1          -0.000010681    0.000004745   -0.000005186
     39        1           0.000001208    0.000006871    0.000001901
     40        1           0.000000894    0.000005178   -0.000002428
     41        1           0.000000983   -0.000031472   -0.000008676
     42        1           0.000013114   -0.000023080   -0.000000968
     43        1          -0.000004216    0.000001325   -0.000000006
     44        8           0.000029230    0.000031351   -0.000054818
     45        1          -0.000005777   -0.000020469   -0.000017435
     46        1          -0.000025794   -0.000073065    0.000122026
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000004497   -0.000008901    0.000032139
     49        1           0.000006982    0.000000333    0.000002069
     50        1          -0.000003414   -0.000016288   -0.000010102
     51        6          -0.000045114    0.000005758    0.000000694
     52        1           0.000005282    0.000008097   -0.000018363
     53        1          -0.000036344   -0.000011183   -0.000005111
     54        6           0.000017269    0.000002694    0.000000745
     55        1           0.000026174    0.000033083   -0.000014055
     56        1          -0.000019455    0.000011514   -0.000009719
     57        6          -0.000113455   -0.000179258   -0.000040222
     58        8           0.000120290    0.000306840    0.000116405
     59        7          -0.000078262   -0.000112980   -0.000022589
     60        1           0.000005543   -0.000061549    0.000032986
     61        1           0.000024033    0.000035568   -0.000013149
     62       30          -0.000001498   -0.000077666   -0.000046699
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000306840 RMS     0.000043714

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000233158 RMS     0.000035646
 Search for a local minimum.
 Step number  98 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   79   80   81   82   83
                                                     84   85   86   87   88
                                                     89   90   91   92   93
                                                     94   95   96   97   98
 DE=  1.08D-06 DEPred=-1.19D-06 R=-9.09D-01
 Trust test=-9.09D-01 RLast= 2.65D-02 DXMaxT set to 1.41D-01
 ITU= -1 -1 -1  0  1  1  0  0  0  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0  0 -1  0  0  0  0  0  0 -1  1  1  1  1  1  1  1
 ITU=  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1
 ITU=  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00003   0.00049   0.00094   0.00221   0.00237
     Eigenvalues ---    0.00263   0.00270   0.00299   0.00348   0.00352
     Eigenvalues ---    0.00524   0.00700   0.00783   0.00973   0.01120
     Eigenvalues ---    0.01307   0.01544   0.01642   0.01889   0.02074
     Eigenvalues ---    0.02204   0.02232   0.02357   0.02392   0.02501
     Eigenvalues ---    0.02630   0.02674   0.02806   0.02900   0.03160
     Eigenvalues ---    0.03315   0.03376   0.03614   0.03721   0.03751
     Eigenvalues ---    0.03877   0.04068   0.04231   0.04301   0.04514
     Eigenvalues ---    0.04655   0.04718   0.04815   0.05031   0.05242
     Eigenvalues ---    0.05329   0.05361   0.05377   0.05457   0.05472
     Eigenvalues ---    0.05516   0.05553   0.05580   0.05609   0.05620
     Eigenvalues ---    0.05719   0.06496   0.07517   0.07810   0.08450
     Eigenvalues ---    0.08618   0.08665   0.08932   0.09167   0.09466
     Eigenvalues ---    0.09551   0.10027   0.11639   0.11728   0.12454
     Eigenvalues ---    0.12555   0.12852   0.12912   0.13248   0.13674
     Eigenvalues ---    0.13862   0.14727   0.15052   0.15740   0.15768
     Eigenvalues ---    0.15867   0.15925   0.15962   0.15979   0.15994
     Eigenvalues ---    0.16004   0.16012   0.16022   0.16035   0.16067
     Eigenvalues ---    0.16078   0.16086   0.16133   0.16266   0.16504
     Eigenvalues ---    0.16522   0.17241   0.17730   0.17818   0.19209
     Eigenvalues ---    0.19771   0.20756   0.21246   0.21748   0.22521
     Eigenvalues ---    0.22674   0.22938   0.22948   0.23642   0.23933
     Eigenvalues ---    0.24243   0.24729   0.25039   0.26086   0.27314
     Eigenvalues ---    0.27943   0.28468   0.28993   0.29440   0.29626
     Eigenvalues ---    0.30113   0.30948   0.32534   0.32593   0.33479
     Eigenvalues ---    0.34268   0.35884   0.36761   0.36890   0.36920
     Eigenvalues ---    0.36959   0.37119   0.37172   0.37204   0.37215
     Eigenvalues ---    0.37220   0.37223   0.37230   0.37238   0.37241
     Eigenvalues ---    0.37249   0.37252   0.37258   0.37267   0.37277
     Eigenvalues ---    0.37280   0.37315   0.37366   0.37422   0.37699
     Eigenvalues ---    0.37771   0.37848   0.38377   0.40369   0.41934
     Eigenvalues ---    0.43087   0.43862   0.45798   0.47276   0.47565
     Eigenvalues ---    0.47713   0.47839   0.48902   0.50415   0.51275
     Eigenvalues ---    0.57382   0.57802   0.59703   0.60024   0.61203
     Eigenvalues ---    0.64268   0.66720   0.84302   2.645181000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   3.06D-05 Eigenvector:
                          D66       D68       D69       D71       D67
   1                    0.32984   0.31789   0.29134   0.27940   0.27809
                          D70       D40       D44       D42       D41
   1                    0.23960  -0.21408  -0.21257  -0.20833  -0.18654
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    98   97   96   95   94
 RFO step:  Lambda=-5.98770642D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    3.17700   -1.48846   -0.24281    2.32950   -2.77523
 Iteration  1 RMS(Cart)=  0.04456802 RMS(Int)=  0.00062879
 Iteration  2 RMS(Cart)=  0.00122236 RMS(Int)=  0.00000714
 Iteration  3 RMS(Cart)=  0.00000200 RMS(Int)=  0.00000712
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000712
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438   0.00002   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00003   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00001   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383   0.00005   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117  -0.00009   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691  -0.00003   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00002   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00005   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00000   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908  -0.00007   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324  -0.00003   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00002   0.00000   0.00000   0.00000   6.28752
    R1        2.92118   0.00000   0.00018   0.00009   0.00026   2.92143
    R2        2.07432  -0.00002  -0.00003  -0.00001  -0.00004   2.07428
    R3        2.07443   0.00000  -0.00003   0.00005   0.00002   2.07445
    R4        2.07311   0.00000  -0.00008   0.00005  -0.00002   2.07309
    R5        2.94155   0.00001  -0.00007   0.00047   0.00040   2.94195
    R6        2.07567   0.00000  -0.00003   0.00006   0.00003   2.07570
    R7        2.07617  -0.00001   0.00001  -0.00006  -0.00005   2.07612
    R8        2.86941   0.00000   0.00003  -0.00037  -0.00034   2.86907
    R9        2.06922  -0.00001  -0.00004   0.00005   0.00000   2.06923
   R10        2.07219  -0.00002   0.00001  -0.00022  -0.00021   2.07198
   R11        2.52574   0.00007  -0.00077   0.00089   0.00011   2.52585
   R12        2.39527   0.00000   0.00028  -0.00031  -0.00004   2.39523
   R13        2.15145   0.00003  -0.00045  -0.00367  -0.00412   2.14733
   R14        6.83492   0.00003   0.00563   0.00320   0.00884   6.84376
   R15        2.92215   0.00004  -0.00027  -0.00029  -0.00056   2.92159
   R16        2.07193  -0.00003   0.00018  -0.00010   0.00007   2.07200
   R17        2.07076  -0.00006  -0.00008  -0.00045  -0.00053   2.07023
   R18        2.07697  -0.00001   0.00016   0.00022   0.00039   2.07736
   R19        2.83689   0.00004   0.00029   0.00057   0.00086   2.83774
   R20        2.06977  -0.00002   0.00007   0.00001   0.00008   2.06986
   R21        2.07839   0.00000   0.00001   0.00004   0.00005   2.07844
   R22        2.61665  -0.00001   0.00019  -0.00016   0.00002   2.61667
   R23        2.65312   0.00004  -0.00036   0.00040   0.00005   2.65317
   R24        2.65633   0.00003  -0.00040  -0.00009  -0.00049   2.65584
   R25        2.04011  -0.00002  -0.00009  -0.00039  -0.00048   2.03962
   R26        2.58431   0.00002   0.00022   0.00047   0.00069   2.58500
   R27        1.91238   0.00000  -0.00001  -0.00003  -0.00004   1.91234
   R28        2.53680   0.00000   0.00001  -0.00018  -0.00017   2.53663
   R29        2.03571  -0.00003   0.00002   0.00003   0.00005   2.03576
   R30        3.92143   0.00001  -0.00029   0.00151   0.00122   3.92265
   R31        2.93995  -0.00003   0.00017  -0.00078  -0.00061   2.93934
   R32        2.07356   0.00002  -0.00004   0.00031   0.00027   2.07383
   R33        2.07243   0.00002   0.00000   0.00004   0.00004   2.07248
   R34        2.07102  -0.00001  -0.00008   0.00005  -0.00003   2.07099
   R35        2.84143   0.00000   0.00006  -0.00007  -0.00001   2.84142
   R36        2.07058   0.00000   0.00001  -0.00002  -0.00001   2.07057
   R37        2.07611   0.00000  -0.00005   0.00016   0.00012   2.07623
   R38        2.61962  -0.00001   0.00006  -0.00024  -0.00017   2.61945
   R39        2.65282   0.00002  -0.00027   0.00051   0.00024   2.65305
   R40        2.65461   0.00000  -0.00002  -0.00016  -0.00018   2.65443
   R41        2.03782   0.00000  -0.00004  -0.00008  -0.00012   2.03770
   R42        2.58848   0.00002  -0.00004  -0.00003  -0.00007   2.58842
   R43        1.91420   0.00000  -0.00003  -0.00003  -0.00006   1.91414
   R44        2.53623   0.00001  -0.00007   0.00011   0.00004   2.53628
   R45        2.03793   0.00000  -0.00004   0.00002  -0.00003   2.03790
   R46        3.92533   0.00001  -0.00112   0.00034  -0.00078   3.92455
   R47        1.83706   0.00000   0.00000   0.00024   0.00023   1.83729
   R48        2.44337   0.00001   0.00055   0.00672   0.00727   2.45063
   R49        3.64898   0.00002   0.00027  -0.00037  -0.00010   3.64888
   R50        2.06738  -0.00003   0.00005   0.00004   0.00010   2.06747
   R51        2.07603  -0.00001   0.00001   0.00031   0.00033   2.07636
   R52        2.07287  -0.00002   0.00011   0.00004   0.00015   2.07302
   R53        2.92163  -0.00007   0.00028  -0.00026   0.00002   2.92165
   R54        2.07433  -0.00002   0.00004   0.00012   0.00016   2.07449
   R55        2.07588  -0.00003   0.00014  -0.00006   0.00008   2.07596
   R56        2.94791  -0.00001  -0.00017   0.00016  -0.00001   2.94790
   R57        2.07289  -0.00004   0.00013  -0.00021  -0.00008   2.07281
   R58        2.07053  -0.00002   0.00013  -0.00005   0.00007   2.07061
   R59        2.86588  -0.00006   0.00013  -0.00036  -0.00023   2.86564
   R60        2.44074   0.00023  -0.00063   0.00069   0.00006   2.44079
   R61        2.52832   0.00006  -0.00013   0.00032   0.00018   2.52851
   R62        3.76188   0.00000   0.00000   0.00082   0.00083   3.76270
   R63        1.96717  -0.00006   0.00036  -0.00077  -0.00041   1.96676
   R64        1.91488  -0.00004   0.00003  -0.00022  -0.00019   1.91470
    A1        1.94057   0.00001  -0.00008   0.00060   0.00052   1.94109
    A2        1.93115  -0.00001   0.00009  -0.00060  -0.00050   1.93065
    A3        1.93545   0.00001  -0.00009   0.00007  -0.00002   1.93543
    A4        1.88514   0.00000   0.00001  -0.00006  -0.00005   1.88510
    A5        1.88571   0.00000   0.00001  -0.00002  -0.00001   1.88569
    A6        1.88379   0.00000   0.00005   0.00001   0.00006   1.88385
    A7        1.99418   0.00000  -0.00030   0.00077   0.00048   1.99466
    A8        1.91079   0.00000   0.00005  -0.00015  -0.00011   1.91068
    A9        1.91567   0.00000   0.00011  -0.00024  -0.00013   1.91555
   A10        1.87462   0.00000   0.00004  -0.00038  -0.00034   1.87428
   A11        1.89990   0.00000   0.00007  -0.00012  -0.00005   1.89984
   A12        1.86392   0.00000   0.00005   0.00007   0.00013   1.86404
   A13        1.96334  -0.00001   0.00012   0.00008   0.00023   1.96356
   A14        1.91920  -0.00002  -0.00005  -0.00076  -0.00081   1.91838
   A15        1.90169   0.00002  -0.00003   0.00014   0.00010   1.90179
   A16        1.88222   0.00001  -0.00017   0.00018   0.00001   1.88223
   A17        1.89630   0.00000   0.00004   0.00005   0.00008   1.89638
   A18        1.90007   0.00000   0.00009   0.00032   0.00042   1.90049
   A19        2.01973   0.00006   0.00040   0.00037   0.00077   2.02050
   A20        2.12488  -0.00002  -0.00061   0.00034  -0.00026   2.12462
   A21        2.13805  -0.00004   0.00023  -0.00075  -0.00053   2.13752
   A22        2.02080   0.00000   0.00026  -0.00315  -0.00287   2.01793
   A23        1.48323   0.00003  -0.00105   0.00106   0.00001   1.48323
   A24        1.94174  -0.00001   0.00008   0.00045   0.00053   1.94228
   A25        1.92432   0.00001   0.00013  -0.00024  -0.00011   1.92420
   A26        1.95698   0.00000   0.00025  -0.00028  -0.00003   1.95695
   A27        1.88477   0.00001  -0.00010   0.00019   0.00009   1.88486
   A28        1.88867   0.00000  -0.00005   0.00053   0.00048   1.88915
   A29        1.86421  -0.00001  -0.00035  -0.00066  -0.00101   1.86320
   A30        1.96491   0.00003   0.00070   0.00158   0.00227   1.96718
   A31        1.91783   0.00000  -0.00010   0.00009  -0.00001   1.91783
   A32        1.91076  -0.00003  -0.00015  -0.00080  -0.00094   1.90982
   A33        1.88846  -0.00001  -0.00017  -0.00009  -0.00025   1.88820
   A34        1.92270   0.00000  -0.00021  -0.00084  -0.00104   1.92167
   A35        1.85591   0.00001  -0.00013  -0.00003  -0.00016   1.85575
   A36        2.30992   0.00007  -0.00060  -0.00029  -0.00089   2.30903
   A37        2.13853  -0.00004   0.00067   0.00060   0.00127   2.13980
   A38        1.83468  -0.00003  -0.00007  -0.00027  -0.00034   1.83435
   A39        1.90767   0.00004   0.00006   0.00041   0.00047   1.90813
   A40        2.25592  -0.00001   0.00006  -0.00033  -0.00027   2.25565
   A41        2.11938  -0.00003  -0.00017  -0.00018  -0.00034   2.11904
   A42        1.90100   0.00000   0.00009  -0.00007   0.00001   1.90102
   A43        2.18715  -0.00001   0.00005  -0.00048  -0.00044   2.18671
   A44        2.19467   0.00001  -0.00012   0.00050   0.00038   2.19505
   A45        1.91441   0.00002  -0.00016   0.00001  -0.00015   1.91426
   A46        2.16735  -0.00003  -0.00009  -0.00070  -0.00078   2.16657
   A47        2.20142   0.00001   0.00025   0.00069   0.00094   2.20236
   A48        1.86700  -0.00003   0.00008  -0.00009  -0.00001   1.86699
   A49        2.21386   0.00000   0.00050  -0.00075  -0.00024   2.21362
   A50        2.19614   0.00003  -0.00099   0.00057  -0.00041   2.19572
   A51        1.94732   0.00000  -0.00010   0.00050   0.00040   1.94771
   A52        1.93429   0.00001  -0.00009   0.00056   0.00047   1.93476
   A53        1.92220   0.00001  -0.00010   0.00006  -0.00004   1.92216
   A54        1.88814  -0.00001  -0.00003  -0.00070  -0.00074   1.88740
   A55        1.88296   0.00000   0.00014  -0.00073  -0.00059   1.88237
   A56        1.88703  -0.00001   0.00020   0.00026   0.00046   1.88749
   A57        1.96248  -0.00001   0.00041   0.00070   0.00112   1.96360
   A58        1.90836   0.00000  -0.00010   0.00006  -0.00004   1.90833
   A59        1.91210   0.00000  -0.00019   0.00003  -0.00017   1.91194
   A60        1.89648   0.00001  -0.00014  -0.00097  -0.00111   1.89536
   A61        1.92423   0.00000  -0.00015   0.00018   0.00003   1.92426
   A62        1.85707   0.00000   0.00015  -0.00005   0.00010   1.85718
   A63        2.30259   0.00002  -0.00024   0.00080   0.00057   2.30316
   A64        2.14970  -0.00002   0.00039  -0.00067  -0.00028   2.14942
   A65        1.82732   0.00000  -0.00003  -0.00003  -0.00006   1.82726
   A66        1.91509   0.00002   0.00000   0.00018   0.00017   1.91527
   A67        2.24592   0.00000  -0.00027  -0.00016  -0.00044   2.24548
   A68        2.12202  -0.00002   0.00027   0.00001   0.00028   2.12230
   A69        1.90475  -0.00001   0.00008  -0.00019  -0.00011   1.90464
   A70        2.18898   0.00000   0.00021  -0.00001   0.00020   2.18918
   A71        2.18934   0.00001  -0.00025   0.00017  -0.00007   2.18927
   A72        1.91405   0.00000   0.00000   0.00010   0.00009   1.91413
   A73        2.17245   0.00000   0.00001   0.00026   0.00028   2.17273
   A74        2.19656   0.00000   0.00001  -0.00039  -0.00038   2.19618
   A75        1.86339  -0.00001  -0.00005  -0.00005  -0.00009   1.86330
   A76        2.17852   0.00003   0.00075   0.00556   0.00633   2.18485
   A77        2.16980  -0.00003   0.00009  -0.00499  -0.00488   2.16492
   A78        2.00437   0.00003  -0.00050   0.00022  -0.00032   2.00405
   A79        2.22720   0.00001  -0.00115  -0.00218  -0.00338   2.22382
   A80        1.96990  -0.00002   0.00059  -0.00032   0.00029   1.97019
   A81        1.06773  -0.00001  -0.00262  -0.00705  -0.00965   1.05809
   A82        3.00354   0.00005  -0.00119  -0.00020  -0.00138   3.00216
   A83        1.88519   0.00001  -0.00031   0.00023  -0.00008   1.88511
   A84        1.88100   0.00000   0.00022  -0.00009   0.00013   1.88113
   A85        1.95365   0.00000   0.00001  -0.00056  -0.00055   1.95310
   A86        1.87508   0.00000   0.00038  -0.00054  -0.00017   1.87491
   A87        1.94147  -0.00001   0.00001   0.00077   0.00078   1.94226
   A88        1.92453   0.00001  -0.00028   0.00017  -0.00011   1.92442
   A89        1.91662   0.00001   0.00008   0.00100   0.00108   1.91770
   A90        1.91498  -0.00003  -0.00015  -0.00099  -0.00114   1.91384
   A91        1.98944   0.00003  -0.00005   0.00033   0.00028   1.98972
   A92        1.86714   0.00001   0.00001  -0.00039  -0.00037   1.86677
   A93        1.87793  -0.00001   0.00020   0.00005   0.00025   1.87818
   A94        1.89348   0.00000  -0.00009  -0.00004  -0.00013   1.89335
   A95        1.91697   0.00002   0.00024   0.00018   0.00042   1.91739
   A96        1.91305   0.00000   0.00004  -0.00019  -0.00016   1.91289
   A97        1.92002  -0.00002  -0.00042   0.00013  -0.00028   1.91973
   A98        1.88844   0.00000  -0.00024  -0.00010  -0.00034   1.88809
   A99        1.92660  -0.00001   0.00001  -0.00064  -0.00064   1.92596
   A100       1.89836   0.00001   0.00038   0.00063   0.00101   1.89937
   A101       2.07196  -0.00013  -0.00023  -0.00042  -0.00066   2.07130
   A102       2.07265  -0.00007   0.00000  -0.00018  -0.00017   2.07248
   A103       2.13658   0.00020   0.00016   0.00055   0.00071   2.13729
   A104       2.57387   0.00017  -0.00078  -0.00959  -0.01035   2.56351
   A105       2.15113   0.00003  -0.00055  -0.00092  -0.00147   2.14966
   A106       2.07980  -0.00001  -0.00003  -0.00002  -0.00005   2.07974
   A107       2.02879  -0.00002   0.00003   0.00014   0.00017   2.02896
   A108       1.72070   0.00000   0.00297   0.00061   0.00356   1.72427
   A109       1.86757  -0.00002  -0.00058   0.00020  -0.00038   1.86719
   A110       1.83204  -0.00002  -0.00454  -0.01137  -0.01593   1.81611
   A111       2.01403  -0.00002  -0.00363  -0.00895  -0.01259   2.00144
   A112       1.86873  -0.00001   0.00155   0.00246   0.00400   1.87272
   A113       2.11091   0.00006   0.00383   0.01375   0.01761   2.12852
    D1       -0.94886   0.00000  -0.00205   0.00340   0.00135  -0.94750
    D2        1.15419   0.00000  -0.00217   0.00332   0.00116   1.15535
    D3       -3.08837   0.00000  -0.00201   0.00319   0.00118  -3.08719
    D4       -3.04374   0.00000  -0.00208   0.00348   0.00140  -3.04234
    D5       -0.94070   0.00000  -0.00219   0.00340   0.00121  -0.93948
    D6        1.09993   0.00000  -0.00204   0.00327   0.00123   1.10115
    D7        1.14961   0.00001  -0.00215   0.00382   0.00167   1.15128
    D8       -3.03053   0.00001  -0.00226   0.00374   0.00148  -3.02905
    D9       -0.98990   0.00001  -0.00211   0.00360   0.00150  -0.98841
   D10       -1.02063   0.00000  -0.00214  -0.00071  -0.00285  -1.02348
   D11        1.07749   0.00000  -0.00230  -0.00095  -0.00325   1.07424
   D12       -3.12450   0.00000  -0.00224  -0.00092  -0.00317  -3.12767
   D13        3.13949   0.00000  -0.00204  -0.00074  -0.00278   3.13671
   D14       -1.04558   0.00000  -0.00220  -0.00098  -0.00318  -1.04876
   D15        1.03562   0.00000  -0.00214  -0.00095  -0.00310   1.03252
   D16        1.12746   0.00000  -0.00215  -0.00057  -0.00272   1.12474
   D17       -3.05762   0.00000  -0.00231  -0.00081  -0.00312  -3.06074
   D18       -0.97642   0.00000  -0.00225  -0.00078  -0.00304  -0.97945
   D19       -1.26562  -0.00002  -0.00196  -0.01348  -0.01543  -1.28105
   D20        1.84215  -0.00002  -0.00146  -0.01468  -0.01613   1.82602
   D21        2.89823   0.00000  -0.00186  -0.01270  -0.01456   2.88367
   D22       -0.27719  -0.00001  -0.00136  -0.01390  -0.01526  -0.29245
   D23        0.84135  -0.00001  -0.00189  -0.01321  -0.01511   0.82625
   D24       -2.33406  -0.00001  -0.00140  -0.01441  -0.01581  -2.34987
   D25        3.13836  -0.00002  -0.00113  -0.00500  -0.00613   3.13223
   D26        0.03087  -0.00002  -0.00161  -0.00381  -0.00543   0.02544
   D27        2.97922  -0.00001   0.00126   0.00389   0.00511   2.98433
   D28       -0.19850  -0.00001   0.00179   0.00263   0.00439  -0.19411
   D29       -1.52104  -0.00001  -0.00070   0.00369   0.00299  -1.51806
   D30        1.04297   0.00002   0.00166   0.00624   0.00791   1.05088
   D31       -0.99378   0.00001  -0.00267   0.00583   0.00316  -0.99062
   D32        1.11236   0.00001  -0.00248   0.00684   0.00435   1.11671
   D33       -3.13866   0.00001  -0.00278   0.00639   0.00361  -3.13505
   D34       -3.08443   0.00000  -0.00269   0.00547   0.00278  -3.08165
   D35       -0.97829   0.00000  -0.00250   0.00647   0.00397  -0.97432
   D36        1.05388   0.00000  -0.00280   0.00603   0.00323   1.05711
   D37        1.12407   0.00000  -0.00250   0.00664   0.00414   1.12821
   D38       -3.05298   0.00000  -0.00231   0.00764   0.00533  -3.04765
   D39       -1.02081   0.00000  -0.00261   0.00720   0.00459  -1.01622
   D40        2.30227   0.00001   0.01189   0.03388   0.04577   2.34804
   D41       -0.82669   0.00002   0.01041   0.02949   0.03989  -0.78680
   D42        0.17936   0.00000   0.01168   0.03281   0.04449   0.22385
   D43       -2.94960   0.00001   0.01020   0.02842   0.03862  -2.91098
   D44       -1.84275   0.00000   0.01204   0.03334   0.04539  -1.79736
   D45        1.31148   0.00001   0.01056   0.02895   0.03951   1.35099
   D46       -3.13338  -0.00001  -0.00151  -0.00583  -0.00733  -3.14072
   D47       -0.01433  -0.00001  -0.00298  -0.01085  -0.01383  -0.02816
   D48       -0.00282  -0.00002  -0.00022  -0.00199  -0.00220  -0.00502
   D49        3.11623  -0.00002  -0.00169  -0.00701  -0.00870   3.10753
   D50        3.13180   0.00000   0.00154   0.00387   0.00540   3.13720
   D51        0.01789   0.00000   0.00117   0.00594   0.00711   0.02500
   D52       -0.00012   0.00001   0.00040   0.00051   0.00091   0.00079
   D53       -3.11403   0.00001   0.00004   0.00258   0.00262  -3.11141
   D54        0.00478   0.00003  -0.00005   0.00277   0.00272   0.00751
   D55       -3.02243   0.00001   0.00350   0.00521   0.00870  -3.01373
   D56       -3.11635   0.00003   0.00128   0.00734   0.00862  -3.10773
   D57        0.13962   0.00001   0.00483   0.00977   0.01460   0.15422
   D58        0.00317   0.00001  -0.00045   0.00123   0.00078   0.00394
   D59        3.14039   0.00000   0.00042   0.00224   0.00267  -3.14013
   D60        3.11692   0.00001  -0.00008  -0.00087  -0.00096   3.11597
   D61       -0.02904   0.00000   0.00079   0.00014   0.00093  -0.02810
   D62       -0.00483  -0.00003   0.00031  -0.00243  -0.00212  -0.00695
   D63        3.02387  -0.00001  -0.00307  -0.00494  -0.00801   3.01586
   D64        3.14124  -0.00002  -0.00059  -0.00346  -0.00405   3.13718
   D65       -0.11325   0.00000  -0.00397  -0.00597  -0.00994  -0.12319
   D66        2.23426   0.00000  -0.01730  -0.05284  -0.07016   2.16410
   D67        0.14016   0.00003  -0.01441  -0.04331  -0.05771   0.08245
   D68       -2.12303  -0.00002  -0.01588  -0.05297  -0.06885  -2.19188
   D69       -0.77228  -0.00001  -0.01321  -0.04990  -0.06313  -0.83541
   D70       -2.86638   0.00002  -0.01031  -0.04037  -0.05067  -2.91706
   D71        1.15361  -0.00003  -0.01179  -0.05003  -0.06181   1.09180
   D72       -1.04828   0.00000  -0.00014  -0.00487  -0.00501  -1.05329
   D73        3.12677   0.00000  -0.00017  -0.00414  -0.00431   3.12247
   D74        1.09785   0.00000  -0.00018  -0.00413  -0.00431   1.09354
   D75        1.05701   0.00000  -0.00031  -0.00504  -0.00535   1.05166
   D76       -1.05112   0.00000  -0.00034  -0.00431  -0.00465  -1.05577
   D77       -3.08005   0.00000  -0.00035  -0.00430  -0.00465  -3.08470
   D78       -3.13887   0.00000  -0.00018  -0.00432  -0.00450   3.13981
   D79        1.03618   0.00000  -0.00021  -0.00359  -0.00380   1.03238
   D80       -0.99275   0.00000  -0.00022  -0.00358  -0.00381  -0.99655
   D81       -1.64168   0.00001   0.00111  -0.02623  -0.02512  -1.66680
   D82        1.39455  -0.00001   0.00301  -0.02473  -0.02173   1.37283
   D83        0.47327   0.00000   0.00116  -0.02637  -0.02521   0.44806
   D84       -2.77368  -0.00001   0.00305  -0.02487  -0.02182  -2.79550
   D85        2.50220   0.00001   0.00117  -0.02688  -0.02571   2.47649
   D86       -0.74475   0.00000   0.00307  -0.02539  -0.02232  -0.76708
   D87        3.03385  -0.00003   0.00171   0.00137   0.00308   3.03694
   D88       -0.12670  -0.00001   0.00151   0.00274   0.00425  -0.12244
   D89       -0.01661  -0.00002   0.00006   0.00011   0.00017  -0.01644
   D90        3.10603   0.00000  -0.00015   0.00149   0.00134   3.10737
   D91       -3.05079   0.00001  -0.00117  -0.00172  -0.00289  -3.05368
   D92        0.10623   0.00002  -0.00462   0.00008  -0.00453   0.10170
   D93        0.00983   0.00000   0.00027  -0.00052  -0.00025   0.00958
   D94       -3.11633   0.00001  -0.00318   0.00129  -0.00189  -3.11822
   D95        0.01751   0.00003  -0.00036   0.00033  -0.00003   0.01747
   D96       -2.73910   0.00005  -0.00254   0.00042  -0.00211  -2.74121
   D97       -3.10671   0.00001  -0.00017  -0.00093  -0.00110  -3.10781
   D98        0.41987   0.00003  -0.00234  -0.00084  -0.00318   0.41669
   D99        0.00077   0.00001  -0.00052   0.00075   0.00024   0.00101
   D100       3.12624   0.00000   0.00029  -0.00095  -0.00065   3.12559
   D101       3.12693   0.00001   0.00294  -0.00106   0.00189   3.12881
   D102      -0.03079  -0.00001   0.00375  -0.00276   0.00100  -0.02980
   D103      -0.01100  -0.00002   0.00053  -0.00066  -0.00012  -0.01113
   D104       2.74803  -0.00003   0.00284   0.00218   0.00503   2.75305
   D105      -3.13619  -0.00001  -0.00029   0.00107   0.00077  -3.13542
   D106      -0.37716  -0.00001   0.00201   0.00390   0.00592  -0.37124
   D107       1.20651  -0.00001  -0.00312   0.00210  -0.00104   1.20547
   D108      -3.09535  -0.00004  -0.00345  -0.00064  -0.00408  -3.09943
   D109      -0.68962   0.00002   0.00026   0.01349   0.01376  -0.67586
   D110      -1.48461   0.00001  -0.00566   0.00057  -0.00510  -1.48970
   D111       0.49672  -0.00002  -0.00598  -0.00217  -0.00814   0.48858
   D112       2.90244   0.00004  -0.00227   0.01196   0.00970   2.91215
   D113      -0.80523   0.00000  -0.00098  -0.00462  -0.00564  -0.81087
   D114       1.87891   0.00004  -0.00372  -0.01065  -0.01437   1.86454
   D115       2.91790   0.00003   0.00595   0.01083   0.01677   2.93467
   D116       0.16580  -0.00001   0.00869   0.01650   0.02519   0.19099
   D117       2.83756   0.00004   0.00470   0.01497   0.01967   2.85723
   D118       0.94308   0.00006   0.00322   0.01843   0.02163   0.96472
   D119      -1.35323   0.00003   0.00062   0.00928   0.00991  -1.34332
   D120      -0.75404   0.00008   0.00178   0.00917   0.01096  -0.74308
   D121      -2.64852   0.00011   0.00030   0.01263   0.01293  -2.63559
   D122       1.33835   0.00008  -0.00230   0.00348   0.00120   1.33956
   D123       3.07476  -0.00001   0.00173  -0.00842  -0.00670   3.06806
   D124       1.02721   0.00000   0.00175  -0.00796  -0.00621   1.02100
   D125      -1.10007   0.00000   0.00201  -0.00739  -0.00539  -1.10546
   D126      -1.09757  -0.00001   0.00134  -0.00798  -0.00664  -1.10421
   D127       3.13806   0.00000   0.00136  -0.00752  -0.00615   3.13191
   D128       1.01078   0.00000   0.00162  -0.00695  -0.00533   1.00545
   D129       0.98092  -0.00001   0.00164  -0.00806  -0.00642   0.97450
   D130      -1.06663   0.00000   0.00166  -0.00759  -0.00593  -1.07256
   D131       3.08928   0.00000   0.00192  -0.00703  -0.00511   3.08417
   D132      -1.11840  -0.00001  -0.00285  -0.01126  -0.01411  -1.13251
   D133       3.09223  -0.00002  -0.00273  -0.01113  -0.01385   3.07838
   D134       1.00563  -0.00003  -0.00296  -0.01186  -0.01482   0.99082
   D135       1.01141   0.00001  -0.00264  -0.00973  -0.01237   0.99904
   D136      -1.06115   0.00000  -0.00251  -0.00959  -0.01211  -1.07325
   D137       3.13544  -0.00001  -0.00274  -0.01033  -0.01307   3.12237
   D138       3.02569   0.00001  -0.00257  -0.01017  -0.01274   3.01295
   D139       0.95313   0.00000  -0.00244  -0.01004  -0.01248   0.94065
   D140      -1.13346  -0.00001  -0.00267  -0.01077  -0.01344  -1.14691
   D141       1.25677   0.00000  -0.00468  -0.00775  -0.01244   1.24433
   D142      -1.81861  -0.00002  -0.00348  -0.00708  -0.01056  -1.82917
   D143      -2.90813   0.00000  -0.00465  -0.00787  -0.01252  -2.92065
   D144       0.29968  -0.00002  -0.00345  -0.00719  -0.01064   0.28904
   D145      -0.83875   0.00000  -0.00471  -0.00798  -0.01269  -0.85145
   D146       2.36906  -0.00002  -0.00350  -0.00731  -0.01082   2.35824
   D147      -2.89528   0.00015  -0.00281  -0.00265  -0.00547  -2.90075
   D148       0.17754   0.00016  -0.00407  -0.00338  -0.00746   0.17008
   D149       2.84098   0.00003  -0.00339  -0.00250  -0.00589   2.83509
   D150      -0.06064   0.00001  -0.00067   0.00147   0.00080  -0.05984
   D151      -0.23181   0.00002  -0.00212  -0.00176  -0.00389  -0.23569
   D152      -3.13343   0.00001   0.00060   0.00220   0.00280  -3.13063
   D153       1.73012   0.00017   0.00255  -0.00352  -0.00098   1.72914
   D154      -2.73597   0.00015   0.00456  -0.00634  -0.00179  -2.73776
   D155      -0.37964   0.00017   0.00484  -0.00323   0.00160  -0.37803
         Item               Value     Threshold  Converged?
 Maximum Force            0.000231     0.000450     YES
 RMS     Force            0.000035     0.000300     YES
 Maximum Displacement     0.317166     0.001800     NO 
 RMS     Displacement     0.044638     0.001200     NO 
 Predicted change in Energy=-7.165417D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.148976    0.779901    0.997828
      2          6           0       -4.570117    1.446261   -0.332055
      3          6           0       -4.700203    0.459847   -1.529441
      4          6           0       -3.406294   -0.281339   -1.814960
      5          8           0       -2.438539    0.439399   -2.389886
      6          8           0       -3.248278   -1.496228   -1.489950
      7          6           0       -1.277366    5.037325    1.771154
      8          6           0       -0.811886    4.567142    0.373839
      9          6           0       -0.264564    3.168815    0.385213
     10          6           0       -0.467980    2.081684   -0.447922
     11          7           0        0.632161    2.715415    1.365787
     12          6           0        0.942348    1.407436    1.112422
     13          7           0        0.293560    0.993901    0.012465
     14          6           0        6.037460    1.222255    1.190928
     15          6           0        5.960110   -0.223966    0.623625
     16          6           0        4.733121   -0.447950   -0.216130
     17          6           0        3.488541   -0.979041    0.084502
     18          7           0        4.620877   -0.007299   -1.544386
     19          6           0        3.352919   -0.261370   -1.995935
     20          7           0        2.635491   -0.845181   -1.023412
     21          1           0       -4.821106   -0.048139    1.257548
     22          1           0       -4.173522    1.507426    1.819510
     23          1           0       -3.129203    0.381244    0.929909
     24          1           0       -5.544507    1.936705   -0.203429
     25          1           0       -3.850921    2.233372   -0.597034
     26          1           0       -5.473758   -0.285312   -1.316482
     27          1           0       -4.986868    1.022976   -2.425488
     28          1           0       -2.028210    4.357058    2.190301
     29          1           0       -1.723938    6.035570    1.706001
     30          1           0       -0.442799    5.109386    2.483017
     31          1           0       -1.651311    4.599983   -0.329021
     32          1           0       -0.056194    5.265752   -0.014205
     33          1           0       -1.109748    1.993789   -1.311256
     34          1           0        0.969720    3.262690    2.147205
     35          1           0        1.611153    0.816882    1.716143
     36          1           0        6.068348    1.969907    0.388185
     37          1           0        5.170389    1.439225    1.826444
     38          1           0        6.942973    1.341943    1.796538
     39          1           0        5.950870   -0.939278    1.453565
     40          1           0        6.865360   -0.438437    0.039113
     41          1           0        3.160245   -1.451445    0.996531
     42          1           0        5.362998    0.418637   -2.086459
     43          1           0        2.993592   -0.009413   -2.981011
     44          8           0       -0.313600   -0.702650   -2.658044
     45          1           0       -0.194982   -1.286676   -3.426234
     46          1           0       -1.467982   -0.115271   -2.593789
     47          6           0       -2.339215   -1.720844    3.222297
     48          1           0       -2.433536   -1.168432    2.282664
     49          1           0       -3.180907   -2.423971    3.288938
     50          1           0       -2.444957   -1.002959    4.045012
     51          6           0       -0.983536   -2.456998    3.324988
     52          1           0       -0.892908   -2.936813    4.308180
     53          1           0       -0.162280   -1.731724    3.245473
     54          6           0       -0.776372   -3.559413    2.240904
     55          1           0       -1.507607   -4.364441    2.383644
     56          1           0        0.227303   -3.987814    2.339422
     57          6           0       -0.917911   -2.957881    0.856094
     58          8           0        0.012495   -2.173682    0.422924
     59          7           0       -2.037051   -3.195971    0.162437
     60          1           0       -2.331022   -2.625940   -0.657221
     61          1           0       -2.738928   -3.812786    0.554239
     62         30           0        0.560396   -0.830522   -0.941021
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1724341      0.1082256      0.0922359
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2962.8326203963 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19708 LenP2D=   74185.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.001648    0.000767   -0.000015 Ang=  -0.21 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48718814     A.U. after   11 cycles
            NFock= 11  Conv=0.52D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19708 LenP2D=   74185.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000022793   -0.000051101    0.000047885
      3        6          -0.000010803    0.000026195   -0.000082558
      4        6           0.000030197   -0.000053412    0.000162831
      5        8           0.000068035   -0.000071646   -0.000138798
      6        8          -0.000013640   -0.000063719    0.000076245
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000003818   -0.000017123    0.000063147
      9        6          -0.000083535   -0.000018558   -0.000057113
     10        6           0.000123376   -0.000021726   -0.000085873
     11        7           0.000070393   -0.000077822   -0.000028964
     12        6          -0.000042208    0.000221894   -0.000008930
     13        7          -0.000053106   -0.000155740    0.000208462
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000033262   -0.000024473   -0.000028432
     16        6           0.000030307   -0.000038424    0.000012147
     17        6          -0.000025683    0.000098068    0.000035291
     18        7          -0.000065847    0.000049845   -0.000007898
     19        6           0.000016038    0.000051261   -0.000027940
     20        7           0.000044445   -0.000082367   -0.000004675
     21        1           0.000014160    0.000012728   -0.000039941
     22        1          -0.000008999    0.000022835    0.000011460
     23        1          -0.000052396   -0.000007452   -0.000034882
     24        1          -0.000000769   -0.000014774   -0.000006916
     25        1           0.000006317   -0.000008620    0.000017500
     26        1          -0.000019791   -0.000001696   -0.000010312
     27        1          -0.000007986    0.000020647    0.000007059
     28        1           0.000007082    0.000035403   -0.000019698
     29        1          -0.000044158    0.000066717   -0.000009359
     30        1          -0.000033208    0.000016854   -0.000052918
     31        1           0.000021263    0.000015397   -0.000007905
     32        1          -0.000004607   -0.000009586   -0.000005957
     33        1          -0.000010803    0.000051597    0.000016216
     34        1          -0.000018720    0.000000894   -0.000003585
     35        1          -0.000009612   -0.000059620   -0.000032104
     36        1          -0.000011743   -0.000033579    0.000024478
     37        1           0.000026516   -0.000027195   -0.000020587
     38        1           0.000003710   -0.000006393    0.000005495
     39        1           0.000019204   -0.000010265   -0.000000692
     40        1          -0.000001847   -0.000012366    0.000004603
     41        1          -0.000001934   -0.000017379    0.000003312
     42        1           0.000026077   -0.000052071   -0.000006158
     43        1          -0.000006792    0.000002771   -0.000006591
     44        8          -0.000132107   -0.000143351   -0.000092342
     45        1          -0.000006229    0.000033416   -0.000027709
     46        1           0.000068643    0.000137198    0.000160793
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000000024   -0.000007384    0.000020490
     49        1           0.000118340    0.000070051    0.000014751
     50        1           0.000005191   -0.000036783   -0.000046508
     51        6           0.000063225    0.000036720   -0.000006724
     52        1          -0.000036476    0.000024767   -0.000093249
     53        1          -0.000028816   -0.000068393    0.000001316
     54        6          -0.000004430   -0.000057521    0.000050049
     55        1           0.000007997    0.000022738    0.000026754
     56        1          -0.000015135    0.000024303   -0.000020535
     57        6          -0.000191596   -0.000092351    0.000209744
     58        8           0.000102981    0.000048021   -0.000289662
     59        7          -0.000029955    0.000140027   -0.000099331
     60        1           0.000044271   -0.000011590    0.000012042
     61        1           0.000002882   -0.000057534    0.000002657
     62       30           0.000075301    0.000252495    0.000088806
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000289662 RMS     0.000064676

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000201957 RMS     0.000046396
 Search for a local minimum.
 Step number  99 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   80   81   82   83   84
                                                     85   86   87   88   89
                                                     90   91   92   93   94
                                                     95   96   97   98   99
 DE= -7.95D-06 DEPred=-7.17D-06 R= 1.11D+00
 TightC=F SS=  1.41D+00  RLast= 2.18D-01 DXNew= 2.3726D-01 6.5418D-01
 Trust test= 1.11D+00 RLast= 2.18D-01 DXMaxT set to 2.37D-01
 ITU=  1 -1 -1 -1  0  1  1  0  0  0  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0  0 -1  0  0  0  0  0  0 -1  1  1  1  1  1  1
 ITU=  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1
 ITU=  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00007   0.00044   0.00109   0.00213   0.00229
     Eigenvalues ---    0.00257   0.00267   0.00300   0.00342   0.00345
     Eigenvalues ---    0.00513   0.00600   0.00792   0.00949   0.00974
     Eigenvalues ---    0.01266   0.01523   0.01623   0.01786   0.01939
     Eigenvalues ---    0.02192   0.02220   0.02330   0.02384   0.02431
     Eigenvalues ---    0.02531   0.02648   0.02778   0.02851   0.03201
     Eigenvalues ---    0.03296   0.03365   0.03630   0.03716   0.03752
     Eigenvalues ---    0.03891   0.04053   0.04222   0.04325   0.04541
     Eigenvalues ---    0.04630   0.04715   0.04853   0.05018   0.05230
     Eigenvalues ---    0.05311   0.05357   0.05380   0.05456   0.05464
     Eigenvalues ---    0.05526   0.05554   0.05578   0.05607   0.05642
     Eigenvalues ---    0.05717   0.06365   0.07381   0.07743   0.08484
     Eigenvalues ---    0.08657   0.08712   0.08915   0.09130   0.09471
     Eigenvalues ---    0.09539   0.09874   0.11618   0.11708   0.12448
     Eigenvalues ---    0.12553   0.12839   0.12929   0.13182   0.13693
     Eigenvalues ---    0.13777   0.14686   0.15042   0.15684   0.15766
     Eigenvalues ---    0.15860   0.15922   0.15941   0.15967   0.15989
     Eigenvalues ---    0.16001   0.16009   0.16013   0.16036   0.16054
     Eigenvalues ---    0.16069   0.16092   0.16123   0.16218   0.16479
     Eigenvalues ---    0.16562   0.17117   0.17360   0.17662   0.19181
     Eigenvalues ---    0.19615   0.20489   0.21089   0.21764   0.22491
     Eigenvalues ---    0.22687   0.22915   0.22942   0.23626   0.23829
     Eigenvalues ---    0.24275   0.24685   0.25062   0.25947   0.26958
     Eigenvalues ---    0.27934   0.28467   0.28946   0.29376   0.29606
     Eigenvalues ---    0.30153   0.30818   0.32503   0.32584   0.33490
     Eigenvalues ---    0.34342   0.35802   0.36815   0.36849   0.36946
     Eigenvalues ---    0.37022   0.37117   0.37157   0.37199   0.37213
     Eigenvalues ---    0.37218   0.37221   0.37230   0.37238   0.37240
     Eigenvalues ---    0.37244   0.37252   0.37255   0.37261   0.37271
     Eigenvalues ---    0.37279   0.37311   0.37353   0.37397   0.37645
     Eigenvalues ---    0.37741   0.37812   0.38240   0.40151   0.41655
     Eigenvalues ---    0.43214   0.43871   0.45989   0.47266   0.47569
     Eigenvalues ---    0.47714   0.47834   0.48879   0.50358   0.51161
     Eigenvalues ---    0.56297   0.57230   0.59466   0.60030   0.60564
     Eigenvalues ---    0.61255   0.66560   0.80493   2.396341000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   6.92D-05 Eigenvector:
                          D66       D68       D69       D71       D67
   1                    0.33609   0.32288   0.29730   0.28409   0.28256
                          D70       D40       D44       D42       D41
   1                    0.24377  -0.20655  -0.20572  -0.20097  -0.17878
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    99   98   97   96   95
 RFO step:  Lambda=-1.29910843D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    0.83740   -4.48395    7.18323   -3.08896    0.55228
 Iteration  1 RMS(Cart)=  0.04847561 RMS(Int)=  0.00079800
 Iteration  2 RMS(Cart)=  0.00149159 RMS(Int)=  0.00007939
 New curvilinear step failed, DQL= 1.88D-05 SP=-2.49D-02.
 ITry= 1 IFail=1 DXMaxC= 3.54D-01 DCOld= 1.00D+10 DXMaxT= 2.37D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04415057 RMS(Int)=  0.00066273
 Iteration  2 RMS(Cart)=  0.00123624 RMS(Int)=  0.00006743
 New curvilinear step failed, DQL= 1.49D-05 SP=-2.35D-02.
 ITry= 2 IFail=1 DXMaxC= 3.22D-01 DCOld= 1.00D+10 DXMaxT= 2.37D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03982391 RMS(Int)=  0.00053996
 Iteration  2 RMS(Cart)=  0.00100497 RMS(Int)=  0.00005663
 New curvilinear step failed, DQL= 1.18D-05 SP=-2.09D-02.
 ITry= 3 IFail=1 DXMaxC= 2.89D-01 DCOld= 1.00D+10 DXMaxT= 2.37D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03549710 RMS(Int)=  0.00042974
 Iteration  2 RMS(Cart)=  0.00079774 RMS(Int)=  0.00004699
 New curvilinear step failed, DQL= 9.37D-06 SP=-1.74D-02.
 ITry= 4 IFail=1 DXMaxC= 2.56D-01 DCOld= 1.00D+10 DXMaxT= 2.37D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03117220 RMS(Int)=  0.00033212
 Iteration  2 RMS(Cart)=  0.00061450 RMS(Int)=  0.00003851
 New curvilinear step failed, DQL= 7.45D-06 SP=-1.35D-02.
 ITry= 5 IFail=1 DXMaxC= 2.23D-01 DCOld= 1.00D+10 DXMaxT= 2.37D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02685224 RMS(Int)=  0.00024712
 Iteration  2 RMS(Cart)=  0.00045523 RMS(Int)=  0.00003119
 New curvilinear step failed, DQL= 5.92D-06 SP=-9.53D-03.
 ITry= 6 IFail=1 DXMaxC= 1.91D-01 DCOld= 1.00D+10 DXMaxT= 2.37D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02254225 RMS(Int)=  0.00017479
 Iteration  2 RMS(Cart)=  0.00031990 RMS(Int)=  0.00002503
 New curvilinear step failed, DQL= 4.71D-06 SP=-6.03D-03.
 ITry= 7 IFail=1 DXMaxC= 1.59D-01 DCOld= 1.00D+10 DXMaxT= 2.37D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01824990 RMS(Int)=  0.00011519
 Iteration  2 RMS(Cart)=  0.00020844 RMS(Int)=  0.00002002
 New curvilinear step failed, DQL= 3.75D-06 SP=-3.33D-03.
 ITry= 8 IFail=1 DXMaxC= 1.26D-01 DCOld= 1.00D+10 DXMaxT= 2.37D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01399799 RMS(Int)=  0.00006846
 Iteration  2 RMS(Cart)=  0.00012092 RMS(Int)=  0.00001614
 Iteration  3 RMS(Cart)=  0.00000030 RMS(Int)=  0.00001614
 ITry= 9 IFail=0 DXMaxC= 9.44D-02 DCOld= 1.00D+10 DXMaxT= 2.37D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438  -0.00003   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105  -0.00001   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00002   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383  -0.00007   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00014   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691  -0.00006   0.00000   0.00000   0.00000   3.25691
   X14       10.67115   0.00002   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937  -0.00010   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560  -0.00001   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00009   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00004   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752  -0.00007   0.00000   0.00000   0.00000   6.28752
    R1        2.92143  -0.00009   0.00000   0.00012   0.00003   2.92147
    R2        2.07428  -0.00003   0.00000   0.00006   0.00001   2.07430
    R3        2.07445   0.00002   0.00003   0.00009   0.00004   2.07449
    R4        2.07309  -0.00005  -0.00005  -0.00022  -0.00010   2.07299
    R5        2.94195  -0.00004   0.00004   0.00031   0.00011   2.94206
    R6        2.07570  -0.00001   0.00004   0.00002   0.00004   2.07575
    R7        2.07612   0.00000   0.00002  -0.00003   0.00001   2.07613
    R8        2.86907   0.00002   0.00019  -0.00036   0.00012   2.86919
    R9        2.06923   0.00001   0.00000   0.00007   0.00001   2.06924
   R10        2.07198   0.00000   0.00000  -0.00024  -0.00004   2.07194
   R11        2.52585   0.00010  -0.00050   0.00002  -0.00050   2.52535
   R12        2.39523   0.00005   0.00009  -0.00012   0.00006   2.39529
   R13        2.14733  -0.00012  -0.00094  -0.00343  -0.00163   2.14570
   R14        6.84376   0.00000   0.00615   0.00954   0.00807   6.85183
   R15        2.92159  -0.00003  -0.00007  -0.00078  -0.00020   2.92139
   R16        2.07200  -0.00003  -0.00007   0.00009  -0.00007   2.07194
   R17        2.07023   0.00008   0.00010  -0.00016   0.00005   2.07028
   R18        2.07736  -0.00006  -0.00003   0.00014   0.00002   2.07738
   R19        2.83774  -0.00004  -0.00005   0.00052   0.00008   2.83783
   R20        2.06986  -0.00001  -0.00001   0.00008   0.00001   2.06986
   R21        2.07844  -0.00001  -0.00001   0.00003  -0.00001   2.07844
   R22        2.61667  -0.00006  -0.00007  -0.00001  -0.00009   2.61658
   R23        2.65317   0.00001  -0.00014  -0.00003  -0.00013   2.65304
   R24        2.65584   0.00000  -0.00014  -0.00044  -0.00023   2.65561
   R25        2.03962  -0.00001  -0.00006  -0.00045  -0.00015   2.03947
   R26        2.58500  -0.00010   0.00001   0.00025   0.00009   2.58509
   R27        1.91234  -0.00001  -0.00001  -0.00005  -0.00002   1.91232
   R28        2.53663  -0.00005  -0.00012  -0.00019  -0.00015   2.53648
   R29        2.03576   0.00001   0.00002   0.00011   0.00004   2.03581
   R30        3.92265  -0.00007  -0.00139   0.00022  -0.00133   3.92132
   R31        2.93934   0.00003   0.00017  -0.00026   0.00009   2.93943
   R32        2.07383  -0.00004  -0.00005   0.00006  -0.00002   2.07380
   R33        2.07248  -0.00004  -0.00007  -0.00011  -0.00008   2.07240
   R34        2.07099   0.00001   0.00005  -0.00001   0.00003   2.07102
   R35        2.84142  -0.00002  -0.00003  -0.00004  -0.00003   2.84139
   R36        2.07057   0.00000  -0.00001   0.00005   0.00000   2.07058
   R37        2.07623   0.00000  -0.00004   0.00010  -0.00002   2.07622
   R38        2.61945  -0.00002   0.00002  -0.00013   0.00000   2.61945
   R39        2.65305   0.00002  -0.00019   0.00021  -0.00015   2.65291
   R40        2.65443   0.00000  -0.00011  -0.00017  -0.00013   2.65430
   R41        2.03770   0.00001  -0.00003  -0.00008  -0.00004   2.03766
   R42        2.58842  -0.00002  -0.00002  -0.00019  -0.00005   2.58837
   R43        1.91414   0.00001   0.00000  -0.00004  -0.00001   1.91413
   R44        2.53628   0.00002   0.00007   0.00006   0.00008   2.53636
   R45        2.03790   0.00001  -0.00003   0.00000  -0.00003   2.03788
   R46        3.92455  -0.00001  -0.00115  -0.00086  -0.00130   3.92325
   R47        1.83729  -0.00002   0.00004   0.00025   0.00008   1.83737
   R48        2.45063  -0.00012   0.00070   0.00536   0.00177   2.45240
   R49        3.64888  -0.00003  -0.00001   0.00052   0.00009   3.64896
   R50        2.06747  -0.00002   0.00000   0.00006   0.00001   2.06748
   R51        2.07636  -0.00014   0.00005  -0.00032  -0.00001   2.07635
   R52        2.07302  -0.00006   0.00002  -0.00004   0.00002   2.07304
   R53        2.92165  -0.00005   0.00010   0.00019   0.00013   2.92178
   R54        2.07449  -0.00009  -0.00005  -0.00005  -0.00006   2.07442
   R55        2.07596  -0.00007   0.00010  -0.00025   0.00005   2.07600
   R56        2.94790  -0.00004  -0.00014  -0.00015  -0.00017   2.94772
   R57        2.07281  -0.00002   0.00001  -0.00002   0.00001   2.07281
   R58        2.07061  -0.00003   0.00008  -0.00001   0.00008   2.07069
   R59        2.86564   0.00003  -0.00014   0.00003  -0.00014   2.86550
   R60        2.44079   0.00018   0.00008   0.00005   0.00008   2.44087
   R61        2.52851   0.00003   0.00020  -0.00029   0.00014   2.52865
   R62        3.76270  -0.00008   0.00033   0.00027   0.00038   3.76308
   R63        1.96676  -0.00002  -0.00035  -0.00001  -0.00035   1.96641
   R64        1.91470   0.00003  -0.00007   0.00002  -0.00006   1.91463
    A1        1.94109  -0.00005  -0.00017   0.00040  -0.00009   1.94100
    A2        1.93065   0.00001   0.00009  -0.00028   0.00003   1.93068
    A3        1.93543  -0.00002  -0.00007  -0.00031  -0.00013   1.93530
    A4        1.88510   0.00002   0.00010   0.00004   0.00011   1.88521
    A5        1.88569   0.00001  -0.00014  -0.00023  -0.00019   1.88551
    A6        1.88385   0.00003   0.00020   0.00040   0.00028   1.88413
    A7        1.99466  -0.00004  -0.00001   0.00029   0.00006   1.99472
    A8        1.91068   0.00001  -0.00001   0.00013   0.00001   1.91069
    A9        1.91555   0.00001  -0.00011  -0.00020  -0.00015   1.91539
   A10        1.87428   0.00001   0.00011  -0.00032   0.00004   1.87432
   A11        1.89984   0.00002  -0.00004   0.00001  -0.00004   1.89980
   A12        1.86404   0.00000   0.00008   0.00009   0.00009   1.86414
   A13        1.96356  -0.00005   0.00003  -0.00098  -0.00017   1.96340
   A14        1.91838  -0.00001  -0.00001  -0.00078  -0.00016   1.91822
   A15        1.90179   0.00002   0.00001   0.00032   0.00007   1.90186
   A16        1.88223   0.00003  -0.00012   0.00037  -0.00005   1.88218
   A17        1.89638   0.00002   0.00005   0.00056   0.00016   1.89654
   A18        1.90049  -0.00001   0.00005   0.00057   0.00016   1.90065
   A19        2.02050  -0.00010  -0.00002  -0.00004  -0.00003   2.02047
   A20        2.12462   0.00005  -0.00030  -0.00011  -0.00032   2.12430
   A21        2.13752   0.00005   0.00031   0.00014   0.00033   2.13786
   A22        2.01793  -0.00001   0.00081  -0.00106   0.00059   2.01852
   A23        1.48323  -0.00009  -0.00126  -0.00104  -0.00146   1.48178
   A24        1.94228   0.00001  -0.00001   0.00065   0.00012   1.94239
   A25        1.92420   0.00000   0.00002  -0.00021  -0.00002   1.92419
   A26        1.95695   0.00000   0.00014   0.00001   0.00013   1.95708
   A27        1.88486  -0.00002  -0.00004  -0.00031  -0.00008   1.88478
   A28        1.88915   0.00001   0.00003   0.00072   0.00016   1.88932
   A29        1.86320   0.00000  -0.00015  -0.00092  -0.00033   1.86286
   A30        1.96718  -0.00001   0.00000   0.00172   0.00040   1.96757
   A31        1.91783   0.00000   0.00001   0.00017   0.00002   1.91785
   A32        1.90982   0.00002   0.00004  -0.00061  -0.00008   1.90974
   A33        1.88820   0.00001   0.00003  -0.00010  -0.00001   1.88820
   A34        1.92167   0.00000  -0.00001  -0.00088  -0.00020   1.92146
   A35        1.85575  -0.00001  -0.00008  -0.00042  -0.00016   1.85560
   A36        2.30903   0.00003  -0.00016  -0.00060  -0.00032   2.30871
   A37        2.13980  -0.00003   0.00017   0.00078   0.00038   2.14017
   A38        1.83435   0.00000   0.00000  -0.00017  -0.00005   1.83430
   A39        1.90813  -0.00001  -0.00004   0.00024   0.00003   1.90816
   A40        2.25565  -0.00005  -0.00017  -0.00059  -0.00030   2.25535
   A41        2.11904   0.00006   0.00018   0.00020   0.00020   2.11924
   A42        1.90102   0.00000   0.00005  -0.00005   0.00004   1.90106
   A43        2.18671  -0.00001  -0.00004  -0.00043  -0.00012   2.18659
   A44        2.19505   0.00001  -0.00002   0.00044   0.00007   2.19511
   A45        1.91426   0.00002  -0.00012  -0.00002  -0.00013   1.91412
   A46        2.16657   0.00006   0.00006  -0.00035  -0.00001   2.16656
   A47        2.20236  -0.00008   0.00006   0.00038   0.00014   2.20250
   A48        1.86699   0.00000   0.00011   0.00000   0.00010   1.86710
   A49        2.21362  -0.00013  -0.00129  -0.00055  -0.00148   2.21214
   A50        2.19572   0.00013   0.00112  -0.00037   0.00114   2.19686
   A51        1.94771  -0.00001  -0.00011   0.00021  -0.00006   1.94765
   A52        1.93476  -0.00002  -0.00011   0.00024  -0.00006   1.93470
   A53        1.92216   0.00000  -0.00001  -0.00009  -0.00001   1.92215
   A54        1.88740   0.00001   0.00008  -0.00054  -0.00005   1.88736
   A55        1.88237   0.00001   0.00007  -0.00033   0.00001   1.88238
   A56        1.88749   0.00001   0.00009   0.00049   0.00019   1.88768
   A57        1.96360  -0.00002  -0.00013   0.00083   0.00009   1.96369
   A58        1.90833   0.00000   0.00002   0.00004   0.00002   1.90834
   A59        1.91194   0.00002  -0.00003   0.00002  -0.00004   1.91190
   A60        1.89536   0.00001   0.00001  -0.00062  -0.00013   1.89524
   A61        1.92426   0.00000   0.00009  -0.00013   0.00005   1.92431
   A62        1.85718  -0.00001   0.00005  -0.00021   0.00001   1.85718
   A63        2.30316  -0.00001  -0.00036   0.00057  -0.00024   2.30292
   A64        2.14942   0.00001   0.00036  -0.00037   0.00029   2.14971
   A65        1.82726   0.00000   0.00001   0.00001   0.00000   1.82727
   A66        1.91527  -0.00001   0.00003  -0.00001   0.00004   1.91530
   A67        2.24548   0.00001  -0.00022  -0.00039  -0.00030   2.24518
   A68        2.12230   0.00000   0.00019   0.00039   0.00026   2.12256
   A69        1.90464   0.00001   0.00002  -0.00005   0.00001   1.90466
   A70        2.18918  -0.00002   0.00008   0.00008   0.00009   2.18927
   A71        2.18927   0.00000  -0.00008  -0.00002  -0.00009   2.18918
   A72        1.91413  -0.00003   0.00000  -0.00001   0.00000   1.91413
   A73        2.17273   0.00002   0.00001   0.00030   0.00007   2.17280
   A74        2.19618   0.00001   0.00000  -0.00028  -0.00006   2.19612
   A75        1.86330   0.00002  -0.00006   0.00008  -0.00005   1.86325
   A76        2.18485  -0.00002  -0.00007   0.00591   0.00114   2.18599
   A77        2.16492   0.00000  -0.00033  -0.00405  -0.00113   2.16379
   A78        2.00405   0.00005  -0.00018  -0.00021  -0.00021   2.00384
   A79        2.22382   0.00005   0.00008  -0.00254  -0.00040   2.22342
   A80        1.97019  -0.00012   0.00094  -0.00114   0.00069   1.97087
   A81        1.05809   0.00001  -0.00142  -0.00774  -0.00299   1.05510
   A82        3.00216   0.00016  -0.00016   0.00072  -0.00004   3.00212
   A83        1.88511   0.00001  -0.00021   0.00001  -0.00021   1.88489
   A84        1.88113  -0.00001   0.00020   0.00003   0.00020   1.88133
   A85        1.95310   0.00000   0.00015  -0.00060   0.00004   1.95313
   A86        1.87491   0.00000   0.00009   0.00004   0.00009   1.87500
   A87        1.94226  -0.00003  -0.00010   0.00072   0.00005   1.94230
   A88        1.92442   0.00001  -0.00012  -0.00019  -0.00016   1.92427
   A89        1.91770  -0.00005   0.00000   0.00069   0.00014   1.91785
   A90        1.91384   0.00000  -0.00027  -0.00028  -0.00032   1.91352
   A91        1.98972   0.00010   0.00043  -0.00005   0.00041   1.99013
   A92        1.86677   0.00002   0.00000  -0.00041  -0.00009   1.86669
   A93        1.87818  -0.00002  -0.00017   0.00040  -0.00009   1.87809
   A94        1.89335  -0.00005  -0.00001  -0.00038  -0.00008   1.89327
   A95        1.91739   0.00001   0.00019   0.00038   0.00028   1.91766
   A96        1.91289  -0.00004  -0.00010  -0.00021  -0.00014   1.91275
   A97        1.91973   0.00002   0.00012  -0.00079  -0.00005   1.91968
   A98        1.88809   0.00001  -0.00011  -0.00025  -0.00016   1.88793
   A99        1.92596   0.00001   0.00003  -0.00015   0.00000   1.92596
   A100       1.89937  -0.00002  -0.00015   0.00103   0.00007   1.89944
   A101       2.07130   0.00002  -0.00026  -0.00014  -0.00030   2.07100
   A102       2.07248   0.00015   0.00006   0.00004   0.00007   2.07255
   A103       2.13729  -0.00017   0.00020  -0.00002   0.00020   2.13749
   A104       2.56351  -0.00006   0.00170  -0.00786   0.00013   2.56364
   A105       2.14966  -0.00003  -0.00010  -0.00198  -0.00050   2.14916
   A106       2.07974   0.00001  -0.00009   0.00027  -0.00004   2.07970
   A107       2.02896   0.00003  -0.00031   0.00112  -0.00009   2.02887
   A108       1.72427  -0.00002   0.00247   0.00452   0.00348   1.72775
   A109       1.86719   0.00008   0.00061  -0.00011   0.00053   1.86772
   A110       1.81611   0.00003  -0.00100  -0.01436  -0.00387   1.81224
   A111       2.00144   0.00005  -0.00135  -0.01201  -0.00375   1.99769
   A112       1.87272   0.00010   0.00189   0.00468   0.00281   1.87553
   A113       2.12852  -0.00020  -0.00178   0.01453   0.00115   2.12966
    D1       -0.94750   0.00001  -0.00120  -0.00078  -0.00136  -0.94886
    D2        1.15535   0.00000  -0.00108  -0.00091  -0.00126   1.15410
    D3       -3.08719   0.00001  -0.00106  -0.00085  -0.00123  -3.08842
    D4       -3.04234   0.00001  -0.00127  -0.00091  -0.00146  -3.04380
    D5       -0.93948   0.00000  -0.00115  -0.00103  -0.00136  -0.94084
    D6        1.10115   0.00001  -0.00113  -0.00097  -0.00132   1.09983
    D7        1.15128  -0.00002  -0.00154  -0.00101  -0.00174   1.14954
    D8       -3.02905  -0.00003  -0.00141  -0.00114  -0.00164  -3.03069
    D9       -0.98841  -0.00002  -0.00139  -0.00108  -0.00161  -0.99002
   D10       -1.02348  -0.00001  -0.00086  -0.00069  -0.00100  -1.02447
   D11        1.07424  -0.00001  -0.00100  -0.00140  -0.00128   1.07296
   D12       -3.12767  -0.00001  -0.00094  -0.00098  -0.00114  -3.12881
   D13        3.13671   0.00000  -0.00092  -0.00081  -0.00108   3.13563
   D14       -1.04876   0.00000  -0.00106  -0.00152  -0.00136  -1.05012
   D15        1.03252   0.00000  -0.00100  -0.00110  -0.00122   1.03130
   D16        1.12474  -0.00001  -0.00104  -0.00074  -0.00119   1.12355
   D17       -3.06074  -0.00001  -0.00118  -0.00145  -0.00147  -3.06221
   D18       -0.97945  -0.00002  -0.00112  -0.00103  -0.00133  -0.98078
   D19       -1.28105  -0.00005  -0.00199  -0.02045  -0.00608  -1.28713
   D20        1.82602  -0.00001  -0.00239  -0.02066  -0.00652   1.81950
   D21        2.88367  -0.00004  -0.00192  -0.01911  -0.00574   2.87792
   D22       -0.29245   0.00001  -0.00231  -0.01932  -0.00618  -0.29863
   D23        0.82625  -0.00005  -0.00193  -0.02029  -0.00599   0.82026
   D24       -2.34987  -0.00001  -0.00233  -0.02050  -0.00643  -2.35630
   D25        3.13223   0.00003  -0.00201  -0.00627  -0.00328   3.12895
   D26        0.02544  -0.00001  -0.00160  -0.00605  -0.00282   0.02262
   D27        2.98433  -0.00011   0.00180   0.00408   0.00262   2.98695
   D28       -0.19411  -0.00007   0.00137   0.00385   0.00215  -0.19197
   D29       -1.51806   0.00004  -0.00270   0.01489   0.00028  -1.51778
   D30        1.05088   0.00005   0.00074   0.00722   0.00218   1.05306
   D31       -0.99062  -0.00001  -0.00231   0.00286  -0.00172  -0.99233
   D32        1.11671  -0.00001  -0.00227   0.00400  -0.00145   1.11526
   D33       -3.13505  -0.00001  -0.00233   0.00324  -0.00167  -3.13672
   D34       -3.08165   0.00001  -0.00227   0.00296  -0.00168  -3.08333
   D35       -0.97432   0.00001  -0.00222   0.00410  -0.00141  -0.97573
   D36        1.05711   0.00000  -0.00228   0.00334  -0.00164   1.05547
   D37        1.12821   0.00001  -0.00218   0.00425  -0.00133   1.12688
   D38       -3.04765   0.00001  -0.00214   0.00539  -0.00106  -3.04871
   D39       -1.01622   0.00001  -0.00220   0.00464  -0.00129  -1.01751
   D40        2.34804  -0.00001   0.00292   0.03987   0.01087   2.35890
   D41       -0.78680  -0.00002   0.00210   0.03509   0.00909  -0.77770
   D42        0.22385  -0.00001   0.00288   0.03862   0.01059   0.23444
   D43       -2.91098  -0.00002   0.00206   0.03384   0.00882  -2.90216
   D44       -1.79736   0.00000   0.00296   0.03965   0.01089  -1.78647
   D45        1.35099  -0.00001   0.00215   0.03487   0.00912   1.36011
   D46       -3.14072   0.00003  -0.00028  -0.00549  -0.00137   3.14110
   D47       -0.02816   0.00000  -0.00157  -0.01196  -0.00397  -0.03213
   D48       -0.00502   0.00003   0.00043  -0.00132   0.00018  -0.00485
   D49        3.10753   0.00000  -0.00086  -0.00779  -0.00242   3.10511
   D50        3.13720  -0.00001  -0.00029   0.00496   0.00070   3.13790
   D51        0.02500   0.00000  -0.00011   0.00633   0.00116   0.02616
   D52        0.00079  -0.00002  -0.00092   0.00130  -0.00066   0.00013
   D53       -3.11141   0.00000  -0.00073   0.00268  -0.00020  -3.11161
   D54        0.00751  -0.00003   0.00021   0.00086   0.00037   0.00788
   D55       -3.01373  -0.00002   0.00058   0.00888   0.00232  -3.01140
   D56       -3.10773  -0.00001   0.00139   0.00675   0.00274  -3.10499
   D57        0.15422   0.00001   0.00175   0.01476   0.00469   0.15891
   D58        0.00394  -0.00001   0.00109  -0.00081   0.00093   0.00487
   D59       -3.14013   0.00001   0.00084   0.00227   0.00129  -3.13883
   D60        3.11597  -0.00002   0.00091  -0.00222   0.00046   3.11643
   D61       -0.02810  -0.00001   0.00065   0.00087   0.00083  -0.02728
   D62       -0.00695   0.00002  -0.00080  -0.00002  -0.00079  -0.00775
   D63        3.01586  -0.00001  -0.00137  -0.00794  -0.00295   3.01291
   D64        3.13718   0.00001  -0.00054  -0.00318  -0.00117   3.13601
   D65       -0.12319  -0.00002  -0.00111  -0.01111  -0.00333  -0.12652
   D66        2.16410  -0.00005  -0.00773  -0.07009  -0.02173   2.14237
   D67        0.08245  -0.00013  -0.00755  -0.05879  -0.01931   0.06315
   D68       -2.19188   0.00005  -0.00516  -0.06735  -0.01863  -2.21050
   D69       -0.83541  -0.00002  -0.00719  -0.06065  -0.01931  -0.85472
   D70       -2.91706  -0.00010  -0.00700  -0.04935  -0.01689  -2.93394
   D71        1.09180   0.00008  -0.00461  -0.05791  -0.01621   1.07559
   D72       -1.05329   0.00001  -0.00027  -0.00371  -0.00100  -1.05429
   D73        3.12247   0.00000  -0.00021  -0.00350  -0.00090   3.12156
   D74        1.09354   0.00001  -0.00026  -0.00329  -0.00090   1.09263
   D75        1.05166   0.00000  -0.00032  -0.00409  -0.00114   1.05052
   D76       -1.05577   0.00000  -0.00026  -0.00388  -0.00105  -1.05682
   D77       -3.08470   0.00000  -0.00031  -0.00366  -0.00105  -3.08575
   D78        3.13981   0.00000  -0.00028  -0.00337  -0.00095   3.13886
   D79        1.03238  -0.00001  -0.00022  -0.00317  -0.00086   1.03152
   D80       -0.99655   0.00000  -0.00027  -0.00295  -0.00086  -0.99741
   D81       -1.66680   0.00001   0.00308  -0.01404   0.00027  -1.66653
   D82        1.37283   0.00001   0.00327  -0.01071   0.00113   1.37395
   D83        0.44806   0.00001   0.00303  -0.01388   0.00026   0.44831
   D84       -2.79550   0.00001   0.00322  -0.01054   0.00112  -2.79439
   D85        2.47649   0.00000   0.00314  -0.01456   0.00022   2.47671
   D86       -0.76708   0.00000   0.00333  -0.01123   0.00108  -0.76599
   D87        3.03694   0.00003   0.00018   0.00380   0.00097   3.03791
   D88       -0.12244  -0.00001   0.00037   0.00346   0.00107  -0.12137
   D89       -0.01644   0.00003   0.00000   0.00094   0.00021  -0.01622
   D90        3.10737  -0.00001   0.00020   0.00060   0.00031   3.10768
   D91       -3.05368  -0.00001  -0.00027  -0.00254  -0.00080  -3.05448
   D92        0.10170   0.00002  -0.00121  -0.00379  -0.00197   0.09973
   D93        0.00958  -0.00001  -0.00015   0.00006  -0.00016   0.00942
   D94       -3.11822   0.00002  -0.00109  -0.00119  -0.00133  -3.11955
   D95        0.01747  -0.00003   0.00015  -0.00161  -0.00019   0.01728
   D96       -2.74121  -0.00003   0.00136  -0.00546   0.00023  -2.74098
   D97       -3.10781   0.00000  -0.00002  -0.00129  -0.00027  -3.10808
   D98        0.41669   0.00000   0.00119  -0.00514   0.00015   0.41684
   D99        0.00101  -0.00001   0.00026  -0.00109   0.00004   0.00105
   D100       3.12559   0.00001   0.00032  -0.00039   0.00026   3.12585
   D101       3.12881  -0.00004   0.00120   0.00017   0.00122   3.13003
   D102      -0.02980  -0.00002   0.00126   0.00087   0.00143  -0.02836
   D103      -0.01113   0.00003  -0.00025   0.00164   0.00009  -0.01104
   D104       2.75305   0.00002  -0.00138   0.00815   0.00029   2.75334
   D105      -3.13542   0.00000  -0.00031   0.00092  -0.00013  -3.13555
   D106      -0.37124   0.00000  -0.00144   0.00744   0.00007  -0.37117
   D107       1.20547  -0.00002  -0.00544  -0.00609  -0.00660   1.19887
   D108      -3.09943   0.00008  -0.00380  -0.00806  -0.00540  -3.10483
   D109      -0.67586  -0.00007  -0.00578   0.00648  -0.00449  -0.68035
   D110      -1.48970  -0.00002  -0.00410  -0.01198  -0.00646  -1.49616
   D111       0.48858   0.00008  -0.00246  -0.01395  -0.00525   0.48333
   D112       2.91215  -0.00007  -0.00444   0.00059  -0.00434   2.90781
   D113      -0.81087  -0.00003   0.00006  -0.00498  -0.00094  -0.81181
   D114       1.86454  -0.00011   0.00251  -0.01524  -0.00056   1.86398
   D115       2.93467  -0.00001   0.00576   0.00287   0.00633   2.94100
   D116       0.19099   0.00002   0.00384   0.01206   0.00626   0.19725
   D117       2.85723   0.00000  -0.00076   0.02266   0.00382   2.86104
   D118       0.96472  -0.00005  -0.00344   0.02301   0.00112   0.96583
   D119      -1.34332  -0.00003  -0.00283   0.01306  -0.00021  -1.34354
   D120      -0.74308  -0.00004   0.00140   0.01278   0.00400  -0.73908
   D121      -2.63559  -0.00009  -0.00128   0.01313   0.00130  -2.63429
   D122       1.33956  -0.00008  -0.00067   0.00318  -0.00003   1.33953
   D123       3.06806   0.00000   0.00027  -0.00374  -0.00048   3.06758
   D124       1.02100   0.00000   0.00043  -0.00349  -0.00027   1.02073
   D125      -1.10546   0.00000   0.00034  -0.00275  -0.00021  -1.10567
   D126      -1.10421   0.00001   0.00003  -0.00364  -0.00070  -1.10491
   D127       3.13191   0.00001   0.00019  -0.00339  -0.00049   3.13142
   D128       1.00545   0.00000   0.00010  -0.00265  -0.00043   1.00503
   D129       0.97450   0.00000   0.00000  -0.00326  -0.00066   0.97385
   D130      -1.07256   0.00000   0.00016  -0.00300  -0.00044  -1.07301
   D131       3.08417   0.00000   0.00007  -0.00227  -0.00038   3.08379
   D132      -1.13251   0.00000  -0.00128  -0.01268  -0.00382  -1.13633
   D133       3.07838   0.00001  -0.00120  -0.01248  -0.00371   3.07467
   D134       0.99082   0.00004  -0.00104  -0.01313  -0.00367   0.98714
   D135       0.99904  -0.00002  -0.00113  -0.01155  -0.00344   0.99561
   D136      -1.07325  -0.00002  -0.00105  -0.01135  -0.00332  -1.07658
   D137       3.12237   0.00002  -0.00088  -0.01200  -0.00329   3.11908
   D138       3.01295  -0.00003  -0.00122  -0.01201  -0.00362   3.00933
   D139       0.94065  -0.00003  -0.00115  -0.01181  -0.00351   0.93715
   D140      -1.14691   0.00000  -0.00098  -0.01245  -0.00347  -1.15038
   D141       1.24433  -0.00006  -0.00209  -0.01427  -0.00495   1.23938
   D142      -1.82917  -0.00006  -0.00200  -0.01225  -0.00446  -1.83363
   D143      -2.92065  -0.00003  -0.00175  -0.01441  -0.00463  -2.92528
   D144       0.28904  -0.00003  -0.00166  -0.01239  -0.00414   0.28489
   D145      -0.85145  -0.00002  -0.00195  -0.01417  -0.00478  -0.85623
   D146       2.35824  -0.00002  -0.00186  -0.01215  -0.00429   2.35395
   D147      -2.90075  -0.00012  -0.00093  -0.00721  -0.00238  -2.90313
   D148       0.17008  -0.00011  -0.00103  -0.00931  -0.00289   0.16719
   D149       2.83509   0.00002  -0.00011  -0.00591  -0.00129   2.83380
   D150      -0.05984  -0.00003   0.00243  -0.00318   0.00179  -0.05805
   D151      -0.23569   0.00002   0.00000  -0.00380  -0.00076  -0.23646
   D152      -3.13063  -0.00004   0.00253  -0.00107   0.00232  -3.12831
   D153       1.72914  -0.00013  -0.00038  -0.00060  -0.00056   1.72858
   D154      -2.73776  -0.00010   0.00261   0.00043   0.00272  -2.73504
   D155      -0.37803  -0.00013   0.00083   0.00248   0.00135  -0.37669
         Item               Value     Threshold  Converged?
 Maximum Force            0.000206     0.000450     YES
 RMS     Force            0.000045     0.000300     YES
 Maximum Displacement     0.094402     0.001800     NO 
 RMS     Displacement     0.013995     0.001200     NO 
 Predicted change in Energy=-2.954776D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.147675    0.780575    0.993158
      2          6           0       -4.561922    1.452114   -0.336304
      3          6           0       -4.692293    0.469395   -1.536767
      4          6           0       -3.399976   -0.275213   -1.820924
      5          8           0       -2.431147    0.441973   -2.397867
      6          8           0       -3.244569   -1.489522   -1.492381
      7          6           0       -1.279870    5.040805    1.765151
      8          6           0       -0.802953    4.566013    0.373381
      9          6           0       -0.265462    3.163898    0.391266
     10          6           0       -0.459311    2.081185   -0.449787
     11          7           0        0.609390    2.701336    1.387102
     12          6           0        0.915858    1.392152    1.135177
     13          7           0        0.286375    0.987066    0.021046
     14          6           0        6.038370    1.232219    1.185387
     15          6           0        5.961973   -0.215232    0.620970
     16          6           0        4.734173   -0.442418   -0.216712
     17          6           0        3.490665   -0.974271    0.086993
     18          7           0        4.619754   -0.005871   -1.546054
     19          6           0        3.351684   -0.263132   -1.995395
     20          7           0        2.636191   -0.845106   -1.020292
     21          1           0       -4.824854   -0.044493    1.249226
     22          1           0       -4.170399    1.506394    1.816427
     23          1           0       -3.130019    0.376445    0.926674
     24          1           0       -5.534676    1.946297   -0.209425
     25          1           0       -3.838531    2.236849   -0.596903
     26          1           0       -5.468683   -0.273872   -1.327507
     27          1           0       -4.974982    1.035836   -2.431961
     28          1           0       -2.041100    4.367276    2.176279
     29          1           0       -1.717180    6.042806    1.694616
     30          1           0       -0.452704    5.106495    2.486223
     31          1           0       -1.634558    4.604276   -0.338450
     32          1           0       -0.038295    5.258954   -0.007182
     33          1           0       -1.086410    2.000122   -1.324393
     34          1           0        0.935188    3.243724    2.176863
     35          1           0        1.568285    0.794879    1.750144
     36          1           0        6.068304    1.978241    0.381111
     37          1           0        5.171320    1.449717    1.820680
     38          1           0        6.944077    1.353854    1.790350
     39          1           0        5.954601   -0.928958    1.452296
     40          1           0        6.866744   -0.429753    0.035750
     41          1           0        3.164323   -1.444124    1.001012
     42          1           0        5.360285    0.420444   -2.089993
     43          1           0        2.990873   -0.014841   -2.980843
     44          8           0       -0.305919   -0.701564   -2.657915
     45          1           0       -0.184460   -1.284688   -3.426402
     46          1           0       -1.461136   -0.113319   -2.597839
     47          6           0       -2.335481   -1.717942    3.218151
     48          1           0       -2.423563   -1.162826    2.279503
     49          1           0       -3.182345   -2.415183    3.280948
     50          1           0       -2.438089   -1.001271    4.042333
     51          6           0       -0.985275   -2.463985    3.322599
     52          1           0       -0.900165   -2.946187    4.305079
     53          1           0       -0.158895   -1.744156    3.246388
     54          6           0       -0.782823   -3.565771    2.237119
     55          1           0       -1.517336   -4.368038    2.378592
     56          1           0        0.219062   -3.998545    2.335227
     57          6           0       -0.921665   -2.961739    0.853207
     58          8           0        0.009693   -2.176596    0.423688
     59          7           0       -2.039628   -3.198244    0.156968
     60          1           0       -2.331981   -2.625744   -0.661311
     61          1           0       -2.743074   -3.814316    0.547037
     62         30           0        0.561774   -0.832427   -0.937872
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1723598      0.1083050      0.0923094
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2963.2569921723 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19706 LenP2D=   74207.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000413    0.000506   -0.000009 Ang=  -0.07 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48719063     A.U. after   10 cycles
            NFock= 10  Conv=0.34D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19706 LenP2D=   74207.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000036164   -0.000044553    0.000059681
      3        6           0.000000118    0.000011345   -0.000120609
      4        6          -0.000140377   -0.000154952    0.000284295
      5        8           0.000165008    0.000067478   -0.000195861
      6        8           0.000034797   -0.000063513    0.000077431
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000007684    0.000001939    0.000083923
      9        6          -0.000031492    0.000018514   -0.000108462
     10        6           0.000079462   -0.000029745   -0.000072697
     11        7           0.000043367   -0.000090450    0.000045810
     12        6           0.000064766    0.000277142   -0.000029476
     13        7          -0.000108784   -0.000186453    0.000208027
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000035531    0.000027510   -0.000023293
     16        6           0.000009228   -0.000073755    0.000076029
     17        6           0.000007474    0.000095673    0.000043371
     18        7          -0.000071966    0.000080233   -0.000046119
     19        6           0.000010384    0.000053004   -0.000037218
     20        7           0.000094617   -0.000025017    0.000016789
     21        1           0.000021517    0.000023152   -0.000035888
     22        1          -0.000009255    0.000019098    0.000004358
     23        1          -0.000047648   -0.000000258   -0.000040349
     24        1           0.000010510   -0.000023166   -0.000012415
     25        1           0.000002603   -0.000005767    0.000015791
     26        1          -0.000030785    0.000003833   -0.000007503
     27        1          -0.000007137    0.000020089    0.000014219
     28        1          -0.000005948    0.000016785   -0.000005185
     29        1          -0.000046196    0.000040531   -0.000014484
     30        1          -0.000019830    0.000015234   -0.000053537
     31        1           0.000013491    0.000019642   -0.000013281
     32        1           0.000007112   -0.000009498    0.000004142
     33        1          -0.000003840    0.000053263    0.000000278
     34        1          -0.000043935   -0.000006238    0.000010436
     35        1          -0.000000131   -0.000064962   -0.000039923
     36        1          -0.000012723   -0.000026252    0.000019545
     37        1           0.000016951   -0.000020595   -0.000016448
     38        1          -0.000003637   -0.000007208    0.000000740
     39        1           0.000021886   -0.000005596    0.000006312
     40        1           0.000000212   -0.000020148   -0.000002437
     41        1          -0.000006695   -0.000020650    0.000002553
     42        1           0.000039772   -0.000082291   -0.000008392
     43        1          -0.000012648    0.000022727   -0.000006777
     44        8          -0.000110865   -0.000166819   -0.000152061
     45        1          -0.000017798    0.000049504    0.000002701
     46        1           0.000091287    0.000095727    0.000170082
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000022135    0.000000258    0.000022267
     49        1           0.000114608    0.000076202    0.000029468
     50        1          -0.000004297   -0.000036218   -0.000059584
     51        6           0.000086438    0.000087153    0.000000419
     52        1          -0.000044835    0.000032406   -0.000067613
     53        1          -0.000031017   -0.000088354    0.000000982
     54        6          -0.000007613   -0.000096072    0.000061812
     55        1           0.000004255    0.000033626    0.000029845
     56        1          -0.000029793    0.000030204   -0.000017065
     57        6          -0.000164402    0.000025441    0.000181826
     58        8           0.000069784   -0.000091561   -0.000340727
     59        7          -0.000004919    0.000227796   -0.000007664
     60        1           0.000068885    0.000060784   -0.000088006
     61        1           0.000011274   -0.000125686    0.000002455
     62       30          -0.000066570    0.000130085    0.000062646
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000340727 RMS     0.000074232

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000347913 RMS     0.000062700
 Search for a local minimum.
 Step number 100 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   80   81   82   83   84
                                                     85   86   87   88   89
                                                     90   91   92   93   94
                                                     95   96   97   98   99
                                                    100
 DE= -2.49D-06 DEPred=-2.95D-06 R= 8.41D-01
 TightC=F SS=  1.41D+00  RLast= 6.20D-02 DXNew= 3.9902D-01 1.8607D-01
 Trust test= 8.41D-01 RLast= 6.20D-02 DXMaxT set to 2.37D-01
 ITU=  1  1 -1 -1 -1  0  1  1  0  0  0  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0  0 -1  0  0  0  0  0  0 -1  1  1  1  1  1
 ITU=  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 ITU= -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00016   0.00047   0.00119   0.00203   0.00230
     Eigenvalues ---    0.00252   0.00263   0.00291   0.00340   0.00348
     Eigenvalues ---    0.00472   0.00589   0.00818   0.00894   0.00932
     Eigenvalues ---    0.01233   0.01474   0.01578   0.01762   0.01871
     Eigenvalues ---    0.02145   0.02224   0.02331   0.02380   0.02431
     Eigenvalues ---    0.02523   0.02642   0.02783   0.02851   0.03057
     Eigenvalues ---    0.03283   0.03364   0.03650   0.03727   0.03765
     Eigenvalues ---    0.03912   0.04050   0.04246   0.04351   0.04549
     Eigenvalues ---    0.04639   0.04716   0.04941   0.05071   0.05233
     Eigenvalues ---    0.05291   0.05354   0.05378   0.05452   0.05461
     Eigenvalues ---    0.05525   0.05554   0.05580   0.05607   0.05656
     Eigenvalues ---    0.05705   0.06392   0.07414   0.07710   0.08470
     Eigenvalues ---    0.08634   0.08660   0.08911   0.09172   0.09468
     Eigenvalues ---    0.09546   0.09844   0.11590   0.11630   0.12438
     Eigenvalues ---    0.12536   0.12838   0.12927   0.13150   0.13577
     Eigenvalues ---    0.13749   0.14451   0.15043   0.15655   0.15726
     Eigenvalues ---    0.15839   0.15909   0.15937   0.15967   0.15987
     Eigenvalues ---    0.15999   0.16006   0.16014   0.16039   0.16049
     Eigenvalues ---    0.16069   0.16091   0.16107   0.16223   0.16468
     Eigenvalues ---    0.16586   0.17106   0.17232   0.17632   0.19111
     Eigenvalues ---    0.19626   0.20509   0.21160   0.21748   0.22514
     Eigenvalues ---    0.22658   0.22923   0.22950   0.23566   0.23757
     Eigenvalues ---    0.24313   0.24601   0.25000   0.25975   0.27091
     Eigenvalues ---    0.27807   0.28478   0.28967   0.29369   0.29649
     Eigenvalues ---    0.30040   0.30848   0.32519   0.32596   0.33547
     Eigenvalues ---    0.34344   0.35883   0.36775   0.36870   0.36935
     Eigenvalues ---    0.36980   0.37125   0.37167   0.37202   0.37213
     Eigenvalues ---    0.37219   0.37221   0.37230   0.37237   0.37240
     Eigenvalues ---    0.37247   0.37250   0.37257   0.37264   0.37270
     Eigenvalues ---    0.37279   0.37315   0.37362   0.37389   0.37610
     Eigenvalues ---    0.37736   0.37800   0.38215   0.40173   0.41739
     Eigenvalues ---    0.43248   0.43875   0.45938   0.47231   0.47626
     Eigenvalues ---    0.47717   0.47890   0.48870   0.50296   0.51289
     Eigenvalues ---    0.56260   0.57008   0.59272   0.60037   0.60564
     Eigenvalues ---    0.61254   0.66514   0.76512   2.475001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   100   99   98   97   96
 RFO step:  Lambda=-1.72034696D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.29022   -0.46793    3.23637   -3.23028    0.17161
 Iteration  1 RMS(Cart)=  0.00629240 RMS(Int)=  0.00006987
 Iteration  2 RMS(Cart)=  0.00002402 RMS(Int)=  0.00006821
 New curvilinear step failed, DQL= 1.60D-08 SP=-1.72D-01.
 ITry= 1 IFail=1 DXMaxC= 3.22D-02 DCOld= 1.00D+10 DXMaxT= 2.37D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00459388 RMS(Int)=  0.00006910
 Iteration  2 RMS(Cart)=  0.00001595 RMS(Int)=  0.00006856
 New curvilinear step failed, DQL= 1.10D-08 SP=-2.42D-01.
 ITry= 2 IFail=1 DXMaxC= 2.44D-02 DCOld= 1.00D+10 DXMaxT= 2.37D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00373601 RMS(Int)=  0.00006883
 Iteration  2 RMS(Cart)=  0.00001206 RMS(Int)=  0.00006859
 Iteration  3 RMS(Cart)=  0.00000029 RMS(Int)=  0.00006859
 ITry= 3 IFail=0 DXMaxC= 2.12D-02 DCOld= 1.00D+10 DXMaxT= 2.37D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438  -0.00001   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00000   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00004   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383  -0.00004   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00010   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691  -0.00003   0.00000   0.00000   0.00000   3.25691
   X14       10.67115   0.00001   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937  -0.00005   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00000   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00008   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00010   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752  -0.00008   0.00000   0.00000   0.00000   6.28752
    R1        2.92147  -0.00012  -0.00008   0.00004  -0.00010   2.92137
    R2        2.07430  -0.00004  -0.00003   0.00005   0.00003   2.07433
    R3        2.07449   0.00002  -0.00002   0.00008   0.00005   2.07453
    R4        2.07299  -0.00005   0.00001  -0.00012  -0.00009   2.07290
    R5        2.94206  -0.00005  -0.00012   0.00022   0.00005   2.94211
    R6        2.07575  -0.00002  -0.00002   0.00001  -0.00001   2.07574
    R7        2.07613   0.00000   0.00002  -0.00001   0.00001   2.07615
    R8        2.86919   0.00000   0.00010  -0.00026  -0.00011   2.86908
    R9        2.06924   0.00002  -0.00001   0.00006   0.00004   2.06928
   R10        2.07194   0.00000   0.00008  -0.00016  -0.00005   2.07189
   R11        2.52535   0.00026   0.00011   0.00019   0.00021   2.52556
   R12        2.39529   0.00005  -0.00001  -0.00001  -0.00003   2.39526
   R13        2.14570  -0.00009   0.00142  -0.00097   0.00062   2.14632
   R14        6.85183   0.00000  -0.00210   0.00092  -0.00134   6.85049
   R15        2.92139  -0.00003   0.00038  -0.00048  -0.00013   2.92126
   R16        2.07194  -0.00001  -0.00004   0.00006   0.00000   2.07194
   R17        2.07028   0.00006   0.00012  -0.00010   0.00018   2.07046
   R18        2.07738  -0.00005  -0.00013   0.00006  -0.00015   2.07723
   R19        2.83783  -0.00002  -0.00023   0.00022  -0.00020   2.83763
   R20        2.06986   0.00000  -0.00005   0.00006   0.00000   2.06986
   R21        2.07844   0.00000  -0.00001   0.00003   0.00001   2.07844
   R22        2.61658  -0.00002  -0.00002  -0.00002   0.00000   2.61658
   R23        2.65304   0.00005   0.00005   0.00010   0.00006   2.65310
   R24        2.65561   0.00003   0.00026  -0.00020   0.00008   2.65568
   R25        2.03947   0.00000   0.00019  -0.00022   0.00001   2.03948
   R26        2.58509  -0.00008  -0.00021   0.00008  -0.00029   2.58481
   R27        1.91232  -0.00001   0.00003  -0.00004   0.00000   1.91231
   R28        2.53648   0.00001   0.00010  -0.00005   0.00003   2.53651
   R29        2.03581   0.00001  -0.00006   0.00012   0.00003   2.03584
   R30        3.92132  -0.00002  -0.00036   0.00028  -0.00024   3.92107
   R31        2.93943   0.00000   0.00018  -0.00027   0.00009   2.93953
   R32        2.07380  -0.00003  -0.00008   0.00007  -0.00008   2.07372
   R33        2.07240  -0.00003   0.00003  -0.00005  -0.00008   2.07232
   R34        2.07102   0.00000  -0.00002   0.00000   0.00004   2.07106
   R35        2.84139  -0.00003   0.00003  -0.00005  -0.00006   2.84133
   R36        2.07058   0.00001   0.00000   0.00003   0.00003   2.07060
   R37        2.07622   0.00001  -0.00005   0.00009   0.00002   2.07624
   R38        2.61945  -0.00004   0.00007  -0.00008   0.00000   2.61944
   R39        2.65291   0.00007  -0.00009   0.00028   0.00012   2.65303
   R40        2.65430   0.00002   0.00010  -0.00004   0.00003   2.65434
   R41        2.03766   0.00001   0.00006  -0.00004   0.00003   2.03769
   R42        2.58837  -0.00001   0.00005  -0.00011  -0.00007   2.58830
   R43        1.91413   0.00001   0.00003  -0.00002   0.00002   1.91415
   R44        2.53636   0.00003  -0.00001   0.00006   0.00003   2.53638
   R45        2.03788   0.00001   0.00001   0.00002   0.00002   2.03790
   R46        3.92325   0.00005   0.00040   0.00008   0.00039   3.92364
   R47        1.83737  -0.00006  -0.00006   0.00020   0.00008   1.83745
   R48        2.45240  -0.00012  -0.00253   0.00149  -0.00135   2.45105
   R49        3.64896  -0.00004  -0.00008   0.00054   0.00037   3.64933
   R50        2.06748  -0.00002  -0.00006   0.00005  -0.00001   2.06747
   R51        2.07635  -0.00014  -0.00010  -0.00019  -0.00027   2.07608
   R52        2.07304  -0.00007  -0.00005  -0.00006  -0.00013   2.07291
   R53        2.92178  -0.00009  -0.00012   0.00007   0.00001   2.92179
   R54        2.07442  -0.00007  -0.00008   0.00001  -0.00007   2.07436
   R55        2.07600  -0.00008  -0.00004  -0.00019  -0.00020   2.07581
   R56        2.94772  -0.00003  -0.00005   0.00005   0.00002   2.94775
   R57        2.07281  -0.00002   0.00001  -0.00003  -0.00001   2.07280
   R58        2.07069  -0.00004  -0.00003  -0.00005  -0.00008   2.07061
   R59        2.86550   0.00010   0.00006   0.00009   0.00015   2.86565
   R60        2.44087   0.00002   0.00005   0.00020   0.00023   2.44110
   R61        2.52865  -0.00003  -0.00004  -0.00019  -0.00019   2.52846
   R62        3.76308  -0.00014  -0.00032  -0.00001  -0.00032   3.76276
   R63        1.96641   0.00009   0.00011   0.00015   0.00023   1.96664
   R64        1.91463   0.00006   0.00007   0.00006   0.00012   1.91475
    A1        1.94100  -0.00004  -0.00023   0.00033   0.00004   1.94104
    A2        1.93068   0.00000   0.00017  -0.00022   0.00001   1.93069
    A3        1.93530  -0.00003   0.00003  -0.00021  -0.00012   1.93518
    A4        1.88521   0.00002   0.00005  -0.00002   0.00002   1.88522
    A5        1.88551   0.00002   0.00002  -0.00011  -0.00008   1.88543
    A6        1.88413   0.00003  -0.00004   0.00024   0.00014   1.88427
    A7        1.99472  -0.00005  -0.00018   0.00018  -0.00002   1.99469
    A8        1.91069   0.00002   0.00005   0.00003   0.00008   1.91077
    A9        1.91539   0.00001   0.00005  -0.00007  -0.00003   1.91537
   A10        1.87432   0.00000   0.00010  -0.00016  -0.00003   1.87429
   A11        1.89980   0.00002   0.00004   0.00000   0.00004   1.89984
   A12        1.86414   0.00000  -0.00005   0.00002  -0.00003   1.86410
   A13        1.96340  -0.00007  -0.00013  -0.00072  -0.00071   1.96268
   A14        1.91822   0.00000   0.00031  -0.00048  -0.00006   1.91816
   A15        1.90186   0.00001  -0.00003   0.00022   0.00013   1.90199
   A16        1.88218   0.00004  -0.00001   0.00038   0.00029   1.88247
   A17        1.89654   0.00003   0.00001   0.00029   0.00025   1.89679
   A18        1.90065  -0.00001  -0.00015   0.00035   0.00013   1.90077
   A19        2.02047  -0.00014  -0.00028  -0.00001  -0.00033   2.02014
   A20        2.12430   0.00011   0.00011   0.00002   0.00017   2.12448
   A21        2.13786   0.00004   0.00018  -0.00002   0.00015   2.13801
   A22        2.01852  -0.00006   0.00097  -0.00090   0.00028   2.01880
   A23        1.48178  -0.00007  -0.00014  -0.00004  -0.00019   1.48159
   A24        1.94239   0.00001  -0.00028   0.00037   0.00006   1.94245
   A25        1.92419   0.00000   0.00011  -0.00021  -0.00010   1.92409
   A26        1.95708  -0.00002  -0.00001  -0.00009   0.00000   1.95708
   A27        1.88478  -0.00002   0.00004  -0.00016  -0.00019   1.88459
   A28        1.88932   0.00001  -0.00026   0.00045   0.00015   1.88946
   A29        1.86286   0.00001   0.00044  -0.00038   0.00009   1.86295
   A30        1.96757   0.00001  -0.00068   0.00083  -0.00033   1.96725
   A31        1.91785  -0.00002  -0.00006   0.00001   0.00008   1.91793
   A32        1.90974   0.00002   0.00029  -0.00022   0.00018   1.90991
   A33        1.88820   0.00000   0.00002  -0.00005   0.00007   1.88826
   A34        1.92146  -0.00001   0.00039  -0.00045   0.00011   1.92158
   A35        1.85560  -0.00001   0.00008  -0.00018  -0.00010   1.85549
   A36        2.30871   0.00001   0.00037  -0.00029   0.00032   2.30903
   A37        2.14017  -0.00002  -0.00045   0.00035  -0.00041   2.13977
   A38        1.83430   0.00000   0.00005  -0.00005   0.00008   1.83438
   A39        1.90816  -0.00001  -0.00007   0.00010  -0.00010   1.90806
   A40        2.25535  -0.00005   0.00006  -0.00036  -0.00016   2.25519
   A41        2.11924   0.00006   0.00006   0.00017   0.00026   2.11950
   A42        1.90106  -0.00001   0.00001  -0.00008  -0.00007   1.90099
   A43        2.18659   0.00000   0.00015  -0.00022  -0.00001   2.18657
   A44        2.19511   0.00001  -0.00015   0.00028   0.00008   2.19520
   A45        1.91412   0.00004   0.00009   0.00004   0.00014   1.91427
   A46        2.16656   0.00006   0.00026   0.00000   0.00025   2.16680
   A47        2.20250  -0.00010  -0.00035  -0.00003  -0.00039   2.20211
   A48        1.86710  -0.00002  -0.00009  -0.00001  -0.00005   1.86705
   A49        2.21214  -0.00011  -0.00024   0.00027   0.00031   2.21245
   A50        2.19686   0.00013   0.00062  -0.00076  -0.00035   2.19651
   A51        1.94765   0.00000  -0.00019   0.00019  -0.00005   1.94760
   A52        1.93470  -0.00002  -0.00019   0.00016  -0.00007   1.93463
   A53        1.92215   0.00000   0.00005  -0.00003  -0.00005   1.92210
   A54        1.88736   0.00001   0.00028  -0.00032   0.00011   1.88746
   A55        1.88238   0.00001   0.00028  -0.00026   0.00007   1.88245
   A56        1.88768   0.00001  -0.00022   0.00025  -0.00001   1.88767
   A57        1.96369  -0.00001  -0.00039   0.00046  -0.00022   1.96347
   A58        1.90834  -0.00001  -0.00001   0.00000   0.00004   1.90838
   A59        1.91190   0.00003   0.00000   0.00012   0.00016   1.91206
   A60        1.89524   0.00002   0.00052  -0.00040   0.00025   1.89549
   A61        1.92431  -0.00001  -0.00007  -0.00006  -0.00006   1.92425
   A62        1.85718  -0.00001  -0.00002  -0.00017  -0.00017   1.85701
   A63        2.30292   0.00001  -0.00020   0.00053   0.00023   2.30315
   A64        2.14971   0.00000   0.00011  -0.00047  -0.00030   2.14940
   A65        1.82727  -0.00001  -0.00002   0.00004   0.00005   1.82731
   A66        1.91530   0.00000   0.00000  -0.00004  -0.00009   1.91521
   A67        2.24518   0.00001   0.00018  -0.00009   0.00014   2.24532
   A68        2.12256  -0.00001  -0.00019   0.00013  -0.00005   2.12251
   A69        1.90466   0.00002   0.00006  -0.00007  -0.00001   1.90465
   A70        2.18927  -0.00003  -0.00012   0.00000  -0.00011   2.18916
   A71        2.18918   0.00001   0.00004   0.00007   0.00011   2.18929
   A72        1.91413  -0.00004  -0.00001   0.00001  -0.00003   1.91410
   A73        2.17280   0.00002  -0.00013   0.00020   0.00003   2.17283
   A74        2.19612   0.00002   0.00015  -0.00020   0.00000   2.19612
   A75        1.86325   0.00003  -0.00003   0.00008   0.00009   1.86335
   A76        2.18599  -0.00004  -0.00289   0.00365  -0.00005   2.18594
   A77        2.16379   0.00001   0.00210  -0.00268  -0.00006   2.16373
   A78        2.00384   0.00006   0.00033  -0.00028   0.00010   2.00394
   A79        2.22342   0.00003   0.00172  -0.00140   0.00053   2.22395
   A80        1.97087  -0.00012   0.00038  -0.00168  -0.00084   1.97004
   A81        1.05510   0.00000   0.00294  -0.00276   0.00073   1.05583
   A82        3.00212   0.00019   0.00067   0.00083   0.00136   3.00349
   A83        1.88489   0.00003   0.00003   0.00008   0.00010   1.88499
   A84        1.88133  -0.00001  -0.00004  -0.00009  -0.00010   1.88124
   A85        1.95313  -0.00002   0.00025  -0.00036  -0.00007   1.95307
   A86        1.87500  -0.00001   0.00006  -0.00011   0.00000   1.87500
   A87        1.94230  -0.00002  -0.00035   0.00048   0.00002   1.94232
   A88        1.92427   0.00003   0.00005   0.00000   0.00005   1.92431
   A89        1.91785  -0.00005  -0.00043   0.00033  -0.00020   1.91765
   A90        1.91352   0.00003   0.00042   0.00007   0.00047   1.91398
   A91        1.99013   0.00005  -0.00013  -0.00012  -0.00018   1.98995
   A92        1.86669   0.00001   0.00021  -0.00032  -0.00004   1.86664
   A93        1.87809   0.00001  -0.00013   0.00030   0.00010   1.87819
   A94        1.89327  -0.00005   0.00009  -0.00028  -0.00015   1.89312
   A95        1.91766   0.00000  -0.00019   0.00017  -0.00007   1.91759
   A96        1.91275  -0.00006   0.00007  -0.00010   0.00000   1.91275
   A97        1.91968   0.00006   0.00016  -0.00046  -0.00018   1.91950
   A98        1.88793   0.00002   0.00017  -0.00007   0.00011   1.88805
   A99        1.92596   0.00000   0.00024  -0.00008   0.00018   1.92614
   A100       1.89944  -0.00002  -0.00046   0.00055  -0.00003   1.89941
   A101       2.07100   0.00010   0.00015  -0.00008   0.00012   2.07112
   A102       2.07255   0.00025   0.00008   0.00005   0.00011   2.07266
   A103       2.13749  -0.00035  -0.00019  -0.00004  -0.00023   2.13726
   A104       2.56364  -0.00028   0.00363  -0.00538  -0.00074   2.56290
   A105       2.14916  -0.00008   0.00084  -0.00117  -0.00010   2.14906
   A106       2.07970   0.00003  -0.00002   0.00015   0.00011   2.07981
   A107       2.02887   0.00007  -0.00024   0.00083   0.00043   2.02930
   A108       1.72775  -0.00006  -0.00100   0.00166  -0.00006   1.72769
   A109       1.86772   0.00012   0.00018  -0.00052   0.00003   1.86775
   A110       1.81224   0.00001   0.00682  -0.00766   0.00056   1.81280
   A111       1.99769   0.00008   0.00527  -0.00663  -0.00002   1.99768
   A112       1.87553   0.00012  -0.00181   0.00184  -0.00017   1.87536
   A113       2.12966  -0.00024  -0.00767   0.00940  -0.00023   2.12943
    D1       -0.94886   0.00001  -0.00009  -0.00100  -0.00090  -0.94976
    D2        1.15410   0.00000  -0.00005  -0.00106  -0.00090   1.15320
    D3       -3.08842   0.00001  -0.00005  -0.00107  -0.00091  -3.08933
    D4       -3.04380   0.00001  -0.00012  -0.00104  -0.00095  -3.04474
    D5       -0.94084  -0.00001  -0.00007  -0.00111  -0.00095  -0.94179
    D6        1.09983   0.00000  -0.00008  -0.00112  -0.00096   1.09887
    D7        1.14954  -0.00001  -0.00020  -0.00105  -0.00105   1.14849
    D8       -3.03069  -0.00003  -0.00015  -0.00112  -0.00105  -3.03174
    D9       -0.99002  -0.00001  -0.00016  -0.00113  -0.00106  -0.99108
   D10       -1.02447  -0.00001   0.00162  -0.00054   0.00120  -1.02327
   D11        1.07296   0.00000   0.00173  -0.00086   0.00106   1.07402
   D12       -3.12881  -0.00001   0.00171  -0.00059   0.00126  -3.12755
   D13        3.13563  -0.00001   0.00160  -0.00057   0.00114   3.13678
   D14       -1.05012   0.00001   0.00171  -0.00089   0.00100  -1.04912
   D15        1.03130   0.00000   0.00169  -0.00062   0.00120   1.03250
   D16        1.12355  -0.00002   0.00159  -0.00051   0.00118   1.12473
   D17       -3.06221  -0.00001   0.00170  -0.00083   0.00104  -3.06117
   D18       -0.98078  -0.00001   0.00168  -0.00056   0.00124  -0.97955
   D19       -1.28713  -0.00004   0.00604  -0.01243  -0.00387  -1.29100
   D20        1.81950   0.00001   0.00637  -0.01303  -0.00402   1.81548
   D21        2.87792  -0.00003   0.00575  -0.01163  -0.00354   2.87439
   D22       -0.29863   0.00002   0.00608  -0.01223  -0.00369  -0.30232
   D23        0.82026  -0.00006   0.00593  -0.01241  -0.00399   0.81627
   D24       -2.35630   0.00000   0.00626  -0.01301  -0.00414  -2.36044
   D25        3.12895   0.00006   0.00241  -0.00306  -0.00005   3.12890
   D26        0.02262   0.00001   0.00209  -0.00245   0.00011   0.02273
   D27        2.98695  -0.00014  -0.00206   0.00179  -0.00066   2.98629
   D28       -0.19197  -0.00009  -0.00172   0.00115  -0.00084  -0.19281
   D29       -1.51778   0.00008  -0.00167   0.00862   0.00524  -1.51253
   D30        1.05306   0.00010  -0.00236   0.00333   0.00037   1.05343
   D31       -0.99233   0.00000  -0.00096   0.00278   0.00115  -0.99118
   D32        1.11526   0.00000  -0.00143   0.00328   0.00108   1.11634
   D33       -3.13672  -0.00001  -0.00120   0.00295   0.00110  -3.13561
   D34       -3.08333   0.00002  -0.00090   0.00288   0.00142  -3.08191
   D35       -0.97573   0.00001  -0.00137   0.00339   0.00135  -0.97439
   D36        1.05547   0.00001  -0.00114   0.00305   0.00137   1.05684
   D37        1.12688   0.00002  -0.00151   0.00356   0.00138   1.12826
   D38       -3.04871   0.00001  -0.00198   0.00406   0.00130  -3.04741
   D39       -1.01751   0.00001  -0.00175   0.00372   0.00133  -1.01618
   D40        2.35890  -0.00004  -0.02002   0.01948  -0.00438   2.35452
   D41       -0.77770  -0.00003  -0.01743   0.01730  -0.00352  -0.78122
   D42        0.23444  -0.00003  -0.01952   0.01896  -0.00432   0.23012
   D43       -2.90216  -0.00001  -0.01693   0.01678  -0.00346  -2.90562
   D44       -1.78647  -0.00002  -0.01984   0.01945  -0.00430  -1.79077
   D45        1.36011   0.00000  -0.01724   0.01727  -0.00343   1.35668
   D46        3.14110   0.00004   0.00295  -0.00246   0.00099  -3.14110
   D47       -0.03213   0.00000   0.00560  -0.00571   0.00105  -0.03108
   D48       -0.00485   0.00003   0.00068  -0.00056   0.00023  -0.00461
   D49        3.10511  -0.00001   0.00333  -0.00381   0.00030   3.10540
   D50        3.13790   0.00000  -0.00217   0.00259  -0.00012   3.13777
   D51        0.02616   0.00000  -0.00295   0.00349  -0.00017   0.02599
   D52        0.00013   0.00001  -0.00018   0.00092   0.00054   0.00067
   D53       -3.11161   0.00001  -0.00097   0.00182   0.00049  -3.11112
   D54        0.00788  -0.00006  -0.00093   0.00000  -0.00093   0.00695
   D55       -3.01140  -0.00004  -0.00364   0.00435  -0.00011  -3.01152
   D56       -3.10499  -0.00002  -0.00334   0.00296  -0.00098  -3.10597
   D57        0.15891  -0.00001  -0.00605   0.00730  -0.00016   0.15875
   D58        0.00487  -0.00005  -0.00040  -0.00096  -0.00115   0.00372
   D59       -3.13883   0.00000  -0.00119   0.00114  -0.00027  -3.13910
   D60        3.11643  -0.00005   0.00040  -0.00188  -0.00111   3.11532
   D61       -0.02728   0.00000  -0.00040   0.00023  -0.00022  -0.02750
   D62       -0.00775   0.00007   0.00081   0.00059   0.00127  -0.00648
   D63        3.01291   0.00003   0.00341  -0.00361   0.00052   3.01343
   D64        3.13601   0.00002   0.00162  -0.00157   0.00036   3.13637
   D65       -0.12652  -0.00002   0.00422  -0.00577  -0.00039  -0.12691
   D66        2.14237  -0.00004   0.03008  -0.03879  -0.00100   2.14138
   D67        0.06315  -0.00014   0.02465  -0.03203  -0.00096   0.06219
   D68       -2.21050   0.00007   0.02956  -0.03830  -0.00105  -2.21155
   D69       -0.85472  -0.00001   0.02694  -0.03373  -0.00006  -0.85478
   D70       -2.93394  -0.00011   0.02151  -0.02696  -0.00003  -2.93397
   D71        1.07559   0.00010   0.02643  -0.03323  -0.00011   1.07548
   D72       -1.05429   0.00001   0.00243  -0.00232   0.00052  -1.05377
   D73        3.12156   0.00000   0.00204  -0.00212   0.00031   3.12188
   D74        1.09263   0.00001   0.00207  -0.00199   0.00041   1.09304
   D75        1.05052   0.00000   0.00253  -0.00249   0.00058   1.05110
   D76       -1.05682   0.00000   0.00213  -0.00229   0.00037  -1.05645
   D77       -3.08575   0.00000   0.00216  -0.00215   0.00046  -3.08528
   D78        3.13886   0.00000   0.00217  -0.00210   0.00049   3.13935
   D79        1.03152  -0.00001   0.00177  -0.00190   0.00028   1.03180
   D80       -0.99741   0.00000   0.00180  -0.00176   0.00038  -0.99703
   D81       -1.66653   0.00001   0.01136  -0.01055   0.00295  -1.66358
   D82        1.37395   0.00002   0.00975  -0.00907   0.00248   1.37643
   D83        0.44831   0.00001   0.01145  -0.01053   0.00304   0.45135
   D84       -2.79439   0.00001   0.00984  -0.00905   0.00257  -2.79182
   D85        2.47671   0.00000   0.01169  -0.01099   0.00294   2.47965
   D86       -0.76599   0.00000   0.01008  -0.00951   0.00247  -0.76353
   D87        3.03791   0.00003  -0.00144   0.00168  -0.00023   3.03768
   D88       -0.12137  -0.00002  -0.00230   0.00178  -0.00089  -0.12226
   D89       -0.01622   0.00003  -0.00005   0.00042   0.00019  -0.01603
   D90        3.10768  -0.00002  -0.00092   0.00052  -0.00046   3.10721
   D91       -3.05448   0.00000   0.00127  -0.00114   0.00046  -3.05402
   D92        0.09973   0.00003   0.00218  -0.00095   0.00147   0.10119
   D93        0.00942   0.00000   0.00002   0.00004   0.00012   0.00954
   D94       -3.11955   0.00003   0.00094   0.00022   0.00112  -3.11844
   D95        0.01728  -0.00004   0.00007  -0.00073  -0.00043   0.01685
   D96       -2.74098  -0.00005   0.00156  -0.00268  -0.00039  -2.74137
   D97       -3.10808   0.00000   0.00086  -0.00082   0.00017  -3.10792
   D98        0.41684  -0.00001   0.00235  -0.00277   0.00021   0.41705
   D99        0.00105  -0.00002   0.00002  -0.00050  -0.00039   0.00066
   D100       3.12585   0.00000   0.00038  -0.00022   0.00014   3.12598
   D101       3.13003  -0.00005  -0.00090  -0.00069  -0.00140   3.12863
   D102      -0.02836  -0.00003  -0.00054  -0.00041  -0.00087  -0.02923
   D103      -0.01104   0.00004  -0.00006   0.00074   0.00050  -0.01054
   D104       2.75334   0.00003  -0.00292   0.00440   0.00047   2.75381
   D105      -3.13555   0.00001  -0.00041   0.00045  -0.00004  -3.13559
   D106      -0.37117   0.00001  -0.00327   0.00411  -0.00007  -0.37124
   D107       1.19887  -0.00003   0.00014  -0.00063  -0.00060   1.19827
   D108      -3.10483   0.00011   0.00170  -0.00274  -0.00060  -3.10543
   D109      -0.68035  -0.00005  -0.00637   0.00653  -0.00114  -0.68148
   D110      -1.49616  -0.00004   0.00261  -0.00382  -0.00059  -1.49675
   D111       0.48333   0.00010   0.00417  -0.00593  -0.00059   0.48274
   D112       2.90781  -0.00006  -0.00390   0.00334  -0.00112   2.90668
   D113      -0.81181  -0.00007   0.00187  -0.00234  -0.00004  -0.81185
   D114       1.86398  -0.00018   0.00833  -0.01142  -0.00081   1.86318
   D115       2.94100   0.00000  -0.00474  -0.00145  -0.00588   2.93512
   D116       0.19725   0.00006  -0.01060   0.00630  -0.00556   0.19169
   D117       2.86104   0.00000  -0.01037   0.01533   0.00179   2.86284
   D118       0.96583  -0.00003  -0.01179   0.01680   0.00185   0.96768
   D119      -1.34354  -0.00004  -0.00629   0.01093   0.00243  -1.34111
   D120      -0.73908  -0.00006  -0.00404   0.00669   0.00123  -0.73784
   D121      -2.63429  -0.00010  -0.00546   0.00816   0.00129  -2.63300
   D122       1.33953  -0.00011   0.00004   0.00230   0.00187   1.34140
   D123       3.06758   0.00000   0.00257  -0.00220   0.00082   3.06840
   D124       1.02073  -0.00001   0.00233  -0.00204   0.00071   1.02144
   D125      -1.10567   0.00000   0.00200  -0.00165   0.00068  -1.10498
   D126      -1.10491   0.00001   0.00254  -0.00201   0.00091  -1.10400
   D127       3.13142   0.00000   0.00230  -0.00185   0.00081   3.13223
   D128       1.00503   0.00001   0.00197  -0.00146   0.00078   1.00581
   D129       0.97385   0.00000   0.00242  -0.00184   0.00096   0.97480
   D130      -1.07301   0.00000   0.00219  -0.00169   0.00085  -1.07216
   D131       3.08379   0.00001   0.00185  -0.00130   0.00082   3.08461
   D132      -1.13633   0.00000   0.00585  -0.00587   0.00117  -1.13517
   D133       3.07467   0.00002   0.00572  -0.00583   0.00107   3.07574
   D134       0.98714   0.00005   0.00614  -0.00616   0.00123   0.98837
   D135       0.99561  -0.00003   0.00512  -0.00532   0.00087   0.99648
   D136      -1.07658  -0.00002   0.00499  -0.00527   0.00078  -1.07580
   D137       3.11908   0.00001   0.00541  -0.00560   0.00093   3.12002
   D138       3.00933  -0.00004   0.00534  -0.00567   0.00080   3.01013
   D139       0.93715  -0.00002   0.00520  -0.00563   0.00070   0.93785
   D140      -1.15038   0.00001   0.00562  -0.00596   0.00086  -1.14952
   D141       1.23938  -0.00008   0.00552  -0.00739  -0.00038   1.23901
   D142      -1.83363  -0.00007   0.00476  -0.00634  -0.00030  -1.83392
   D143      -2.92528  -0.00004   0.00555  -0.00753  -0.00046  -2.92575
   D144       0.28489  -0.00003   0.00479  -0.00648  -0.00039   0.28451
   D145      -0.85623  -0.00003   0.00562  -0.00733  -0.00024  -0.85647
   D146       2.35395  -0.00002   0.00486  -0.00628  -0.00016   2.35378
   D147      -2.90313  -0.00022   0.00250  -0.00448  -0.00103  -2.90416
   D148       0.16719  -0.00020   0.00331  -0.00557  -0.00110   0.16609
   D149       2.83380   0.00003   0.00245  -0.00316  -0.00008   2.83372
   D150      -0.05805  -0.00008  -0.00041  -0.00234  -0.00228  -0.06033
   D151      -0.23646   0.00002   0.00164  -0.00207  -0.00002  -0.23647
   D152      -3.12831  -0.00009  -0.00122  -0.00125  -0.00221  -3.13052
   D153       1.72858  -0.00020   0.00027  -0.00028   0.00030   1.72889
   D154      -2.73504  -0.00022   0.00113  -0.00080   0.00040  -2.73464
   D155      -0.37669  -0.00021  -0.00071   0.00094  -0.00008  -0.37676
         Item               Value     Threshold  Converged?
 Maximum Force            0.000350     0.000450     YES
 RMS     Force            0.000063     0.000300     YES
 Maximum Displacement     0.021188     0.001800     NO 
 RMS     Displacement     0.003746     0.001200     NO 
 Predicted change in Energy=-1.862145D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.149194    0.776045    0.993431
      2          6           0       -4.561072    1.452531   -0.334197
      3          6           0       -4.691009    0.474004   -1.538158
      4          6           0       -3.399186   -0.271704   -1.821357
      5          8           0       -2.429592    0.444979   -2.397903
      6          8           0       -3.244722   -1.486008   -1.492406
      7          6           0       -1.283422    5.037244    1.767621
      8          6           0       -0.800960    4.566603    0.376426
      9          6           0       -0.264004    3.164377    0.392704
     10          6           0       -0.457876    2.082485   -0.449399
     11          7           0        0.609786    2.700530    1.388919
     12          6           0        0.916146    1.391709    1.135812
     13          7           0        0.286573    0.987459    0.021408
     14          6           0        6.036616    1.232154    1.187587
     15          6           0        5.962250   -0.214656    0.621120
     16          6           0        4.734406   -0.442247   -0.216328
     17          6           0        3.490674   -0.973464    0.087562
     18          7           0        4.620263   -0.006167   -1.545916
     19          6           0        3.352102   -0.262936   -1.995170
     20          7           0        2.636447   -0.844579   -1.019968
     21          1           0       -4.828095   -0.048600    1.246357
     22          1           0       -4.171221    1.499316    1.818991
     23          1           0       -3.132322    0.370175    0.926343
     24          1           0       -5.533444    1.947347   -0.206910
     25          1           0       -3.836507    2.237379   -0.591202
     26          1           0       -5.469220   -0.268466   -1.332759
     27          1           0       -4.970722    1.043818   -2.432116
     28          1           0       -2.045640    4.362038    2.174145
     29          1           0       -1.721536    6.039062    1.697995
     30          1           0       -0.459022    5.101860    2.491828
     31          1           0       -1.629608    4.607137   -0.338720
     32          1           0       -0.034612    5.260438    0.000916
     33          1           0       -1.084203    2.002782   -1.324693
     34          1           0        0.934936    3.242006    2.179571
     35          1           0        1.567991    0.793422    1.750440
     36          1           0        6.064534    1.979324    0.384365
     37          1           0        5.169783    1.447119    1.823967
     38          1           0        6.942657    1.354440    1.791958
     39          1           0        5.956533   -0.929629    1.451406
     40          1           0        6.867020   -0.427055    0.035101
     41          1           0        3.164089   -1.443178    1.001584
     42          1           0        5.361350    0.418775   -2.090188
     43          1           0        2.991445   -0.014983   -2.980773
     44          8           0       -0.305620   -0.700253   -2.658259
     45          1           0       -0.185466   -1.283762   -3.426714
     46          1           0       -1.459346   -0.110731   -2.597450
     47          6           0       -2.336267   -1.722554    3.217735
     48          1           0       -2.425088   -1.166782    2.279552
     49          1           0       -3.182966   -2.419743    3.280826
     50          1           0       -2.438170   -1.006420    4.042376
     51          6           0       -0.985952   -2.468648    3.320497
     52          1           0       -0.900561   -2.952171    4.302264
     53          1           0       -0.159400   -1.749110    3.244900
     54          6           0       -0.784237   -3.568931    2.233337
     55          1           0       -1.519487   -4.370748    2.373487
     56          1           0        0.217259   -4.002626    2.330898
     57          6           0       -0.922273   -2.962341    0.850378
     58          8           0        0.009679   -2.176865    0.422396
     59          7           0       -2.040031   -3.196819    0.153318
     60          1           0       -2.331660   -2.622479   -0.664083
     61          1           0       -2.743263   -3.814720    0.541032
     62         30           0        0.561810   -0.831701   -0.937909
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1723647      0.1083121      0.0923113
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2963.2972163159 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19706 LenP2D=   74204.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000445    0.000097    0.000016 Ang=  -0.05 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48719346     A.U. after    8 cycles
            NFock=  8  Conv=0.71D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19706 LenP2D=   74204.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000002107   -0.000015268    0.000048196
      3        6          -0.000011169   -0.000007861   -0.000092583
      4        6          -0.000035492   -0.000042190    0.000140300
      5        8           0.000091030    0.000021601   -0.000115730
      6        8           0.000034554   -0.000059508    0.000052183
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000005390   -0.000001998    0.000010152
      9        6          -0.000034585    0.000004599   -0.000077685
     10        6           0.000055546   -0.000008152   -0.000019531
     11        7           0.000086851   -0.000016120   -0.000014816
     12        6          -0.000045693    0.000075036    0.000049377
     13        7           0.000019226   -0.000112151    0.000117180
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000028206    0.000018883    0.000007545
     16        6           0.000028691   -0.000058575    0.000027831
     17        6           0.000027564    0.000055734   -0.000010132
     18        7          -0.000062211    0.000071920    0.000011459
     19        6           0.000005092   -0.000028808   -0.000048226
     20        7           0.000023554    0.000040002    0.000013027
     21        1           0.000032597    0.000034496   -0.000044017
     22        1          -0.000005618    0.000007616   -0.000007424
     23        1          -0.000030596   -0.000002172   -0.000028092
     24        1           0.000008220   -0.000016325   -0.000007635
     25        1           0.000007144   -0.000011713    0.000018543
     26        1          -0.000016032    0.000001053   -0.000000167
     27        1          -0.000002120    0.000012287    0.000019058
     28        1           0.000007237    0.000006203   -0.000003734
     29        1          -0.000014506   -0.000003669    0.000005634
     30        1          -0.000000955    0.000006542   -0.000013679
     31        1           0.000005296    0.000013145   -0.000003212
     32        1           0.000006008   -0.000004608    0.000014196
     33        1          -0.000017769    0.000027201    0.000024294
     34        1          -0.000018972   -0.000002448    0.000001470
     35        1          -0.000012013   -0.000035681   -0.000026223
     36        1          -0.000011214   -0.000011055    0.000003241
     37        1          -0.000004693   -0.000010914   -0.000008959
     38        1          -0.000013599   -0.000003090   -0.000006319
     39        1           0.000008041    0.000006100    0.000005045
     40        1          -0.000003447    0.000000882   -0.000002438
     41        1           0.000002249   -0.000004514    0.000001018
     42        1           0.000020656   -0.000050182   -0.000000850
     43        1          -0.000013300    0.000020634    0.000003217
     44        8          -0.000052736   -0.000188884   -0.000115764
     45        1          -0.000021123    0.000086301    0.000043016
     46        1           0.000024667    0.000044701    0.000097666
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000011603   -0.000004687    0.000019163
     49        1           0.000053142    0.000018268    0.000018056
     50        1          -0.000008340   -0.000007535   -0.000018197
     51        6           0.000018584    0.000020488   -0.000005530
     52        1          -0.000036209    0.000008337   -0.000047777
     53        1          -0.000006952   -0.000021718   -0.000004723
     54        6           0.000015699   -0.000050098    0.000027304
     55        1           0.000006447    0.000030010    0.000011754
     56        1          -0.000007692    0.000014961   -0.000007194
     57        6          -0.000095390    0.000033395    0.000205260
     58        8          -0.000000379   -0.000116812   -0.000263389
     59        7          -0.000014647    0.000124377   -0.000056626
     60        1           0.000015451    0.000016406   -0.000036900
     61        1           0.000019421   -0.000033264   -0.000007462
     62       30          -0.000013879    0.000119312    0.000025586
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000263389 RMS     0.000047665

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000210940 RMS     0.000039866
 Search for a local minimum.
 Step number 101 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   80   81   82   83   84
                                                     85   86   87   88   89
                                                     90   91   92   93   94
                                                     95   96   97   98   99
                                                    100  101
 DE= -2.83D-06 DEPred=-1.86D-06 R= 1.52D+00
 TightC=F SS=  1.41D+00  RLast= 2.11D-02 DXNew= 3.9902D-01 6.3236D-02
 Trust test= 1.52D+00 RLast= 2.11D-02 DXMaxT set to 2.37D-01
 ITU=  1  1  1 -1 -1 -1  0  1  1  0  0  0  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0  0 -1  0  0  0  0  0  0 -1  1  1  1  1
 ITU=  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
     Eigenvalues ---    0.00005   0.00048   0.00129   0.00207   0.00227
     Eigenvalues ---    0.00247   0.00263   0.00276   0.00309   0.00351
     Eigenvalues ---    0.00447   0.00597   0.00787   0.00975   0.01023
     Eigenvalues ---    0.01285   0.01483   0.01586   0.01785   0.01941
     Eigenvalues ---    0.02125   0.02226   0.02310   0.02377   0.02386
     Eigenvalues ---    0.02533   0.02649   0.02781   0.02877   0.03058
     Eigenvalues ---    0.03278   0.03346   0.03695   0.03701   0.03817
     Eigenvalues ---    0.03986   0.04069   0.04257   0.04354   0.04529
     Eigenvalues ---    0.04636   0.04753   0.04906   0.05018   0.05223
     Eigenvalues ---    0.05272   0.05372   0.05379   0.05454   0.05468
     Eigenvalues ---    0.05516   0.05553   0.05577   0.05607   0.05640
     Eigenvalues ---    0.05694   0.06380   0.07252   0.07515   0.08453
     Eigenvalues ---    0.08634   0.08692   0.08912   0.09133   0.09461
     Eigenvalues ---    0.09549   0.09861   0.11204   0.11640   0.12421
     Eigenvalues ---    0.12517   0.12868   0.12896   0.13182   0.13477
     Eigenvalues ---    0.13716   0.14301   0.15080   0.15518   0.15733
     Eigenvalues ---    0.15853   0.15886   0.15941   0.15969   0.15989
     Eigenvalues ---    0.15999   0.16008   0.16028   0.16040   0.16047
     Eigenvalues ---    0.16074   0.16081   0.16103   0.16213   0.16539
     Eigenvalues ---    0.16651   0.16739   0.17421   0.17710   0.19120
     Eigenvalues ---    0.19925   0.20505   0.21558   0.21860   0.22527
     Eigenvalues ---    0.22726   0.22959   0.23111   0.23560   0.23963
     Eigenvalues ---    0.24454   0.24616   0.25227   0.26199   0.26692
     Eigenvalues ---    0.27775   0.28443   0.29048   0.29384   0.29668
     Eigenvalues ---    0.30024   0.30889   0.32431   0.32638   0.33608
     Eigenvalues ---    0.34594   0.35817   0.36797   0.36889   0.36936
     Eigenvalues ---    0.37051   0.37116   0.37149   0.37200   0.37214
     Eigenvalues ---    0.37219   0.37221   0.37230   0.37232   0.37238
     Eigenvalues ---    0.37243   0.37248   0.37251   0.37258   0.37271
     Eigenvalues ---    0.37280   0.37312   0.37376   0.37492   0.37592
     Eigenvalues ---    0.37710   0.37817   0.38423   0.39900   0.41779
     Eigenvalues ---    0.43370   0.44215   0.45988   0.47202   0.47457
     Eigenvalues ---    0.47716   0.47789   0.49138   0.50298   0.50994
     Eigenvalues ---    0.56426   0.57016   0.59659   0.60018   0.60848
     Eigenvalues ---    0.61775   0.65996   0.71390   2.450371000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   5.40D-05 Eigenvector:
                          D66       D68       D69       D67       D71
   1                    0.34583   0.33311   0.30501   0.29297   0.29229
                          D70       D40       D44       D42       D41
   1                    0.25215  -0.17219  -0.17203  -0.16690  -0.15011
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   101  100   99   98   97
 RFO step:  Lambda=-1.06106826D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.13876    0.38868   -1.34349    5.76725   -5.95121
 Iteration  1 RMS(Cart)=  0.03799837 RMS(Int)=  0.00050001
 Iteration  2 RMS(Cart)=  0.00085686 RMS(Int)=  0.00005820
 Iteration  3 RMS(Cart)=  0.00000102 RMS(Int)=  0.00005819
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005819
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438   0.00000   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00000   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734  -0.00002   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383   0.00002   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00000   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691   0.00000   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00005   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937  -0.00001   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560  -0.00002   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00001   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00003   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752  -0.00004   0.00000   0.00000   0.00000   6.28752
    R1        2.92137  -0.00007  -0.00011   0.00002  -0.00012   2.92125
    R2        2.07433  -0.00005  -0.00003  -0.00008  -0.00008   2.07425
    R3        2.07453   0.00000   0.00007   0.00005   0.00011   2.07465
    R4        2.07290  -0.00003  -0.00019  -0.00021  -0.00040   2.07250
    R5        2.94211   0.00000   0.00011   0.00055   0.00066   2.94277
    R6        2.07574  -0.00002   0.00001  -0.00003  -0.00002   2.07572
    R7        2.07615  -0.00001   0.00005  -0.00006  -0.00001   2.07613
    R8        2.86908   0.00002   0.00004  -0.00046  -0.00042   2.86866
    R9        2.06928   0.00001   0.00005   0.00007   0.00011   2.06940
   R10        2.07189  -0.00001  -0.00004  -0.00040  -0.00044   2.07145
   R11        2.52556   0.00012   0.00002   0.00065   0.00061   2.52617
   R12        2.39526   0.00005   0.00001  -0.00002  -0.00002   2.39524
   R13        2.14632  -0.00006   0.00020  -0.00318  -0.00301   2.14332
   R14        6.85049  -0.00002   0.00546   0.00287   0.00836   6.85885
   R15        2.92126   0.00001   0.00019  -0.00075  -0.00068   2.92058
   R16        2.07194  -0.00001  -0.00012   0.00009  -0.00005   2.07189
   R17        2.07046   0.00000   0.00023  -0.00022   0.00015   2.07062
   R18        2.07723  -0.00001  -0.00024   0.00012  -0.00017   2.07705
   R19        2.83763   0.00002  -0.00020   0.00046   0.00012   2.83775
   R20        2.06986   0.00000  -0.00006   0.00012   0.00005   2.06992
   R21        2.07844   0.00000   0.00000   0.00002   0.00002   2.07847
   R22        2.61658  -0.00003  -0.00012  -0.00006  -0.00017   2.61641
   R23        2.65310   0.00005   0.00008   0.00024   0.00026   2.65337
   R24        2.65568   0.00002   0.00016  -0.00032  -0.00019   2.65550
   R25        2.03948  -0.00001   0.00002  -0.00038  -0.00036   2.03913
   R26        2.58481   0.00000  -0.00033   0.00014  -0.00031   2.58450
   R27        1.91231  -0.00001   0.00001  -0.00008  -0.00007   1.91225
   R28        2.53651   0.00000   0.00000  -0.00009  -0.00011   2.53640
   R29        2.03584   0.00000  -0.00002   0.00018   0.00017   2.03601
   R30        3.92107  -0.00002  -0.00181   0.00114  -0.00078   3.92030
   R31        2.93953  -0.00001   0.00023  -0.00056  -0.00022   2.93931
   R32        2.07372  -0.00001  -0.00015   0.00011  -0.00009   2.07363
   R33        2.07232   0.00000  -0.00008  -0.00011  -0.00025   2.07207
   R34        2.07106  -0.00001   0.00003   0.00004   0.00012   2.07119
   R35        2.84133   0.00001  -0.00003  -0.00002  -0.00009   2.84124
   R36        2.07060   0.00000   0.00003   0.00001   0.00003   2.07064
   R37        2.07624   0.00000  -0.00003   0.00012   0.00009   2.07634
   R38        2.61944  -0.00003   0.00004  -0.00026  -0.00022   2.61922
   R39        2.65303   0.00002  -0.00006   0.00046   0.00040   2.65343
   R40        2.65434   0.00002   0.00004  -0.00022  -0.00021   2.65412
   R41        2.03769   0.00000   0.00005  -0.00013  -0.00008   2.03761
   R42        2.58830   0.00001  -0.00006  -0.00009  -0.00017   2.58813
   R43        1.91415   0.00000   0.00004  -0.00006  -0.00002   1.91413
   R44        2.53638   0.00000   0.00012  -0.00002   0.00009   2.53647
   R45        2.03790   0.00000   0.00001  -0.00001  -0.00001   2.03789
   R46        3.92364   0.00002  -0.00036   0.00040  -0.00002   3.92361
   R47        1.83745  -0.00009   0.00017   0.00000   0.00015   1.83760
   R48        2.45105  -0.00006  -0.00179   0.00510   0.00329   2.45434
   R49        3.64933  -0.00003   0.00034   0.00017   0.00051   3.64985
   R50        2.06747  -0.00002  -0.00007   0.00004  -0.00004   2.06743
   R51        2.07608  -0.00005  -0.00035   0.00012  -0.00023   2.07585
   R52        2.07291  -0.00002  -0.00016  -0.00004  -0.00023   2.07268
   R53        2.92179  -0.00006  -0.00012   0.00008   0.00004   2.92183
   R54        2.07436  -0.00005  -0.00021   0.00015  -0.00006   2.07430
   R55        2.07581  -0.00002  -0.00021   0.00006  -0.00015   2.07566
   R56        2.94775  -0.00002  -0.00025   0.00013  -0.00008   2.94767
   R57        2.07280  -0.00002  -0.00003  -0.00016  -0.00018   2.07262
   R58        2.07061  -0.00001  -0.00004  -0.00005  -0.00009   2.07052
   R59        2.86565   0.00003   0.00004   0.00013   0.00017   2.86582
   R60        2.44110  -0.00001   0.00049  -0.00020   0.00030   2.44139
   R61        2.52846   0.00003  -0.00005  -0.00013  -0.00018   2.52828
   R62        3.76276  -0.00008  -0.00028   0.00012  -0.00017   3.76259
   R63        1.96664   0.00004  -0.00005   0.00010   0.00004   1.96668
   R64        1.91475   0.00000   0.00012  -0.00014  -0.00003   1.91472
    A1        1.94104  -0.00004  -0.00025   0.00039   0.00014   1.94118
    A2        1.93069   0.00000   0.00013  -0.00033  -0.00018   1.93051
    A3        1.93518  -0.00002  -0.00021  -0.00041  -0.00061   1.93457
    A4        1.88522   0.00003   0.00020   0.00006   0.00025   1.88547
    A5        1.88543   0.00002  -0.00022  -0.00017  -0.00041   1.88502
    A6        1.88427   0.00002   0.00037   0.00048   0.00085   1.88512
    A7        1.99469  -0.00001  -0.00008   0.00024   0.00020   1.99489
    A8        1.91077   0.00001   0.00013   0.00011   0.00025   1.91101
    A9        1.91537  -0.00001  -0.00016  -0.00023  -0.00041   1.91495
   A10        1.87429   0.00000   0.00005  -0.00023  -0.00019   1.87410
   A11        1.89984   0.00001   0.00005   0.00007   0.00011   1.89995
   A12        1.86410   0.00000   0.00001   0.00003   0.00005   1.86415
   A13        1.96268  -0.00002  -0.00113  -0.00113  -0.00227   1.96041
   A14        1.91816  -0.00001   0.00000  -0.00102  -0.00100   1.91716
   A15        1.90199   0.00000   0.00021   0.00046   0.00066   1.90265
   A16        1.88247   0.00002   0.00027   0.00052   0.00079   1.88326
   A17        1.89679   0.00001   0.00049   0.00058   0.00108   1.89787
   A18        1.90077   0.00000   0.00019   0.00065   0.00084   1.90161
   A19        2.02014  -0.00006  -0.00058   0.00006  -0.00057   2.01957
   A20        2.12448   0.00005  -0.00003   0.00004   0.00007   2.12455
   A21        2.13801   0.00002   0.00061  -0.00014   0.00045   2.13846
   A22        2.01880  -0.00003   0.00144  -0.00190  -0.00046   2.01834
   A23        1.48159  -0.00005  -0.00185   0.00019  -0.00167   1.47993
   A24        1.94245   0.00000  -0.00016   0.00061   0.00050   1.94295
   A25        1.92409   0.00001   0.00004  -0.00021  -0.00021   1.92388
   A26        1.95708  -0.00001   0.00006  -0.00021  -0.00008   1.95700
   A27        1.88459  -0.00001  -0.00015  -0.00026  -0.00049   1.88410
   A28        1.88946   0.00001   0.00001   0.00065   0.00071   1.89018
   A29        1.86295   0.00000   0.00020  -0.00062  -0.00048   1.86247
   A30        1.96725   0.00002  -0.00027   0.00134   0.00077   1.96802
   A31        1.91793  -0.00002  -0.00002  -0.00006   0.00003   1.91796
   A32        1.90991   0.00000   0.00026  -0.00037  -0.00005   1.90987
   A33        1.88826   0.00000   0.00000  -0.00001   0.00006   1.88833
   A34        1.92158  -0.00001   0.00022  -0.00072  -0.00042   1.92116
   A35        1.85549   0.00000  -0.00019  -0.00026  -0.00047   1.85502
   A36        2.30903   0.00000   0.00041  -0.00051   0.00004   2.30907
   A37        2.13977   0.00002  -0.00042   0.00072   0.00011   2.13987
   A38        1.83438  -0.00002  -0.00001  -0.00019  -0.00014   1.83424
   A39        1.90806   0.00003   0.00001   0.00024   0.00015   1.90821
   A40        2.25519  -0.00005  -0.00048  -0.00062  -0.00105   2.25414
   A41        2.11950   0.00002   0.00044   0.00024   0.00074   2.12024
   A42        1.90099   0.00000   0.00000  -0.00005  -0.00007   1.90093
   A43        2.18657  -0.00001  -0.00004  -0.00040  -0.00044   2.18613
   A44        2.19520   0.00000   0.00005   0.00038   0.00044   2.19564
   A45        1.91427   0.00000   0.00014  -0.00001   0.00015   1.91441
   A46        2.16680   0.00005   0.00042   0.00002   0.00044   2.16724
   A47        2.20211  -0.00005  -0.00056  -0.00001  -0.00059   2.20153
   A48        1.86705  -0.00001  -0.00013   0.00000  -0.00009   1.86696
   A49        2.21245  -0.00008  -0.00175   0.00042  -0.00107   2.21138
   A50        2.19651   0.00009   0.00183  -0.00112   0.00042   2.19693
   A51        1.94760  -0.00001  -0.00029   0.00032   0.00002   1.94762
   A52        1.93463  -0.00002  -0.00029   0.00022  -0.00007   1.93456
   A53        1.92210   0.00001   0.00003   0.00000  -0.00003   1.92207
   A54        1.88746   0.00001   0.00028  -0.00052  -0.00017   1.88729
   A55        1.88245   0.00001   0.00035  -0.00047  -0.00012   1.88234
   A56        1.88767   0.00001  -0.00005   0.00042   0.00037   1.88804
   A57        1.96347   0.00001  -0.00041   0.00069   0.00012   1.96359
   A58        1.90838  -0.00001   0.00002  -0.00004   0.00003   1.90842
   A59        1.91206   0.00000   0.00006   0.00011   0.00023   1.91228
   A60        1.89549   0.00001   0.00066  -0.00065   0.00006   1.89555
   A61        1.92425  -0.00001  -0.00013   0.00000  -0.00008   1.92417
   A62        1.85701   0.00000  -0.00018  -0.00018  -0.00038   1.85663
   A63        2.30315   0.00001  -0.00009   0.00078   0.00070   2.30385
   A64        2.14940   0.00002  -0.00001  -0.00065  -0.00069   2.14872
   A65        1.82731  -0.00002  -0.00001  -0.00003   0.00000   1.82731
   A66        1.91521   0.00002   0.00001   0.00005   0.00002   1.91523
   A67        2.24532  -0.00001   0.00002  -0.00029  -0.00024   2.24508
   A68        2.12251  -0.00001  -0.00007   0.00025   0.00021   2.12272
   A69        1.90465   0.00002   0.00006  -0.00010  -0.00006   1.90459
   A70        2.18916  -0.00003  -0.00018  -0.00003  -0.00020   2.18896
   A71        2.18929   0.00000   0.00010   0.00012   0.00022   2.18952
   A72        1.91410  -0.00002  -0.00001  -0.00005  -0.00007   1.91403
   A73        2.17283   0.00002  -0.00003   0.00035   0.00032   2.17315
   A74        2.19612   0.00001   0.00005  -0.00031  -0.00025   2.19588
   A75        1.86335   0.00000  -0.00005   0.00014   0.00014   1.86348
   A76        2.18594   0.00000  -0.00176   0.00689   0.00507   2.19101
   A77        2.16373   0.00000   0.00051  -0.00415  -0.00365   2.16008
   A78        2.00394   0.00004   0.00025  -0.00010   0.00016   2.00410
   A79        2.22395   0.00003   0.00207  -0.00193   0.00012   2.22407
   A80        1.97004  -0.00009   0.00063  -0.00274  -0.00203   1.96801
   A81        1.05583  -0.00002  -0.00037  -0.00559  -0.00602   1.04981
   A82        3.00349   0.00009   0.00226   0.00068   0.00293   3.00642
   A83        1.88499   0.00002  -0.00008   0.00004  -0.00003   1.88496
   A84        1.88124  -0.00001   0.00005  -0.00001   0.00006   1.88130
   A85        1.95307  -0.00001   0.00020  -0.00060  -0.00042   1.95264
   A86        1.87500   0.00000   0.00010  -0.00030  -0.00017   1.87483
   A87        1.94232  -0.00003  -0.00025   0.00069   0.00041   1.94273
   A88        1.92431   0.00002  -0.00003   0.00018   0.00014   1.92446
   A89        1.91765  -0.00004  -0.00044   0.00060   0.00014   1.91779
   A90        1.91398   0.00000   0.00051  -0.00009   0.00041   1.91439
   A91        1.98995   0.00006   0.00008  -0.00010   0.00002   1.98998
   A92        1.86664   0.00002   0.00009  -0.00053  -0.00043   1.86621
   A93        1.87819  -0.00001  -0.00012   0.00044   0.00031   1.87850
   A94        1.89312  -0.00003  -0.00014  -0.00035  -0.00050   1.89262
   A95        1.91759  -0.00001   0.00002   0.00021   0.00023   1.91782
   A96        1.91275  -0.00004  -0.00007  -0.00018  -0.00025   1.91250
   A97        1.91950   0.00005  -0.00006  -0.00047  -0.00054   1.91896
   A98        1.88805   0.00002   0.00016  -0.00014   0.00001   1.88806
   A99        1.92614  -0.00001   0.00039  -0.00036   0.00003   1.92617
   A100       1.89941  -0.00002  -0.00044   0.00096   0.00052   1.89993
   A101       2.07112   0.00004  -0.00020  -0.00012  -0.00029   2.07083
   A102       2.07266   0.00017   0.00027  -0.00001   0.00025   2.07290
   A103       2.13726  -0.00021  -0.00006   0.00007   0.00000   2.13726
   A104       2.56290  -0.00012   0.00164  -0.00794  -0.00638   2.55652
   A105       2.14906  -0.00001   0.00043  -0.00173  -0.00129   2.14777
   A106       2.07981   0.00000  -0.00002   0.00005   0.00004   2.07985
   A107       2.02930   0.00002  -0.00005   0.00092   0.00088   2.03018
   A108       1.72769  -0.00008   0.00309   0.00094   0.00376   1.73145
   A109       1.86775   0.00013   0.00066   0.00009   0.00096   1.86871
   A110       1.81280  -0.00002   0.00320  -0.01247  -0.00942   1.80338
   A111       1.99768   0.00003   0.00083  -0.00979  -0.00893   1.98874
   A112       1.87536   0.00013   0.00078   0.00344   0.00437   1.87973
   A113       2.12943  -0.00018  -0.00621   0.01438   0.00810   2.13753
    D1       -0.94976   0.00001  -0.00204  -0.00125  -0.00330  -0.95305
    D2        1.15320   0.00000  -0.00193  -0.00130  -0.00323   1.14997
    D3       -3.08933   0.00001  -0.00193  -0.00133  -0.00326  -3.09259
    D4       -3.04474   0.00001  -0.00221  -0.00137  -0.00358  -3.04832
    D5       -0.94179   0.00000  -0.00211  -0.00142  -0.00351  -0.94529
    D6        1.09887   0.00000  -0.00211  -0.00145  -0.00354   1.09533
    D7        1.14849  -0.00001  -0.00263  -0.00148  -0.00413   1.14436
    D8       -3.03174  -0.00002  -0.00252  -0.00153  -0.00406  -3.03580
    D9       -0.99108  -0.00001  -0.00252  -0.00156  -0.00410  -0.99518
   D10       -1.02327  -0.00001   0.00228  -0.00111   0.00118  -1.02209
   D11        1.07402   0.00000   0.00187  -0.00189   0.00000   1.07402
   D12       -3.12755  -0.00001   0.00224  -0.00142   0.00083  -3.12671
   D13        3.13678   0.00000   0.00212  -0.00124   0.00088   3.13766
   D14       -1.04912   0.00000   0.00172  -0.00202  -0.00030  -1.04942
   D15        1.03250   0.00000   0.00208  -0.00156   0.00053   1.03303
   D16        1.12473  -0.00001   0.00206  -0.00119   0.00087   1.12560
   D17       -3.06117  -0.00001   0.00165  -0.00198  -0.00031  -3.06148
   D18       -0.97955  -0.00001   0.00202  -0.00151   0.00052  -0.97903
   D19       -1.29100  -0.00003  -0.00544  -0.02250  -0.02790  -1.31890
   D20        1.81548   0.00000  -0.00580  -0.02370  -0.02946   1.78602
   D21        2.87439  -0.00002  -0.00491  -0.02087  -0.02576   2.84863
   D22       -0.30232   0.00001  -0.00527  -0.02207  -0.02732  -0.32964
   D23        0.81627  -0.00004  -0.00556  -0.02224  -0.02778   0.78849
   D24       -2.36044   0.00000  -0.00592  -0.02344  -0.02935  -2.38978
   D25        3.12890   0.00004  -0.00135  -0.00540  -0.00676   3.12214
   D26        0.02273   0.00001  -0.00097  -0.00419  -0.00518   0.01755
   D27        2.98629  -0.00008   0.00008   0.00377   0.00384   2.99013
   D28       -0.19281  -0.00004  -0.00033   0.00249   0.00215  -0.19065
   D29       -1.51253   0.00006   0.00392   0.01355   0.01751  -1.49502
   D30        1.05343   0.00006   0.00141   0.00564   0.00710   1.06053
   D31       -0.99118   0.00001  -0.00081   0.00519   0.00429  -0.98689
   D32        1.11634   0.00000  -0.00101   0.00603   0.00491   1.12125
   D33       -3.13561   0.00000  -0.00110   0.00547   0.00433  -3.13128
   D34       -3.08191   0.00001  -0.00055   0.00526   0.00472  -3.07719
   D35       -0.97439   0.00001  -0.00074   0.00609   0.00534  -0.96905
   D36        1.05684   0.00000  -0.00083   0.00554   0.00476   1.06160
   D37        1.12826   0.00001  -0.00086   0.00632   0.00551   1.13377
   D38       -3.04741   0.00001  -0.00106   0.00715   0.00613  -3.04127
   D39       -1.01618   0.00000  -0.00114   0.00659   0.00555  -1.01062
   D40        2.35452  -0.00003  -0.01351   0.03127   0.01778   2.37230
   D41       -0.78122  -0.00002  -0.01176   0.02734   0.01563  -0.76559
   D42        0.23012  -0.00002  -0.01332   0.03049   0.01720   0.24731
   D43       -2.90562  -0.00001  -0.01156   0.02656   0.01504  -2.89058
   D44       -1.79077  -0.00002  -0.01321   0.03119   0.01796  -1.77281
   D45        1.35668  -0.00001  -0.01146   0.02727   0.01580   1.37248
   D46       -3.14110   0.00002   0.00228  -0.00427  -0.00196   3.14013
   D47       -0.03108   0.00000   0.00204  -0.00942  -0.00737  -0.03845
   D48       -0.00461   0.00001   0.00075  -0.00084  -0.00008  -0.00469
   D49        3.10540  -0.00001   0.00050  -0.00599  -0.00548   3.09992
   D50        3.13777  -0.00002  -0.00136   0.00340   0.00201   3.13978
   D51        0.02599   0.00000  -0.00170   0.00580   0.00408   0.03007
   D52        0.00067  -0.00002  -0.00002   0.00039   0.00035   0.00102
   D53       -3.11112   0.00001  -0.00037   0.00279   0.00243  -3.10869
   D54        0.00695  -0.00001  -0.00121   0.00100  -0.00023   0.00673
   D55       -3.01152  -0.00001  -0.00117   0.00708   0.00593  -3.00559
   D56       -3.10597   0.00001  -0.00097   0.00569   0.00473  -3.10124
   D57        0.15875   0.00001  -0.00092   0.01178   0.01088   0.16963
   D58        0.00372   0.00001  -0.00075   0.00022  -0.00051   0.00320
   D59       -3.13910   0.00001  -0.00012   0.00239   0.00229  -3.13681
   D60        3.11532  -0.00001  -0.00040  -0.00221  -0.00262   3.11270
   D61       -0.02750  -0.00001   0.00023  -0.00004   0.00018  -0.02732
   D62       -0.00648   0.00000   0.00119  -0.00074   0.00045  -0.00603
   D63        3.01343  -0.00001   0.00083  -0.00661  -0.00577   3.00766
   D64        3.13637   0.00000   0.00054  -0.00296  -0.00242   3.13395
   D65       -0.12691  -0.00001   0.00018  -0.00884  -0.00865  -0.13555
   D66        2.14138  -0.00004   0.00490  -0.06274  -0.05785   2.08353
   D67        0.06219  -0.00009   0.00241  -0.05239  -0.04998   0.01221
   D68       -2.21155   0.00007   0.00752  -0.06204  -0.05448  -2.26603
   D69       -0.85478  -0.00004   0.00516  -0.05566  -0.05051  -0.90529
   D70       -2.93397  -0.00008   0.00266  -0.04530  -0.04264  -2.97661
   D71        1.07548   0.00007   0.00777  -0.05496  -0.04715   1.02833
   D72       -1.05377   0.00001   0.00203  -0.00447  -0.00249  -1.05625
   D73        3.12188   0.00000   0.00144  -0.00408  -0.00266   3.11922
   D74        1.09304   0.00001   0.00162  -0.00391  -0.00235   1.09070
   D75        1.05110   0.00000   0.00199  -0.00477  -0.00274   1.04836
   D76       -1.05645  -0.00001   0.00141  -0.00437  -0.00291  -1.05936
   D77       -3.08528   0.00000   0.00158  -0.00420  -0.00260  -3.08788
   D78        3.13935   0.00000   0.00176  -0.00410  -0.00234   3.13701
   D79        1.03180  -0.00001   0.00118  -0.00371  -0.00251   1.02929
   D80       -0.99703   0.00000   0.00135  -0.00353  -0.00219  -0.99923
   D81       -1.66358   0.00000   0.01394  -0.01779  -0.00381  -1.66740
   D82        1.37643   0.00000   0.01252  -0.01625  -0.00374   1.37269
   D83        0.45135   0.00000   0.01416  -0.01783  -0.00366   0.44769
   D84       -2.79182   0.00000   0.01274  -0.01629  -0.00359  -2.79541
   D85        2.47965   0.00000   0.01425  -0.01842  -0.00413   2.47551
   D86       -0.76353   0.00000   0.01282  -0.01688  -0.00406  -0.76759
   D87        3.03768   0.00001  -0.00083   0.00193   0.00098   3.03866
   D88       -0.12226  -0.00001  -0.00268   0.00267  -0.00002  -0.12228
   D89       -0.01603   0.00001   0.00040   0.00063   0.00096  -0.01507
   D90        3.10721   0.00000  -0.00145   0.00137  -0.00004   3.10718
   D91       -3.05402   0.00000   0.00096  -0.00175  -0.00070  -3.05472
   D92        0.10119   0.00002   0.00217  -0.00040   0.00180   0.10299
   D93        0.00954  -0.00001  -0.00014  -0.00051  -0.00060   0.00894
   D94       -3.11844   0.00002   0.00107   0.00083   0.00190  -3.11653
   D95        0.01685  -0.00001  -0.00052  -0.00053  -0.00098   0.01586
   D96       -2.74137  -0.00001   0.00259  -0.00675  -0.00401  -2.74538
   D97       -3.10792   0.00000   0.00117  -0.00120  -0.00006  -3.10798
   D98        0.41705   0.00000   0.00428  -0.00743  -0.00309   0.41396
   D99        0.00066   0.00000  -0.00018   0.00020   0.00000   0.00066
   D100       3.12598   0.00000   0.00094  -0.00064   0.00023   3.12622
   D101       3.12863  -0.00002  -0.00140  -0.00114  -0.00250   3.12613
   D102      -0.02923  -0.00002  -0.00028  -0.00199  -0.00227  -0.03150
   D103      -0.01054   0.00001   0.00043   0.00020   0.00059  -0.00994
   D104       2.75381   0.00001  -0.00330   0.00935   0.00593   2.75974
   D105      -3.13559   0.00001  -0.00071   0.00105   0.00035  -3.13524
   D106      -0.37124   0.00001  -0.00444   0.01020   0.00569  -0.36556
   D107       1.19827  -0.00005  -0.00718  -0.00011  -0.00749   1.19078
   D108      -3.10543   0.00007  -0.00438  -0.00310  -0.00758  -3.11301
   D109      -0.68148  -0.00004  -0.01201   0.01210   0.00011  -0.68138
   D110      -1.49675  -0.00005  -0.00328  -0.00886  -0.01226  -1.50900
   D111       0.48274   0.00007  -0.00048  -0.01185  -0.01234   0.47039
   D112       2.90668  -0.00004  -0.00811   0.00335  -0.00466   2.90202
   D113      -0.81185  -0.00005   0.00028  -0.00438  -0.00414  -0.81599
   D114       1.86318  -0.00011   0.00821  -0.01737  -0.00917   1.85400
   D115       2.93512   0.00001  -0.00221  -0.00035  -0.00252   2.93260
   D116       0.19169   0.00004  -0.00937   0.01063   0.00128   0.19297
   D117       2.86284  -0.00001  -0.00547   0.02449   0.01898   2.88181
   D118       0.96768  -0.00001  -0.00998   0.02796   0.01818   0.98586
   D119      -1.34111  -0.00005  -0.00494   0.01752   0.01255  -1.32856
   D120      -0.73784  -0.00004   0.00224   0.01229   0.01450  -0.72334
   D121      -2.63300  -0.00004  -0.00227   0.01577   0.01370  -2.61929
   D122       1.34140  -0.00008   0.00277   0.00532   0.00808   1.34947
   D123       3.06840   0.00000   0.00224  -0.00350  -0.00125   3.06714
   D124       1.02144   0.00000   0.00208  -0.00315  -0.00106   1.02038
   D125      -1.10498   0.00000   0.00182  -0.00256  -0.00073  -1.10571
   D126      -1.10400   0.00000   0.00211  -0.00339  -0.00130  -1.10530
   D127       3.13223   0.00000   0.00195  -0.00304  -0.00110   3.13113
   D128       1.00581   0.00000   0.00169  -0.00245  -0.00077   1.00503
   D129       0.97480   0.00000   0.00206  -0.00321  -0.00115   0.97365
   D130      -1.07216   0.00000   0.00190  -0.00286  -0.00096  -1.07311
   D131       3.08461   0.00000   0.00164  -0.00227  -0.00063   3.08398
   D132      -1.13517   0.00000   0.00265  -0.00968  -0.00702  -1.14219
   D133       3.07574   0.00001   0.00249  -0.00952  -0.00703   3.06871
   D134       0.98837   0.00002   0.00311  -0.01029  -0.00718   0.98119
   D135       0.99648  -0.00002   0.00206  -0.00866  -0.00660   0.98988
   D136      -1.07580  -0.00001   0.00190  -0.00850  -0.00660  -1.08240
   D137       3.12002   0.00000   0.00252  -0.00928  -0.00676   3.11326
   D138       3.01013  -0.00002   0.00204  -0.00923  -0.00720   3.00293
   D139       0.93785  -0.00001   0.00188  -0.00908  -0.00720   0.93065
   D140      -1.14952   0.00000   0.00250  -0.00985  -0.00736  -1.15688
   D141       1.23901  -0.00004   0.00010  -0.01133  -0.01123   1.22777
   D142      -1.83392  -0.00004  -0.00006  -0.01040  -0.01044  -1.84436
   D143      -2.92575  -0.00002   0.00034  -0.01161  -0.01128  -2.93703
   D144       0.28451  -0.00002   0.00018  -0.01068  -0.01049   0.27402
   D145      -0.85647  -0.00002   0.00049  -0.01142  -0.01093  -0.86740
   D146       2.35378  -0.00001   0.00034  -0.01049  -0.01014   2.34365
   D147      -2.90416  -0.00014  -0.00094  -0.00698  -0.00785  -2.91200
   D148       0.16609  -0.00013  -0.00077  -0.00795  -0.00866   0.15743
   D149       2.83372   0.00001   0.00085  -0.00445  -0.00361   2.83011
   D150      -0.06033  -0.00003  -0.00104  -0.00092  -0.00197  -0.06230
   D151      -0.23647   0.00001   0.00069  -0.00348  -0.00278  -0.23925
   D152      -3.13052  -0.00003  -0.00120   0.00006  -0.00113  -3.13165
   D153       1.72889  -0.00013  -0.00030  -0.00203  -0.00213   1.72675
   D154      -2.73464  -0.00018   0.00452  -0.00467  -0.00022  -2.73486
   D155      -0.37676  -0.00017   0.00034  -0.00072  -0.00047  -0.37724
         Item               Value     Threshold  Converged?
 Maximum Force            0.000212     0.000450     YES
 RMS     Force            0.000040     0.000300     YES
 Maximum Displacement     0.252198     0.001800     NO 
 RMS     Displacement     0.038036     0.001200     NO 
 Predicted change in Energy=-7.448649D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.145064    0.767533    0.985964
      2          6           0       -4.536215    1.470782   -0.333928
      3          6           0       -4.666179    0.514010   -1.555695
      4          6           0       -3.379747   -0.241730   -1.835640
      5          8           0       -2.407074    0.465295   -2.419620
      6          8           0       -3.231475   -1.453935   -1.496299
      7          6           0       -1.291219    5.035322    1.767874
      8          6           0       -0.769690    4.563869    0.391531
      9          6           0       -0.262478    3.150652    0.415468
     10          6           0       -0.433962    2.084297   -0.450812
     11          7           0        0.551113    2.656173    1.447486
     12          6           0        0.845310    1.345445    1.190729
     13          7           0        0.264973    0.968657    0.040619
     14          6           0        6.039452    1.252128    1.178976
     15          6           0        5.965071   -0.195988    0.616176
     16          6           0        4.734592   -0.427408   -0.216255
     17          6           0        3.493901   -0.963173    0.091514
     18          7           0        4.614191    0.009600   -1.545207
     19          6           0        3.345631   -0.251844   -1.990343
     20          7           0        2.635735   -0.837350   -1.013179
     21          1           0       -4.837838   -0.050923    1.220528
     22          1           0       -4.163044    1.478214    1.822562
     23          1           0       -3.134168    0.347445    0.919581
     24          1           0       -5.503838    1.975086   -0.207762
     25          1           0       -3.799819    2.250986   -0.570608
     26          1           0       -5.455239   -0.222055   -1.369181
     27          1           0       -4.929714    1.101434   -2.442859
     28          1           0       -2.078177    4.371436    2.144755
     29          1           0       -1.710117    6.044722    1.688844
     30          1           0       -0.490825    5.083252    2.519643
     31          1           0       -1.571265    4.626977   -0.352304
     32          1           0        0.023708    5.243958    0.048416
     33          1           0       -1.020561    2.028378   -1.354772
     34          1           0        0.844304    3.180063    2.262074
     35          1           0        1.452292    0.725149    1.829176
     36          1           0        6.065918    1.997335    0.373950
     37          1           0        5.173307    1.468193    1.815692
     38          1           0        6.946376    1.376366    1.781738
     39          1           0        5.963568   -0.909086    1.448116
     40          1           0        6.868018   -0.408765    0.027395
     41          1           0        3.172451   -1.434854    1.006293
     42          1           0        5.352425    0.436183   -2.092046
     43          1           0        2.980350   -0.004711   -2.974444
     44          8           0       -0.288183   -0.693526   -2.664448
     45          1           0       -0.166910   -1.276850   -3.432967
     46          1           0       -1.439639   -0.095146   -2.610337
     47          6           0       -2.324609   -1.730241    3.205039
     48          1           0       -2.397337   -1.163669    2.271969
     49          1           0       -3.184473   -2.411931    3.256150
     50          1           0       -2.418275   -1.020659    4.036137
     51          6           0       -0.988789   -2.502025    3.307830
     52          1           0       -0.917290   -2.995894    4.285513
     53          1           0       -0.148524   -1.797578    3.243194
     54          6           0       -0.801337   -3.595496    2.211347
     55          1           0       -1.547226   -4.388569    2.344075
     56          1           0        0.194189   -4.043276    2.305779
     57          6           0       -0.930833   -2.974499    0.833870
     58          8           0        0.005909   -2.187641    0.418595
     59          7           0       -2.046137   -3.197438    0.129314
     60          1           0       -2.332177   -2.611017   -0.681487
     61          1           0       -2.752854   -3.817774    0.506629
     62         30           0        0.560895   -0.837708   -0.935679
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1721710      0.1086080      0.0925789
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2965.0707145743 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19714 LenP2D=   74254.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995   -0.002953    0.001273    0.000127 Ang=  -0.37 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48719842     A.U. after   10 cycles
            NFock= 10  Conv=0.89D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19714 LenP2D=   74254.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000076691    0.000025144    0.000016522
      3        6          -0.000014048   -0.000055717   -0.000005536
      4        6           0.000256169    0.000106811   -0.000073986
      5        8          -0.000191312   -0.000117634    0.000090428
      6        8           0.000072970   -0.000036776   -0.000008876
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000032339   -0.000011666   -0.000111150
      9        6           0.000058960    0.000006029    0.000076877
     10        6          -0.000002210   -0.000003082    0.000049721
     11        7           0.000062699    0.000168335   -0.000117107
     12        6          -0.000000345   -0.000231587    0.000104412
     13        7           0.000000266    0.000014242   -0.000005103
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000018718   -0.000060564    0.000041737
     16        6           0.000100263    0.000086200   -0.000086071
     17        6           0.000023990   -0.000068892   -0.000052460
     18        7          -0.000038449   -0.000052391    0.000095585
     19        6           0.000021158   -0.000067699   -0.000049917
     20        7          -0.000101112    0.000106800   -0.000028518
     21        1           0.000042168    0.000045146   -0.000067170
     22        1          -0.000004750   -0.000003583   -0.000023836
     23        1          -0.000019921   -0.000030823   -0.000020433
     24        1           0.000001347   -0.000012519   -0.000010323
     25        1           0.000034702   -0.000001617    0.000015747
     26        1          -0.000000127   -0.000011520    0.000010483
     27        1           0.000001181    0.000025317    0.000005459
     28        1          -0.000008417   -0.000018803    0.000009296
     29        1           0.000023683   -0.000053473    0.000024443
     30        1           0.000030937   -0.000021611    0.000073330
     31        1          -0.000018564   -0.000015766   -0.000008572
     32        1           0.000009776   -0.000000003    0.000034337
     33        1           0.000000700   -0.000014951    0.000025852
     34        1           0.000023918   -0.000007671    0.000007424
     35        1          -0.000042928   -0.000011900   -0.000002346
     36        1          -0.000014594    0.000011331   -0.000025347
     37        1          -0.000056637    0.000002516    0.000011046
     38        1          -0.000040542   -0.000005831   -0.000025662
     39        1          -0.000026380    0.000015168    0.000007326
     40        1          -0.000009842    0.000027382   -0.000010278
     41        1           0.000006896    0.000060637    0.000022076
     42        1          -0.000011306    0.000025464    0.000006492
     43        1          -0.000015283    0.000022892    0.000010113
     44        8           0.000018315   -0.000237271   -0.000023745
     45        1          -0.000014705    0.000140210    0.000090021
     46        1          -0.000044517   -0.000047122   -0.000074118
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000017834   -0.000006280   -0.000010472
     49        1           0.000024380   -0.000030084    0.000004851
     50        1          -0.000005317    0.000047230    0.000056988
     51        6          -0.000014408   -0.000058691    0.000024231
     52        1          -0.000034743   -0.000020494   -0.000040259
     53        1           0.000001621    0.000056801   -0.000019474
     54        6           0.000040873    0.000047494   -0.000005818
     55        1          -0.000028831   -0.000008582    0.000000722
     56        1           0.000038612   -0.000009426    0.000002566
     57        6           0.000004942    0.000066613    0.000359713
     58        8          -0.000084240   -0.000322724   -0.000328697
     59        7          -0.000027152    0.000158102   -0.000156116
     60        1          -0.000012379    0.000015142    0.000014186
     61        1          -0.000010179    0.000011580   -0.000003317
     62       30           0.000084728    0.000179403    0.000018429
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000359713 RMS     0.000072756

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000286065 RMS     0.000058654
 Search for a local minimum.
 Step number 102 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   81   82   83   84   85
                                                     86   87   88   89   90
                                                     91   92   93   94   95
                                                     96   97   98   99  100
                                                    101  102
 DE= -4.96D-06 DEPred=-7.45D-06 R= 6.66D-01
 TightC=F SS=  1.41D+00  RLast= 1.64D-01 DXNew= 3.9902D-01 4.9225D-01
 Trust test= 6.66D-01 RLast= 1.64D-01 DXMaxT set to 3.99D-01
 ITU=  1  1  1  1 -1 -1 -1  0  1  1  0  0  0  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0  0 -1  0  0  0  0  0  0 -1  1  1  1
 ITU=  1  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
     Eigenvalues ---    0.00031   0.00047   0.00064   0.00189   0.00219
     Eigenvalues ---    0.00238   0.00259   0.00268   0.00278   0.00346
     Eigenvalues ---    0.00434   0.00601   0.00754   0.00978   0.01042
     Eigenvalues ---    0.01273   0.01484   0.01558   0.01770   0.01964
     Eigenvalues ---    0.02054   0.02239   0.02285   0.02385   0.02423
     Eigenvalues ---    0.02536   0.02642   0.02784   0.02868   0.03081
     Eigenvalues ---    0.03272   0.03328   0.03610   0.03703   0.03783
     Eigenvalues ---    0.03946   0.04062   0.04214   0.04341   0.04515
     Eigenvalues ---    0.04617   0.04754   0.04790   0.05020   0.05220
     Eigenvalues ---    0.05283   0.05369   0.05371   0.05452   0.05469
     Eigenvalues ---    0.05522   0.05555   0.05571   0.05607   0.05636
     Eigenvalues ---    0.05690   0.06347   0.07088   0.07534   0.08458
     Eigenvalues ---    0.08634   0.08673   0.08902   0.09116   0.09457
     Eigenvalues ---    0.09548   0.09859   0.11109   0.11592   0.12412
     Eigenvalues ---    0.12481   0.12864   0.12891   0.13139   0.13401
     Eigenvalues ---    0.13629   0.14196   0.15065   0.15452   0.15730
     Eigenvalues ---    0.15843   0.15892   0.15942   0.15971   0.15988
     Eigenvalues ---    0.16002   0.16008   0.16033   0.16036   0.16044
     Eigenvalues ---    0.16077   0.16084   0.16103   0.16201   0.16552
     Eigenvalues ---    0.16584   0.16708   0.17567   0.17692   0.19102
     Eigenvalues ---    0.20038   0.20513   0.21409   0.21979   0.22527
     Eigenvalues ---    0.22771   0.22929   0.23227   0.23614   0.24175
     Eigenvalues ---    0.24491   0.24906   0.25216   0.26231   0.26595
     Eigenvalues ---    0.27798   0.28438   0.29039   0.29380   0.29704
     Eigenvalues ---    0.30086   0.30836   0.32369   0.32597   0.33587
     Eigenvalues ---    0.34619   0.35796   0.36774   0.36892   0.36970
     Eigenvalues ---    0.37050   0.37121   0.37148   0.37201   0.37212
     Eigenvalues ---    0.37219   0.37220   0.37228   0.37232   0.37237
     Eigenvalues ---    0.37243   0.37248   0.37253   0.37258   0.37271
     Eigenvalues ---    0.37283   0.37310   0.37379   0.37517   0.37569
     Eigenvalues ---    0.37691   0.37796   0.38565   0.39843   0.41590
     Eigenvalues ---    0.43489   0.44565   0.46320   0.47256   0.47459
     Eigenvalues ---    0.47717   0.47782   0.49506   0.50140   0.50987
     Eigenvalues ---    0.56807   0.57576   0.59748   0.59997   0.60750
     Eigenvalues ---    0.62261   0.65141   0.69114   2.396001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   102  101  100   99   98
 RFO step:  Lambda=-1.45940580D-06.
 DidBck=T Rises=F RFO-DIIS coefs:    0.67387   -0.96611    0.65395   -0.17905    0.81734
 Iteration  1 RMS(Cart)=  0.05437566 RMS(Int)=  0.00100568
 Iteration  2 RMS(Cart)=  0.00187870 RMS(Int)=  0.00009335
 Iteration  3 RMS(Cart)=  0.00000445 RMS(Int)=  0.00009333
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00009333
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438   0.00001   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105  -0.00003   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734  -0.00011   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383   0.00011   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117  -0.00014   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691   0.00008   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00015   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00001   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560  -0.00006   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908  -0.00002   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324  -0.00001   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00001   0.00000   0.00000   0.00000   6.28752
    R1        2.92125  -0.00002  -0.00006  -0.00003  -0.00017   2.92107
    R2        2.07425  -0.00007   0.00000  -0.00006  -0.00003   2.07422
    R3        2.07465  -0.00002  -0.00014   0.00002  -0.00010   2.07455
    R4        2.07250  -0.00001   0.00033  -0.00001   0.00031   2.07280
    R5        2.94277   0.00005  -0.00067   0.00002  -0.00067   2.94210
    R6        2.07572  -0.00001  -0.00003   0.00000  -0.00003   2.07569
    R7        2.07613   0.00002   0.00002   0.00003   0.00004   2.07618
    R8        2.86866   0.00005   0.00048  -0.00005   0.00042   2.86908
    R9        2.06940   0.00001  -0.00010   0.00001  -0.00010   2.06930
   R10        2.07145   0.00001   0.00040   0.00000   0.00040   2.07186
   R11        2.52617  -0.00020  -0.00025  -0.00006  -0.00034   2.52583
   R12        2.39524   0.00003   0.00004   0.00006   0.00009   2.39533
   R13        2.14332   0.00000   0.00458   0.00076   0.00533   2.14865
   R14        6.85885  -0.00010  -0.01337  -0.00142  -0.01477   6.84407
   R15        2.92058   0.00007   0.00097   0.00011   0.00095   2.92153
   R16        2.07189   0.00002   0.00000  -0.00003  -0.00001   2.07188
   R17        2.07062  -0.00006   0.00012  -0.00015   0.00014   2.07076
   R18        2.07705   0.00008  -0.00007   0.00006  -0.00013   2.07693
   R19        2.83775   0.00006  -0.00053   0.00011  -0.00059   2.83716
   R20        2.06992   0.00002  -0.00009  -0.00001  -0.00010   2.06982
   R21        2.07847   0.00000  -0.00006   0.00000  -0.00005   2.07841
   R22        2.61641  -0.00003   0.00009  -0.00003   0.00013   2.61654
   R23        2.65337   0.00001  -0.00012   0.00009  -0.00012   2.65324
   R24        2.65550  -0.00006   0.00051  -0.00003   0.00046   2.65596
   R25        2.03913  -0.00002   0.00059  -0.00006   0.00054   2.03966
   R26        2.58450   0.00019  -0.00015   0.00016  -0.00018   2.58432
   R27        1.91225   0.00001   0.00007   0.00001   0.00008   1.91233
   R28        2.53640   0.00002   0.00023   0.00003   0.00023   2.53663
   R29        2.03601  -0.00001  -0.00017  -0.00002  -0.00019   2.03581
   R30        3.92030  -0.00002   0.00042  -0.00002   0.00028   3.92058
   R31        2.93931   0.00001   0.00039  -0.00014   0.00042   2.93973
   R32        2.07363   0.00002  -0.00007   0.00007  -0.00007   2.07355
   R33        2.07207   0.00005   0.00020   0.00009   0.00020   2.07227
   R34        2.07119  -0.00005  -0.00009  -0.00007  -0.00009   2.07110
   R35        2.84124   0.00002   0.00013  -0.00005   0.00001   2.84125
   R36        2.07064   0.00000  -0.00004   0.00001  -0.00003   2.07060
   R37        2.07634  -0.00001  -0.00015   0.00002  -0.00013   2.07620
   R38        2.61922   0.00002   0.00022  -0.00001   0.00020   2.61942
   R39        2.65343  -0.00007  -0.00039   0.00005  -0.00035   2.65308
   R40        2.65412   0.00002   0.00026   0.00003   0.00024   2.65436
   R41        2.03761  -0.00001   0.00012   0.00001   0.00012   2.03773
   R42        2.58813   0.00004   0.00023   0.00000   0.00019   2.58832
   R43        1.91413   0.00000   0.00004   0.00001   0.00005   1.91418
   R44        2.53647   0.00000  -0.00015   0.00009  -0.00008   2.53639
   R45        2.03789   0.00000   0.00001   0.00002   0.00003   2.03792
   R46        3.92361  -0.00004   0.00097  -0.00007   0.00080   3.92441
   R47        1.83760  -0.00011  -0.00039   0.00004  -0.00036   1.83724
   R48        2.45434   0.00001  -0.00640  -0.00110  -0.00750   2.44684
   R49        3.64985  -0.00006  -0.00062   0.00015  -0.00044   3.64941
   R50        2.06743   0.00001  -0.00006  -0.00002  -0.00006   2.06737
   R51        2.07585   0.00000   0.00017  -0.00010   0.00003   2.07588
   R52        2.07268   0.00007   0.00011   0.00000   0.00007   2.07275
   R53        2.92183  -0.00001  -0.00013  -0.00011  -0.00014   2.92170
   R54        2.07430  -0.00003   0.00002  -0.00006  -0.00004   2.07426
   R55        2.07566   0.00004   0.00020  -0.00012   0.00009   2.07575
   R56        2.94767   0.00001   0.00011   0.00002   0.00018   2.94784
   R57        2.07262   0.00003   0.00014  -0.00002   0.00011   2.07273
   R58        2.07052   0.00004   0.00001  -0.00003  -0.00002   2.07050
   R59        2.86582  -0.00001   0.00004  -0.00003   0.00003   2.86584
   R60        2.44139  -0.00009  -0.00049   0.00038  -0.00007   2.44133
   R61        2.52828   0.00010   0.00006   0.00007   0.00013   2.52841
   R62        3.76259  -0.00001  -0.00044  -0.00018  -0.00059   3.76199
   R63        1.96668   0.00000   0.00025  -0.00009   0.00016   1.96684
   R64        1.91472   0.00000   0.00005   0.00002   0.00007   1.91480
    A1        1.94118  -0.00008  -0.00046  -0.00011  -0.00056   1.94062
    A2        1.93051   0.00000   0.00044  -0.00005   0.00040   1.93091
    A3        1.93457   0.00001   0.00045   0.00003   0.00051   1.93508
    A4        1.88547   0.00004  -0.00013   0.00005  -0.00011   1.88536
    A5        1.88502   0.00001   0.00036  -0.00005   0.00030   1.88532
    A6        1.88512   0.00002  -0.00069   0.00014  -0.00056   1.88456
    A7        1.99489   0.00003  -0.00046  -0.00005  -0.00055   1.99435
    A8        1.91101  -0.00001  -0.00010  -0.00002  -0.00009   1.91092
    A9        1.91495  -0.00001   0.00037   0.00001   0.00038   1.91534
   A10        1.87410  -0.00001   0.00035  -0.00001   0.00035   1.87446
   A11        1.89995   0.00000  -0.00001   0.00000   0.00000   1.89994
   A12        1.86415   0.00001  -0.00013   0.00007  -0.00007   1.86408
   A13        1.96041   0.00012   0.00158  -0.00007   0.00149   1.96190
   A14        1.91716  -0.00003   0.00118  -0.00009   0.00110   1.91827
   A15        1.90265  -0.00005  -0.00051   0.00001  -0.00051   1.90213
   A16        1.88326  -0.00002  -0.00061   0.00013  -0.00048   1.88278
   A17        1.89787  -0.00004  -0.00085  -0.00004  -0.00087   1.89700
   A18        1.90161   0.00002  -0.00088   0.00007  -0.00082   1.90080
   A19        2.01957  -0.00001   0.00001   0.00014   0.00011   2.01968
   A20        2.12455  -0.00002   0.00017  -0.00004   0.00017   2.12471
   A21        2.13846   0.00002  -0.00012  -0.00011  -0.00023   2.13823
   A22        2.01834  -0.00001   0.00176  -0.00051   0.00131   2.01964
   A23        1.47993  -0.00002   0.00170   0.00014   0.00182   1.48175
   A24        1.94295  -0.00001  -0.00074  -0.00005  -0.00076   1.94219
   A25        1.92388   0.00002   0.00030   0.00000   0.00025   1.92413
   A26        1.95700   0.00001  -0.00003  -0.00003   0.00005   1.95705
   A27        1.88410   0.00000   0.00038   0.00009   0.00034   1.88444
   A28        1.89018  -0.00002  -0.00092  -0.00007  -0.00092   1.88925
   A29        1.86247  -0.00001   0.00108   0.00007   0.00111   1.86358
   A30        1.96802   0.00005  -0.00194   0.00034  -0.00197   1.96605
   A31        1.91796  -0.00003  -0.00013  -0.00011  -0.00006   1.91791
   A32        1.90987  -0.00001   0.00061  -0.00009   0.00057   1.91043
   A33        1.88833  -0.00001   0.00011  -0.00015   0.00006   1.88838
   A34        1.92116  -0.00002   0.00097  -0.00011   0.00096   1.92212
   A35        1.85502   0.00002   0.00052   0.00011   0.00059   1.85561
   A36        2.30907  -0.00013   0.00051  -0.00013   0.00062   2.30969
   A37        2.13987   0.00015  -0.00078   0.00020  -0.00091   2.13896
   A38        1.83424  -0.00003   0.00024  -0.00007   0.00026   1.83450
   A39        1.90821   0.00007  -0.00032   0.00013  -0.00034   1.90787
   A40        2.25414  -0.00002   0.00096   0.00000   0.00105   2.25520
   A41        2.12024  -0.00005  -0.00043  -0.00015  -0.00048   2.11976
   A42        1.90093   0.00000   0.00007  -0.00001   0.00004   1.90097
   A43        2.18613   0.00002   0.00060  -0.00002   0.00059   2.18673
   A44        2.19564  -0.00002  -0.00060   0.00002  -0.00057   2.19507
   A45        1.91441  -0.00007  -0.00002  -0.00001   0.00001   1.91442
   A46        2.16724   0.00005   0.00019  -0.00002   0.00015   2.16739
   A47        2.20153   0.00002  -0.00017   0.00003  -0.00016   2.20137
   A48        1.86696   0.00002   0.00003  -0.00005   0.00004   1.86699
   A49        2.21138  -0.00004   0.00109  -0.00023   0.00135   2.21273
   A50        2.19693   0.00002  -0.00007   0.00026  -0.00031   2.19662
   A51        1.94762  -0.00001  -0.00023   0.00004  -0.00021   1.94742
   A52        1.93456  -0.00003  -0.00024  -0.00002  -0.00026   1.93430
   A53        1.92207   0.00001   0.00011   0.00006   0.00007   1.92215
   A54        1.88729   0.00001   0.00055  -0.00010   0.00057   1.88786
   A55        1.88234   0.00001   0.00042  -0.00001   0.00041   1.88275
   A56        1.88804   0.00001  -0.00060   0.00002  -0.00058   1.88746
   A57        1.96359   0.00005  -0.00073   0.00005  -0.00095   1.96264
   A58        1.90842  -0.00002  -0.00004  -0.00010  -0.00007   1.90835
   A59        1.91228  -0.00003  -0.00012   0.00007   0.00004   1.91233
   A60        1.89555  -0.00002   0.00064  -0.00013   0.00059   1.89613
   A61        1.92417  -0.00001   0.00005   0.00003   0.00015   1.92432
   A62        1.85663   0.00003   0.00026   0.00008   0.00031   1.85693
   A63        2.30385  -0.00007  -0.00083  -0.00003  -0.00086   2.30299
   A64        2.14872   0.00011   0.00066   0.00006   0.00067   2.14938
   A65        1.82731  -0.00004  -0.00002  -0.00002   0.00001   1.82732
   A66        1.91523   0.00005  -0.00005   0.00007  -0.00006   1.91517
   A67        2.24508  -0.00005   0.00045  -0.00002   0.00047   2.24555
   A68        2.12272   0.00000  -0.00039  -0.00004  -0.00039   2.12232
   A69        1.90459   0.00004   0.00012  -0.00001   0.00009   1.90468
   A70        2.18896  -0.00002  -0.00002  -0.00003  -0.00004   2.18892
   A71        2.18952  -0.00002  -0.00010   0.00003  -0.00005   2.18946
   A72        1.91403  -0.00001  -0.00001   0.00004   0.00000   1.91403
   A73        2.17315   0.00001  -0.00042   0.00003  -0.00037   2.17279
   A74        2.19588  -0.00001   0.00043  -0.00008   0.00037   2.19624
   A75        1.86348  -0.00004  -0.00006  -0.00008  -0.00006   1.86342
   A76        2.19101   0.00001  -0.00750   0.00006  -0.00754   2.18347
   A77        2.16008   0.00003   0.00598  -0.00053   0.00543   2.16551
   A78        2.00410   0.00001   0.00022  -0.00027  -0.00006   2.00403
   A79        2.22407   0.00003   0.00229  -0.00001   0.00217   2.22624
   A80        1.96801  -0.00005   0.00107  -0.00015   0.00109   1.96910
   A81        1.04981  -0.00006   0.01081  -0.00009   0.01078   1.06059
   A82        3.00642  -0.00006  -0.00157   0.00024  -0.00127   3.00515
   A83        1.88496   0.00001   0.00009   0.00009   0.00018   1.88515
   A84        1.88130   0.00000  -0.00013  -0.00001  -0.00013   1.88117
   A85        1.95264   0.00003   0.00065  -0.00003   0.00058   1.95322
   A86        1.87483   0.00002   0.00013  -0.00012   0.00007   1.87490
   A87        1.94273  -0.00006  -0.00083   0.00001  -0.00083   1.94190
   A88        1.92446   0.00000   0.00008   0.00005   0.00013   1.92458
   A89        1.91779  -0.00003  -0.00077  -0.00011  -0.00092   1.91687
   A90        1.91439  -0.00004   0.00040   0.00000   0.00040   1.91480
   A91        1.98998   0.00008  -0.00027   0.00009  -0.00011   1.98987
   A92        1.86621   0.00003   0.00055   0.00009   0.00065   1.86687
   A93        1.87850  -0.00004  -0.00038  -0.00007  -0.00047   1.87804
   A94        1.89262   0.00000   0.00051   0.00000   0.00049   1.89311
   A95        1.91782  -0.00004  -0.00051  -0.00008  -0.00063   1.91719
   A96        1.91250  -0.00001   0.00031  -0.00003   0.00028   1.91278
   A97        1.91896   0.00010   0.00067   0.00019   0.00094   1.91991
   A98        1.88806   0.00002   0.00023   0.00006   0.00030   1.88836
   A99        1.92617  -0.00002   0.00028   0.00001   0.00027   1.92645
   A100       1.89993  -0.00005  -0.00099  -0.00015  -0.00118   1.89874
   A101       2.07083   0.00007   0.00067  -0.00019   0.00054   2.07136
   A102       2.07290   0.00020  -0.00012   0.00019   0.00004   2.07294
   A103       2.13726  -0.00027  -0.00041   0.00000  -0.00043   2.13682
   A104       2.55652  -0.00012   0.01142  -0.00067   0.01067   2.56719
   A105       2.14777  -0.00001   0.00207  -0.00019   0.00189   2.14966
   A106       2.07985   0.00001  -0.00008   0.00002  -0.00006   2.07980
   A107       2.03018  -0.00001  -0.00092   0.00017  -0.00075   2.02943
   A108       1.73145  -0.00012  -0.00628   0.00063  -0.00622   1.72523
   A109       1.86871   0.00022  -0.00038  -0.00001  -0.00001   1.86869
   A110       1.80338  -0.00009   0.01784  -0.00097   0.01673   1.82011
   A111       1.98874  -0.00004   0.01562  -0.00114   0.01449   2.00323
   A112       1.87973   0.00023  -0.00626   0.00047  -0.00560   1.87414
   A113       2.13753  -0.00020  -0.01747   0.00097  -0.01662   2.12091
    D1       -0.95305   0.00001   0.00199  -0.00036   0.00162  -0.95144
    D2        1.14997   0.00000   0.00206  -0.00042   0.00163   1.15161
    D3       -3.09259   0.00001   0.00206  -0.00034   0.00172  -3.09088
    D4       -3.04832   0.00001   0.00217  -0.00032   0.00186  -3.04646
    D5       -0.94529   0.00000   0.00224  -0.00038   0.00188  -0.94342
    D6        1.09533   0.00001   0.00224  -0.00030   0.00196   1.09728
    D7        1.14436  -0.00002   0.00245  -0.00048   0.00197   1.14633
    D8       -3.03580  -0.00003   0.00252  -0.00053   0.00199  -3.03381
    D9       -0.99518  -0.00003   0.00252  -0.00045   0.00207  -0.99311
   D10       -1.02209  -0.00003   0.00103  -0.00100   0.00005  -1.02204
   D11        1.07402   0.00000   0.00210  -0.00094   0.00118   1.07520
   D12       -3.12671  -0.00002   0.00142  -0.00091   0.00053  -3.12618
   D13        3.13766  -0.00002   0.00120  -0.00094   0.00026   3.13792
   D14       -1.04942   0.00000   0.00227  -0.00088   0.00140  -1.04803
   D15        1.03303  -0.00001   0.00159  -0.00085   0.00075   1.03378
   D16        1.12560  -0.00003   0.00117  -0.00101   0.00016   1.12576
   D17       -3.06148   0.00000   0.00225  -0.00095   0.00129  -3.06019
   D18       -0.97903  -0.00002   0.00157  -0.00092   0.00065  -0.97839
   D19       -1.31890  -0.00001   0.03059  -0.00244   0.02817  -1.29072
   D20        1.78602   0.00002   0.03215  -0.00260   0.02958   1.81560
   D21        2.84863  -0.00003   0.02854  -0.00237   0.02618   2.87481
   D22       -0.32964   0.00000   0.03010  -0.00253   0.02759  -0.30206
   D23        0.78849  -0.00002   0.03038  -0.00250   0.02789   0.81638
   D24       -2.38978   0.00001   0.03195  -0.00266   0.02930  -2.36049
   D25        3.12214   0.00005   0.00937  -0.00033   0.00902   3.13116
   D26        0.01755   0.00003   0.00779  -0.00017   0.00759   0.02514
   D27        2.99013  -0.00001  -0.00625   0.00006  -0.00625   2.98388
   D28       -0.19065   0.00002  -0.00458  -0.00010  -0.00474  -0.19539
   D29       -1.49502   0.00006  -0.01511  -0.00240  -0.01751  -1.51253
   D30        1.06053   0.00002  -0.01065   0.00054  -0.01005   1.05047
   D31       -0.98689   0.00001  -0.00438   0.00035  -0.00417  -0.99107
   D32        1.12125   0.00000  -0.00563   0.00031  -0.00546   1.11579
   D33       -3.13128   0.00000  -0.00472   0.00033  -0.00446  -3.13574
   D34       -3.07719   0.00000  -0.00457   0.00027  -0.00428  -3.08147
   D35       -0.96905  -0.00001  -0.00582   0.00023  -0.00556  -0.97461
   D36        1.06160   0.00000  -0.00492   0.00025  -0.00456   1.05704
   D37        1.13377  -0.00002  -0.00612   0.00021  -0.00587   1.12790
   D38       -3.04127  -0.00002  -0.00736   0.00017  -0.00716  -3.04843
   D39       -1.01062  -0.00002  -0.00646   0.00018  -0.00616  -1.01678
   D40        2.37230  -0.00004  -0.04448  -0.00046  -0.04483   2.32747
   D41       -0.76559  -0.00004  -0.03896  -0.00010  -0.03895  -0.80454
   D42        0.24731  -0.00002  -0.04314  -0.00043  -0.04353   0.20378
   D43       -2.89058  -0.00002  -0.03763  -0.00008  -0.03765  -2.92823
   D44       -1.77281  -0.00003  -0.04435  -0.00042  -0.04478  -1.81760
   D45        1.37248  -0.00003  -0.03883  -0.00007  -0.03890   1.33358
   D46        3.14013   0.00002   0.00623   0.00009   0.00632  -3.13674
   D47       -0.03845   0.00001   0.01488  -0.00052   0.01439  -0.02406
   D48       -0.00469   0.00002   0.00141  -0.00022   0.00119  -0.00351
   D49        3.09992   0.00001   0.01006  -0.00083   0.00925   3.10917
   D50        3.13978  -0.00004  -0.00535   0.00002  -0.00536   3.13442
   D51        0.03007  -0.00001  -0.00766   0.00024  -0.00742   0.02265
   D52        0.00102  -0.00004  -0.00113   0.00029  -0.00085   0.00017
   D53       -3.10869  -0.00001  -0.00344   0.00051  -0.00292  -3.11161
   D54        0.00673   0.00001  -0.00119   0.00007  -0.00110   0.00563
   D55       -3.00559   0.00000  -0.01038   0.00020  -0.01007  -3.01566
   D56       -3.10124   0.00002  -0.00907   0.00062  -0.00846  -3.10970
   D57        0.16963   0.00001  -0.01827   0.00076  -0.01743   0.15220
   D58        0.00320   0.00005   0.00043  -0.00026   0.00020   0.00340
   D59       -3.13681   0.00003  -0.00341   0.00054  -0.00286  -3.13967
   D60        3.11270   0.00002   0.00278  -0.00049   0.00230   3.11500
   D61       -0.02732   0.00000  -0.00107   0.00032  -0.00076  -0.02807
   D62       -0.00603  -0.00004   0.00045   0.00012   0.00054  -0.00548
   D63        3.00766  -0.00004   0.00964  -0.00006   0.00956   3.01722
   D64        3.13395  -0.00002   0.00439  -0.00071   0.00367   3.13762
   D65       -0.13555  -0.00002   0.01357  -0.00089   0.01269  -0.12286
   D66        2.08353  -0.00007   0.09136  -0.00448   0.08681   2.17034
   D67        0.01221  -0.00005   0.07703  -0.00349   0.07356   0.08577
   D68       -2.26603   0.00012   0.08728  -0.00404   0.08325  -2.18278
   D69       -0.90529  -0.00008   0.08048  -0.00429   0.07616  -0.82914
   D70       -2.97661  -0.00007   0.06614  -0.00330   0.06291  -2.91371
   D71        1.02833   0.00010   0.07639  -0.00385   0.07260   1.10093
   D72       -1.05625   0.00001   0.00487  -0.00015   0.00464  -1.05161
   D73        3.11922   0.00001   0.00456   0.00004   0.00457   3.12378
   D74        1.09070   0.00001   0.00434  -0.00003   0.00421   1.09491
   D75        1.04836  -0.00001   0.00525  -0.00026   0.00504   1.05340
   D76       -1.05936   0.00000   0.00494  -0.00006   0.00497  -1.05439
   D77       -3.08788  -0.00001   0.00472  -0.00014   0.00461  -3.08326
   D78        3.13701  -0.00001   0.00442  -0.00021   0.00421   3.14122
   D79        1.02929   0.00000   0.00411  -0.00001   0.00413   1.03343
   D80       -0.99923  -0.00001   0.00389  -0.00009   0.00378  -0.99545
   D81       -1.66740   0.00000   0.01779  -0.00115   0.01668  -1.65071
   D82        1.37269   0.00000   0.01506  -0.00108   0.01395   1.38663
   D83        0.44769  -0.00001   0.01771  -0.00133   0.01639   0.46408
   D84       -2.79541  -0.00001   0.01498  -0.00126   0.01366  -2.78176
   D85        2.47551   0.00000   0.01842  -0.00130   0.01718   2.49270
   D86       -0.76759   0.00001   0.01569  -0.00123   0.01445  -0.75314
   D87        3.03866   0.00000  -0.00316  -0.00008  -0.00343   3.03523
   D88       -0.12228   0.00003  -0.00300   0.00042  -0.00259  -0.12487
   D89       -0.01507  -0.00001  -0.00084  -0.00015  -0.00110  -0.01617
   D90        3.10718   0.00003  -0.00068   0.00036  -0.00026   3.10691
   D91       -3.05472   0.00000   0.00250   0.00006   0.00271  -3.05201
   D92        0.10299  -0.00001   0.00249   0.00007   0.00261   0.10561
   D93        0.00894   0.00000   0.00035   0.00011   0.00055   0.00949
   D94       -3.11653  -0.00002   0.00033   0.00012   0.00045  -3.11608
   D95        0.01586   0.00001   0.00103   0.00013   0.00127   0.01713
   D96       -2.74538   0.00001   0.00339   0.00171   0.00536  -2.74002
   D97       -3.10798  -0.00002   0.00088  -0.00034   0.00049  -3.10749
   D98        0.41396  -0.00002   0.00324   0.00124   0.00458   0.41854
   D99        0.00066   0.00001   0.00029  -0.00003   0.00023   0.00089
   D100       3.12622  -0.00002   0.00012  -0.00019  -0.00017   3.12604
   D101       3.12613   0.00002   0.00031  -0.00005   0.00032   3.12645
   D102      -0.03150   0.00000   0.00013  -0.00021  -0.00008  -0.03158
   D103      -0.00994  -0.00001  -0.00080  -0.00006  -0.00091  -0.01085
   D104       2.75974  -0.00002  -0.00683  -0.00145  -0.00847   2.75127
   D105      -3.13524   0.00001  -0.00061   0.00010  -0.00049  -3.13573
   D106      -0.36556   0.00001  -0.00665  -0.00128  -0.00805  -0.37360
   D107       1.19078  -0.00010   0.00828  -0.00013   0.00784   1.19862
   D108      -3.11301   0.00008   0.01003  -0.00022   0.00968  -3.10333
   D109      -0.68138  -0.00002  -0.00695   0.00056  -0.00640  -0.68778
   D110      -1.50900  -0.00009   0.01304   0.00158   0.01444  -1.49456
   D111       0.47039   0.00009   0.01479   0.00149   0.01628   0.48667
   D112       2.90202  -0.00001  -0.00219   0.00227   0.00020   2.90222
   D113      -0.81599  -0.00003   0.00661  -0.00006   0.00650  -0.80949
   D114       1.85400  -0.00009   0.01614  -0.00121   0.01495   1.86896
   D115       2.93260   0.00001  -0.00933   0.00292  -0.00640   2.92620
   D116       0.19297   0.00004  -0.01782   0.00386  -0.01396   0.17902
   D117       2.88181  -0.00005  -0.02702   0.00193  -0.02529   2.85653
   D118       0.98586  -0.00002  -0.02671   0.00173  -0.02474   0.96113
   D119      -1.32856  -0.00011  -0.01519   0.00125  -0.01398  -1.34254
   D120      -0.72334  -0.00009  -0.01784   0.00077  -0.01724  -0.74058
   D121      -2.61929  -0.00006  -0.01754   0.00057  -0.01668  -2.63598
   D122       1.34947  -0.00015  -0.00601   0.00009  -0.00593   1.34354
   D123       3.06714   0.00002   0.00513  -0.00045   0.00469   3.07183
   D124       1.02038   0.00002   0.00467  -0.00049   0.00420   1.02458
   D125      -1.10571   0.00000   0.00389  -0.00056   0.00333  -1.10238
   D126      -1.10530   0.00001   0.00511  -0.00034   0.00474  -1.10055
   D127       3.13113   0.00001   0.00465  -0.00039   0.00425   3.13538
   D128       1.00503  -0.00001   0.00388  -0.00045   0.00339   1.00842
   D129       0.97365   0.00000   0.00481  -0.00045   0.00438   0.97803
   D130      -1.07311   0.00000   0.00435  -0.00049   0.00389  -1.06922
   D131       3.08398  -0.00002   0.00357  -0.00056   0.00302   3.08700
   D132      -1.14219   0.00001   0.01476   0.00070   0.01548  -1.12670
   D133       3.06871   0.00002   0.01459   0.00069   0.01533   3.08404
   D134       0.98119   0.00002   0.01521   0.00078   0.01603   0.99722
   D135       0.98988  -0.00001   0.01333   0.00057   0.01390   1.00378
   D136      -1.08240   0.00000   0.01317   0.00056   0.01374  -1.06866
   D137       3.11326   0.00000   0.01378   0.00065   0.01444   3.12770
   D138       3.00293   0.00001   0.01404   0.00064   0.01467   3.01761
   D139       0.93065   0.00002   0.01388   0.00063   0.01451   0.94516
   D140      -1.15688   0.00002   0.01449   0.00072   0.01522  -1.14166
   D141       1.22777   0.00000   0.01747  -0.00002   0.01749   1.24526
   D142      -1.84436   0.00003   0.01527  -0.00007   0.01523  -1.82913
   D143      -2.93703   0.00000   0.01746   0.00001   0.01750  -2.91953
   D144       0.27402   0.00003   0.01526  -0.00004   0.01524   0.28927
   D145      -0.86740  -0.00002   0.01730  -0.00001   0.01731  -0.85009
   D146       2.34365   0.00002   0.01510  -0.00005   0.01505   2.35870
   D147      -2.91200  -0.00017   0.00988  -0.00009   0.00983  -2.90217
   D148       0.15743  -0.00019   0.01218  -0.00004   0.01219   0.16962
   D149       2.83011  -0.00003   0.00692  -0.00008   0.00685   2.83695
   D150      -0.06230   0.00000   0.00179  -0.00011   0.00169  -0.06061
   D151      -0.23925  -0.00001   0.00459  -0.00012   0.00446  -0.23478
   D152      -3.13165   0.00002  -0.00054  -0.00015  -0.00069  -3.13235
   D153       1.72675  -0.00019   0.00146  -0.00057   0.00125   1.72801
   D154      -2.73486  -0.00028  -0.00072  -0.00011  -0.00096  -2.73582
   D155      -0.37724  -0.00029  -0.00192  -0.00033  -0.00241  -0.37965
         Item               Value     Threshold  Converged?
 Maximum Force            0.000283     0.000450     YES
 RMS     Force            0.000058     0.000300     YES
 Maximum Displacement     0.395736     0.001800     NO 
 RMS     Displacement     0.054619     0.001200     NO 
 Predicted change in Energy=-8.147632D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.158335    0.762134    0.999187
      2          6           0       -4.567992    1.445878   -0.325225
      3          6           0       -4.697426    0.473357   -1.534091
      4          6           0       -3.405937   -0.272876   -1.817431
      5          8           0       -2.434038    0.445705   -2.388030
      6          8           0       -3.253766   -1.488947   -1.493839
      7          6           0       -1.294840    5.024673    1.774430
      8          6           0       -0.810405    4.569002    0.378787
      9          6           0       -0.258668    3.172715    0.385806
     10          6           0       -0.463287    2.085009   -0.446170
     11          7           0        0.643132    2.721626    1.362839
     12          6           0        0.954388    1.414349    1.109128
     13          7           0        0.301085    0.998496    0.012722
     14          6           0        6.027131    1.222165    1.201921
     15          6           0        5.961166   -0.222086    0.627647
     16          6           0        4.735850   -0.450214   -0.213274
     17          6           0        3.489556   -0.976453    0.088704
     18          7           0        4.626771   -0.017463   -1.544402
     19          6           0        3.359010   -0.271323   -1.996463
     20          7           0        2.638748   -0.847639   -1.021482
     21          1           0       -4.839562   -0.061909    1.247527
     22          1           0       -4.178803    1.481357    1.828326
     23          1           0       -3.142658    0.353721    0.930294
     24          1           0       -5.539937    1.941128   -0.196587
     25          1           0       -3.842243    2.231230   -0.577371
     26          1           0       -5.477388   -0.268696   -1.333834
     27          1           0       -4.974181    1.047832   -2.425961
     28          1           0       -2.048649    4.338204    2.177672
     29          1           0       -1.744424    6.022092    1.712747
     30          1           0       -0.469709    5.092798    2.497240
     31          1           0       -1.641217    4.604901   -0.334058
     32          1           0       -0.052616    5.273548    0.005904
     33          1           0       -1.107621    1.996444   -1.307547
     34          1           0        0.982864    3.269963    2.142567
     35          1           0        1.626411    0.824555    1.710059
     36          1           0        6.050725    1.973579    0.402649
     37          1           0        5.159025    1.428284    1.839443
     38          1           0        6.932291    1.346418    1.807246
     39          1           0        5.957606   -0.941433    1.454159
     40          1           0        6.867924   -0.427024    0.042082
     41          1           0        3.158779   -1.442798    1.002971
     42          1           0        5.371446    0.401724   -2.088269
     43          1           0        3.001951   -0.024955   -2.983784
     44          8           0       -0.312560   -0.700560   -2.656054
     45          1           0       -0.196496   -1.284469   -3.424693
     46          1           0       -1.463217   -0.110440   -2.590545
     47          6           0       -2.346369   -1.735046    3.225867
     48          1           0       -2.448864   -1.182206    2.287407
     49          1           0       -3.184789   -2.441199    3.297399
     50          1           0       -2.449345   -1.018392    4.049812
     51          6           0       -0.987553   -2.466723    3.319022
     52          1           0       -0.891308   -2.949859    4.299915
     53          1           0       -0.168681   -1.739037    3.238459
     54          6           0       -0.781855   -3.564635    2.230140
     55          1           0       -1.513333   -4.369834    2.370350
     56          1           0        0.221765   -3.993646    2.325905
     57          6           0       -0.923594   -2.957257    0.847789
     58          8           0        0.007907   -2.172683    0.416810
     59          7           0       -2.043026   -3.191197    0.153287
     60          1           0       -2.335705   -2.618311   -0.664894
     61          1           0       -2.745259   -3.809523    0.542198
     62         30           0        0.563762   -0.825831   -0.939710
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1724828      0.1081596      0.0921755
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2962.3624843168 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19707 LenP2D=   74183.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.66D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.002933   -0.001432   -0.000030 Ang=   0.37 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48718967     A.U. after   11 cycles
            NFock= 11  Conv=0.56D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19707 LenP2D=   74183.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000013422    0.000022949   -0.000001712
      3        6          -0.000020568   -0.000019535   -0.000052605
      4        6           0.000032428    0.000037371   -0.000005462
      5        8          -0.000012455   -0.000000584   -0.000012064
      6        8           0.000007951    0.000042296   -0.000029461
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000013584   -0.000011360   -0.000068887
      9        6           0.000016446    0.000001870   -0.000075440
     10        6           0.000010842    0.000036470    0.000030883
     11        7           0.000010495    0.000059443    0.000025964
     12        6          -0.000099250   -0.000167767    0.000038485
     13        7           0.000109577   -0.000029654    0.000021540
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000008809    0.000024631    0.000034031
     16        6           0.000027334   -0.000033232   -0.000037319
     17        6           0.000006278    0.000050190   -0.000024868
     18        7          -0.000004572   -0.000000442    0.000047876
     19        6          -0.000025227   -0.000032841   -0.000009139
     20        7          -0.000025109    0.000027864   -0.000043215
     21        1           0.000012650    0.000008608   -0.000007715
     22        1           0.000007551   -0.000013384   -0.000015844
     23        1           0.000006999    0.000017958   -0.000000107
     24        1           0.000002025   -0.000003961   -0.000003313
     25        1          -0.000000542   -0.000005382    0.000007589
     26        1           0.000001354   -0.000004294    0.000008672
     27        1           0.000003900    0.000006182    0.000011758
     28        1           0.000021061   -0.000020292    0.000001877
     29        1           0.000035621   -0.000061684    0.000022998
     30        1           0.000025086   -0.000006289    0.000034906
     31        1           0.000007080   -0.000002047    0.000011736
     32        1           0.000003021    0.000012341    0.000018716
     33        1          -0.000040328   -0.000019235    0.000042844
     34        1           0.000005860    0.000011367    0.000002710
     35        1          -0.000002268    0.000046675    0.000000197
     36        1          -0.000007138    0.000019152   -0.000017961
     37        1          -0.000028175    0.000019283    0.000007888
     38        1          -0.000022758    0.000003065   -0.000015951
     39        1          -0.000003984    0.000005246    0.000004072
     40        1          -0.000005030    0.000021799   -0.000002100
     41        1           0.000010930   -0.000021419    0.000001729
     42        1          -0.000003685    0.000000987    0.000000548
     43        1          -0.000002984    0.000005986    0.000004183
     44        8           0.000027822   -0.000044546   -0.000030094
     45        1           0.000005619    0.000029964    0.000026261
     46        1          -0.000038640   -0.000054310    0.000001992
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000007188   -0.000001920    0.000016498
     49        1          -0.000007585   -0.000030811   -0.000005467
     50        1           0.000006193    0.000022696    0.000025668
     51        6          -0.000027382   -0.000037035    0.000006148
     52        1           0.000005168   -0.000013572   -0.000003819
     53        1          -0.000019052    0.000019564   -0.000002196
     54        6           0.000002923    0.000053575   -0.000013768
     55        1          -0.000003104   -0.000001113   -0.000007992
     56        1           0.000008891   -0.000004761    0.000007722
     57        6           0.000014277    0.000007164    0.000038771
     58        8          -0.000099038   -0.000045554   -0.000005363
     59        7           0.000041858   -0.000008032    0.000064661
     60        1          -0.000021222    0.000002627   -0.000032386
     61        1           0.000006982    0.000008619   -0.000007803
     62       30           0.000013715   -0.000040271   -0.000039086
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000167767 RMS     0.000029349

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000148052 RMS     0.000026985
 Search for a local minimum.
 Step number 103 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   80   81   82   83   84
                                                     85   86   87   88   89
                                                     90   91   92   93   94
                                                     95   96   97   98   99
                                                    100  101  102  103
 DE=  8.75D-06 DEPred=-8.15D-06 R=-1.07D+00
 Trust test=-1.07D+00 RLast= 2.50D-01 DXMaxT set to 2.00D-01
 ITU= -1  1  1  1  1 -1 -1 -1  0  1  1  0  0  0  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0  0 -1  0  0  0  0  0  0 -1  1  1
 ITU=  1  1  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
     Eigenvalues ---   -0.09384   0.00000   0.00048   0.00057   0.00181
     Eigenvalues ---    0.00241   0.00258   0.00273   0.00313   0.00344
     Eigenvalues ---    0.00358   0.00448   0.00652   0.00783   0.00934
     Eigenvalues ---    0.01094   0.01313   0.01548   0.01600   0.01854
     Eigenvalues ---    0.02051   0.02214   0.02272   0.02379   0.02387
     Eigenvalues ---    0.02549   0.02627   0.02756   0.02803   0.02894
     Eigenvalues ---    0.03265   0.03343   0.03657   0.03744   0.03804
     Eigenvalues ---    0.03924   0.04026   0.04212   0.04360   0.04561
     Eigenvalues ---    0.04607   0.04703   0.04894   0.04967   0.05169
     Eigenvalues ---    0.05215   0.05302   0.05375   0.05400   0.05459
     Eigenvalues ---    0.05481   0.05531   0.05564   0.05579   0.05614
     Eigenvalues ---    0.05687   0.05793   0.06478   0.07421   0.08240
     Eigenvalues ---    0.08602   0.08636   0.08909   0.09122   0.09322
     Eigenvalues ---    0.09489   0.09739   0.11120   0.11678   0.12299
     Eigenvalues ---    0.12508   0.12759   0.12891   0.13132   0.13291
     Eigenvalues ---    0.13774   0.13836   0.15015   0.15105   0.15727
     Eigenvalues ---    0.15851   0.15913   0.15951   0.15972   0.15976
     Eigenvalues ---    0.15995   0.16003   0.16028   0.16036   0.16043
     Eigenvalues ---    0.16071   0.16081   0.16090   0.16191   0.16373
     Eigenvalues ---    0.16566   0.16641   0.17380   0.17621   0.19104
     Eigenvalues ---    0.19468   0.20357   0.21131   0.22030   0.22516
     Eigenvalues ---    0.22569   0.22842   0.22942   0.23475   0.23560
     Eigenvalues ---    0.24296   0.24704   0.25096   0.25670   0.26324
     Eigenvalues ---    0.27604   0.28450   0.28835   0.29324   0.29499
     Eigenvalues ---    0.29866   0.30798   0.32363   0.32637   0.33438
     Eigenvalues ---    0.34553   0.35577   0.36644   0.36854   0.36904
     Eigenvalues ---    0.37034   0.37045   0.37129   0.37191   0.37206
     Eigenvalues ---    0.37212   0.37216   0.37222   0.37231   0.37237
     Eigenvalues ---    0.37244   0.37244   0.37249   0.37256   0.37271
     Eigenvalues ---    0.37279   0.37304   0.37320   0.37432   0.37637
     Eigenvalues ---    0.37694   0.37835   0.38203   0.39964   0.41872
     Eigenvalues ---    0.42971   0.43739   0.45681   0.47203   0.47461
     Eigenvalues ---    0.47721   0.47787   0.48996   0.50091   0.51043
     Eigenvalues ---    0.54805   0.57439   0.59798   0.59997   0.60883
     Eigenvalues ---    0.62500   0.66383   0.70598   1.804091000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     2 is   4.34D-06 Eigenvector:
                          D66       D68       D69      D116       D67
   1                    0.31139   0.25636   0.25623  -0.24897   0.24029
                         D117      D118       D71      D114       D70
   1                   -0.22199  -0.20930   0.20120   0.20061   0.18513
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-9.38453359D-02 EMin=-9.38431404D-02
 I=     1 Eig=   -9.38D-02 Dot1= -2.26D-04
 I=     1 Stepn= -4.99D-01 RXN=   4.99D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  2.26D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  4.99D-01 in eigenvector direction(s).  Step.Grad= -3.60D-06.
 Quartic linear search produced a step of -0.84514.
 Maximum step size (   0.200) exceeded in Quadratic search.
    -- Step size not scaled.
 Iteration  1 RMS(Cart)=  0.18643910 RMS(Int)=  0.00727909
 Iteration  2 RMS(Cart)=  0.01800609 RMS(Int)=  0.00113706
 Iteration  3 RMS(Cart)=  0.00029652 RMS(Int)=  0.00113481
 New curvilinear step failed, DQL= 5.10D-06 SP=-1.04D-01.
 ITry= 1 IFail=1 DXMaxC= 7.67D-01 DCOld= 1.00D+10 DXMaxT= 2.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11043711 RMS(Int)=  0.00262632
 Iteration  2 RMS(Cart)=  0.00544643 RMS(Int)=  0.00035574
 Iteration  3 RMS(Cart)=  0.00001949 RMS(Int)=  0.00035565
 New curvilinear step failed, DQL= 6.19D-08 SP=-3.12D-01.
 ITry= 2 IFail=1 DXMaxC= 4.10D-01 DCOld= 1.00D+10 DXMaxT= 2.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07222486 RMS(Int)=  0.00131962
 Iteration  2 RMS(Cart)=  0.00254625 RMS(Int)=  0.00012968
 Iteration  3 RMS(Cart)=  0.00000648 RMS(Int)=  0.00012966
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00012966
 ITry= 3 IFail=0 DXMaxC= 3.54D-01 DCOld= 1.00D+10 DXMaxT= 2.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438   0.00001   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00001   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734  -0.00007   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383   0.00009   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117  -0.00015   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691   0.00002   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00009   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00004   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560  -0.00003   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908  -0.00006   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324  -0.00002   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00007   0.00000   0.00000   0.00000   6.28752
    R1        2.92107   0.00004   0.00015  -0.02077  -0.00509   2.91598
    R2        2.07422  -0.00002   0.00003  -0.02474  -0.00607   2.06815
    R3        2.07455  -0.00002   0.00008  -0.00079  -0.00010   2.07445
    R4        2.07280   0.00000  -0.00026  -0.00869  -0.00252   2.07029
    R5        2.94210   0.00005   0.00057   0.00686   0.00227   2.94437
    R6        2.07569   0.00000   0.00002  -0.00469  -0.00115   2.07454
    R7        2.07618  -0.00001  -0.00004   0.00180   0.00041   2.07659
    R8        2.86908   0.00001  -0.00035   0.00729   0.00139   2.87047
    R9        2.06930   0.00000   0.00008   0.00471   0.00126   2.07056
   R10        2.07186  -0.00001  -0.00034  -0.00368  -0.00126   2.07059
   R11        2.52583  -0.00006   0.00029   0.00312   0.00092   2.52675
   R12        2.39533  -0.00004  -0.00007  -0.01787  -0.00458   2.39075
   R13        2.14865   0.00002  -0.00450  -0.00703  -0.00634   2.14231
   R14        6.84407  -0.00001   0.01249  -0.03013   0.00498   6.84906
   R15        2.92153   0.00006  -0.00080   0.01170   0.00222   2.92375
   R16        2.07188   0.00000   0.00001  -0.00206  -0.00074   2.07113
   R17        2.07076  -0.00007  -0.00012   0.00654   0.00166   2.07242
   R18        2.07693   0.00004   0.00011  -0.00797  -0.00184   2.07509
   R19        2.83716   0.00006   0.00050   0.00557   0.00174   2.83890
   R20        2.06982  -0.00001   0.00008  -0.00051  -0.00005   2.06977
   R21        2.07841   0.00000   0.00004  -0.00134  -0.00029   2.07812
   R22        2.61654  -0.00001  -0.00011  -0.00567  -0.00159   2.61495
   R23        2.65324   0.00003   0.00010   0.00690   0.00178   2.65503
   R24        2.65596   0.00004  -0.00039  -0.00126  -0.00076   2.65521
   R25        2.03966  -0.00001  -0.00045  -0.00862  -0.00261   2.03705
   R26        2.58432   0.00010   0.00015   0.00959   0.00246   2.58678
   R27        1.91233   0.00001  -0.00007   0.00136   0.00027   1.91260
   R28        2.53663   0.00000  -0.00020  -0.00050  -0.00034   2.53630
   R29        2.03581  -0.00003   0.00016  -0.01011  -0.00237   2.03345
   R30        3.92058   0.00003  -0.00024   0.00966   0.00205   3.92263
   R31        2.93973   0.00000  -0.00035   0.00453   0.00071   2.94044
   R32        2.07355   0.00002   0.00006  -0.00372  -0.00087   2.07268
   R33        2.07227   0.00003  -0.00017  -0.00309  -0.00088   2.07139
   R34        2.07110  -0.00003   0.00007   0.00147   0.00042   2.07152
   R35        2.84125   0.00004  -0.00001  -0.00290  -0.00072   2.84053
   R36        2.07060   0.00000   0.00003  -0.00020  -0.00002   2.07058
   R37        2.07620  -0.00001   0.00011  -0.00133  -0.00022   2.07598
   R38        2.61942   0.00002  -0.00017  -0.00901  -0.00237   2.61705
   R39        2.65308  -0.00003   0.00029  -0.00179  -0.00018   2.65290
   R40        2.65436   0.00002  -0.00020  -0.00366  -0.00108   2.65328
   R41        2.03773   0.00000  -0.00011   0.00073   0.00008   2.03781
   R42        2.58832   0.00002  -0.00016   0.00484   0.00102   2.58934
   R43        1.91418   0.00000  -0.00004   0.00054   0.00009   1.91427
   R44        2.53639  -0.00003   0.00007   0.00293   0.00081   2.53720
   R45        2.03792   0.00000  -0.00002   0.00086   0.00019   2.03811
   R46        3.92441  -0.00001  -0.00068   0.00998   0.00186   3.92628
   R47        1.83724  -0.00003   0.00030  -0.01139  -0.00255   1.83470
   R48        2.44684   0.00003   0.00634   0.01261   0.00942   2.45626
   R49        3.64941   0.00003   0.00037   0.01033   0.00294   3.65235
   R50        2.06737  -0.00002   0.00005  -0.00494  -0.00130   2.06607
   R51        2.07588   0.00002  -0.00003  -0.01631  -0.00399   2.07189
   R52        2.07275   0.00003  -0.00006  -0.00074  -0.00038   2.07237
   R53        2.92170  -0.00004   0.00011  -0.01913  -0.00442   2.91727
   R54        2.07426   0.00000   0.00003  -0.01744  -0.00433   2.06993
   R55        2.07575   0.00000  -0.00007  -0.00506  -0.00134   2.07441
   R56        2.94784  -0.00004  -0.00015  -0.00701  -0.00176   2.94609
   R57        2.07273   0.00000  -0.00010  -0.00754  -0.00198   2.07075
   R58        2.07050   0.00001   0.00002  -0.00247  -0.00060   2.06990
   R59        2.86584  -0.00006  -0.00002  -0.00506  -0.00138   2.86447
   R60        2.44133  -0.00007   0.00006   0.02099   0.00519   2.44652
   R61        2.52841  -0.00004  -0.00011  -0.00270  -0.00079   2.52763
   R62        3.76199   0.00002   0.00050  -0.01306  -0.00290   3.75909
   R63        1.96684   0.00003  -0.00013  -0.00813  -0.00217   1.96467
   R64        1.91480  -0.00001  -0.00006  -0.00045  -0.00017   1.91462
    A1        1.94062   0.00000   0.00047  -0.04556  -0.01097   1.92965
    A2        1.93091   0.00000  -0.00034   0.00567   0.00108   1.93199
    A3        1.93508  -0.00001  -0.00043  -0.00513  -0.00168   1.93341
    A4        1.88536   0.00000   0.00009   0.02255   0.00566   1.89102
    A5        1.88532   0.00001  -0.00026   0.00100  -0.00005   1.88527
    A6        1.88456   0.00000   0.00048   0.02398   0.00651   1.89107
    A7        1.99435   0.00004   0.00046  -0.00819  -0.00159   1.99276
    A8        1.91092   0.00000   0.00008   0.00367   0.00107   1.91199
    A9        1.91534  -0.00003  -0.00032  -0.00230  -0.00097   1.91437
   A10        1.87446  -0.00002  -0.00030  -0.00829  -0.00237   1.87209
   A11        1.89994   0.00000   0.00000   0.01075   0.00269   1.90264
   A12        1.86408   0.00001   0.00006   0.00517   0.00135   1.86543
   A13        1.96190   0.00000  -0.00126  -0.00366  -0.00242   1.95948
   A14        1.91827   0.00000  -0.00093  -0.01969  -0.00573   1.91254
   A15        1.90213  -0.00001   0.00043   0.00553   0.00182   1.90396
   A16        1.88278  -0.00001   0.00040   0.01797   0.00492   1.88770
   A17        1.89700   0.00001   0.00073  -0.00140   0.00050   1.89750
   A18        1.90080   0.00001   0.00069   0.00159   0.00105   1.90185
   A19        2.01968   0.00006  -0.00009  -0.01021  -0.00272   2.01696
   A20        2.12471  -0.00004  -0.00014   0.01694   0.00416   2.12888
   A21        2.13823  -0.00003   0.00019  -0.00552  -0.00121   2.13701
   A22        2.01964   0.00001  -0.00110  -0.01727  -0.00542   2.01422
   A23        1.48175   0.00003  -0.00154   0.02097   0.00366   1.48541
   A24        1.94219  -0.00002   0.00064  -0.00504  -0.00052   1.94167
   A25        1.92413   0.00002  -0.00021   0.01162   0.00259   1.92671
   A26        1.95705   0.00000  -0.00004   0.00727   0.00172   1.95876
   A27        1.88444   0.00001  -0.00029  -0.00868  -0.00240   1.88204
   A28        1.88925   0.00000   0.00078  -0.00365   0.00000   1.88925
   A29        1.86358  -0.00001  -0.00094  -0.00221  -0.00162   1.86196
   A30        1.96605   0.00003   0.00167   0.01212   0.00425   1.97031
   A31        1.91791   0.00000   0.00005  -0.00951  -0.00231   1.91559
   A32        1.91043  -0.00003  -0.00048   0.00273   0.00046   1.91090
   A33        1.88838  -0.00001  -0.00005  -0.00938  -0.00227   1.88611
   A34        1.92212   0.00000  -0.00081   0.00118  -0.00041   1.92171
   A35        1.85561   0.00001  -0.00049   0.00208  -0.00003   1.85558
   A36        2.30969   0.00002  -0.00053  -0.01247  -0.00360   2.30610
   A37        2.13896   0.00001   0.00077   0.02487   0.00688   2.14584
   A38        1.83450  -0.00003  -0.00022  -0.01248  -0.00328   1.83123
   A39        1.90787   0.00005   0.00029   0.01889   0.00495   1.91282
   A40        2.25520  -0.00002  -0.00089  -0.01866  -0.00556   2.24964
   A41        2.11976  -0.00003   0.00041  -0.00081   0.00021   2.11997
   A42        1.90097   0.00000  -0.00003   0.00187   0.00040   1.90136
   A43        2.18673  -0.00001  -0.00050  -0.00068  -0.00067   2.18606
   A44        2.19507   0.00000   0.00048  -0.00185   0.00002   2.19509
   A45        1.91442   0.00000  -0.00001   0.00273   0.00067   1.91510
   A46        2.16739  -0.00004  -0.00012   0.00875   0.00206   2.16945
   A47        2.20137   0.00004   0.00013  -0.01147  -0.00274   2.19863
   A48        1.86699  -0.00002  -0.00003  -0.01106  -0.00276   1.86423
   A49        2.21273  -0.00002  -0.00114  -0.05790  -0.01548   2.19724
   A50        2.19662   0.00004   0.00026   0.06930   0.01746   2.21408
   A51        1.94742   0.00000   0.00018  -0.00335  -0.00064   1.94678
   A52        1.93430   0.00001   0.00022  -0.01441  -0.00339   1.93090
   A53        1.92215   0.00001  -0.00006   0.00378   0.00091   1.92306
   A54        1.88786  -0.00001  -0.00048   0.00417   0.00052   1.88839
   A55        1.88275   0.00000  -0.00035   0.00505   0.00093   1.88368
   A56        1.88746  -0.00001   0.00049   0.00554   0.00184   1.88931
   A57        1.96264   0.00004   0.00080   0.00189   0.00134   1.96398
   A58        1.90835  -0.00001   0.00006  -0.00188  -0.00040   1.90795
   A59        1.91233  -0.00003  -0.00004  -0.00142  -0.00044   1.91188
   A60        1.89613  -0.00001  -0.00050   0.00249   0.00011   1.89624
   A61        1.92432  -0.00001  -0.00013  -0.00106  -0.00041   1.92391
   A62        1.85693   0.00001  -0.00026  -0.00011  -0.00028   1.85666
   A63        2.30299   0.00002   0.00073  -0.01383  -0.00267   2.30032
   A64        2.14938   0.00000  -0.00056   0.02786   0.00634   2.15572
   A65        1.82732  -0.00002  -0.00001  -0.01316  -0.00330   1.82402
   A66        1.91517   0.00002   0.00005   0.01665   0.00421   1.91938
   A67        2.24555  -0.00002  -0.00039  -0.01646  -0.00451   2.24104
   A68        2.12232   0.00000   0.00033  -0.00033   0.00025   2.12257
   A69        1.90468   0.00002  -0.00008   0.01000   0.00242   1.90710
   A70        2.18892  -0.00001   0.00003  -0.01277  -0.00318   2.18575
   A71        2.18946  -0.00001   0.00005   0.00228   0.00060   2.19006
   A72        1.91403   0.00000   0.00000  -0.00623  -0.00151   1.91251
   A73        2.17279   0.00000   0.00031   0.00807   0.00231   2.17510
   A74        2.19624   0.00000  -0.00031  -0.00200  -0.00083   2.19541
   A75        1.86342  -0.00002   0.00005  -0.00696  -0.00173   1.86169
   A76        2.18347   0.00003   0.00638  -0.00364   0.00561   2.18908
   A77        2.16551  -0.00002  -0.00459   0.01463  -0.00103   2.16448
   A78        2.00403   0.00000   0.00005   0.03738   0.00940   2.01343
   A79        2.22624  -0.00001  -0.00183   0.04363   0.00914   2.23538
   A80        1.96910   0.00002  -0.00092  -0.04994  -0.01350   1.95560
   A81        1.06059  -0.00003  -0.00911  -0.01323  -0.01258   1.04801
   A82        3.00515  -0.00004   0.00107   0.03557   0.00982   3.01497
   A83        1.88515   0.00001  -0.00016   0.01371   0.00327   1.88841
   A84        1.88117   0.00000   0.00011   0.00097   0.00051   1.88169
   A85        1.95322   0.00000  -0.00049  -0.00368  -0.00143   1.95179
   A86        1.87490   0.00002  -0.00006   0.00036   0.00005   1.87495
   A87        1.94190  -0.00002   0.00070  -0.02271  -0.00512   1.93679
   A88        1.92458  -0.00001  -0.00011   0.01218   0.00293   1.92752
   A89        1.91687   0.00004   0.00078  -0.02589  -0.00567   1.91119
   A90        1.91480  -0.00003  -0.00034  -0.00612  -0.00205   1.91275
   A91        1.98987  -0.00003   0.00009   0.02947   0.00771   1.99758
   A92        1.86687   0.00000  -0.00055   0.02015   0.00451   1.87138
   A93        1.87804  -0.00001   0.00039  -0.01478  -0.00335   1.87468
   A94        1.89311   0.00003  -0.00042  -0.00290  -0.00121   1.89190
   A95        1.91719   0.00002   0.00053  -0.01439  -0.00290   1.91429
   A96        1.91278   0.00000  -0.00024  -0.00636  -0.00183   1.91095
   A97        1.91991  -0.00003  -0.00080   0.01807   0.00344   1.92334
   A98        1.88836   0.00000  -0.00026   0.01189   0.00268   1.89104
   A99        1.92645  -0.00001  -0.00023  -0.00243  -0.00080   1.92565
   A100       1.89874   0.00003   0.00100  -0.00692  -0.00059   1.89815
   A101       2.07136   0.00000  -0.00045   0.02326   0.00525   2.07661
   A102       2.07294  -0.00002  -0.00003   0.05200   0.01301   2.08596
   A103       2.13682   0.00002   0.00037  -0.07476  -0.01827   2.11856
   A104       2.56719   0.00010  -0.00902   0.11197   0.01874   2.58593
   A105       2.14966   0.00003  -0.00160  -0.01077  -0.00433   2.14533
   A106       2.07980  -0.00001   0.00005   0.00703   0.00177   2.08156
   A107       2.02943  -0.00002   0.00064   0.02187   0.00606   2.03549
   A108       1.72523  -0.00006   0.00526  -0.06805  -0.01105   1.71417
   A109       1.86869   0.00006   0.00001   0.08355   0.02092   1.88961
   A110       1.82011  -0.00006  -0.01414  -0.01058  -0.01745   1.80266
   A111       2.00323  -0.00006  -0.01224   0.01512  -0.00868   1.99456
   A112       1.87414   0.00006   0.00473   0.11696   0.03411   1.90825
   A113       2.12091   0.00002   0.01405  -0.13170  -0.01862   2.10229
    D1       -0.95144   0.00001  -0.00137   0.01834   0.00313  -0.94830
    D2        1.15161   0.00001  -0.00138   0.00481  -0.00022   1.15139
    D3       -3.09088   0.00000  -0.00145   0.01188   0.00148  -3.08939
    D4       -3.04646   0.00000  -0.00157   0.01621   0.00252  -3.04394
    D5       -0.94342   0.00000  -0.00159   0.00268  -0.00083  -0.94425
    D6        1.09728  -0.00001  -0.00165   0.00974   0.00087   1.09815
    D7        1.14633   0.00001  -0.00167  -0.01421  -0.00527   1.14106
    D8       -3.03381   0.00001  -0.00168  -0.02774  -0.00862  -3.04243
    D9       -0.99311   0.00000  -0.00175  -0.02068  -0.00692  -1.00003
   D10       -1.02204   0.00002  -0.00004  -0.01819  -0.00447  -1.02651
   D11        1.07520   0.00001  -0.00100  -0.01138  -0.00376   1.07144
   D12       -3.12618   0.00001  -0.00045  -0.01784  -0.00479  -3.13097
   D13        3.13792   0.00001  -0.00022  -0.01158  -0.00310   3.13482
   D14       -1.04803   0.00000  -0.00118  -0.00477  -0.00238  -1.05041
   D15        1.03378   0.00000  -0.00063  -0.01124  -0.00341   1.03037
   D16        1.12576   0.00001  -0.00014  -0.01876  -0.00480   1.12095
   D17       -3.06019   0.00000  -0.00109  -0.01194  -0.00409  -3.06428
   D18       -0.97839   0.00000  -0.00055  -0.01841  -0.00512  -0.98350
   D19       -1.29072   0.00000  -0.02381  -0.06480  -0.03988  -1.33061
   D20        1.81560   0.00000  -0.02500  -0.02728  -0.03176   1.78383
   D21        2.87481   0.00001  -0.02212  -0.05007  -0.03453   2.84028
   D22       -0.30206   0.00001  -0.02331  -0.01255  -0.02641  -0.32847
   D23        0.81638   0.00000  -0.02357  -0.06114  -0.03880   0.77757
   D24       -2.36049   0.00000  -0.02476  -0.02362  -0.03068  -2.39117
   D25        3.13116  -0.00001  -0.00762  -0.00975  -0.01015   3.12101
   D26        0.02514  -0.00001  -0.00642  -0.04808  -0.01844   0.00670
   D27        2.98388   0.00003   0.00528  -0.01569   0.00153   2.98542
   D28       -0.19539   0.00003   0.00400   0.02434   0.01019  -0.18520
   D29       -1.51253   0.00001   0.01480  -0.01578   0.01101  -1.50152
   D30        1.05047   0.00000   0.00850  -0.02295   0.00276   1.05324
   D31       -0.99107   0.00001   0.00353   0.01148   0.00641  -0.98465
   D32        1.11579   0.00002   0.00462   0.00097   0.00474   1.12053
   D33       -3.13574   0.00001   0.00377  -0.00039   0.00365  -3.13209
   D34       -3.08147  -0.00001   0.00361   0.01795   0.00805  -3.07342
   D35       -0.97461   0.00000   0.00470   0.00745   0.00637  -0.96824
   D36        1.05704  -0.00001   0.00386   0.00609   0.00529   1.06233
   D37        1.12790  -0.00001   0.00496   0.00829   0.00725   1.13515
   D38       -3.04843   0.00000   0.00605  -0.00221   0.00558  -3.04286
   D39       -1.01678  -0.00001   0.00520  -0.00358   0.00449  -1.01229
   D40        2.32747   0.00001   0.03789  -0.06309   0.02186   2.34933
   D41       -0.80454   0.00002   0.03292  -0.05158   0.01988  -0.78466
   D42        0.20378   0.00000   0.03679  -0.05241   0.02362   0.22740
   D43       -2.92823   0.00001   0.03182  -0.04090   0.02164  -2.90659
   D44       -1.81760  -0.00001   0.03785  -0.05022   0.02516  -1.79244
   D45        1.33358   0.00000   0.03288  -0.03871   0.02318   1.35676
   D46       -3.13674  -0.00003  -0.00534   0.01458  -0.00140  -3.13814
   D47       -0.02406  -0.00001  -0.01216  -0.00878  -0.01434  -0.03840
   D48       -0.00351  -0.00003  -0.00100   0.00469   0.00036  -0.00314
   D49        3.10917  -0.00002  -0.00782  -0.01866  -0.01258   3.09659
   D50        3.13442   0.00000   0.00453  -0.01973  -0.00060   3.13382
   D51        0.02265   0.00000   0.00627   0.00346   0.00705   0.02970
   D52        0.00017   0.00001   0.00072  -0.01086  -0.00210  -0.00194
   D53       -3.11161   0.00001   0.00247   0.01233   0.00554  -3.10606
   D54        0.00563   0.00005   0.00093   0.00317   0.00151   0.00714
   D55       -3.01566   0.00004   0.00851  -0.00569   0.00658  -3.00907
   D56       -3.10970   0.00004   0.00715   0.02477   0.01345  -3.09626
   D57        0.15220   0.00003   0.01473   0.01591   0.01851   0.17071
   D58        0.00340   0.00003  -0.00017   0.01336   0.00317   0.00656
   D59       -3.13967  -0.00001   0.00242   0.02307   0.00832  -3.13135
   D60        3.11500   0.00003  -0.00194  -0.00994  -0.00455   3.11045
   D61       -0.02807  -0.00001   0.00064  -0.00023   0.00061  -0.02746
   D62       -0.00548  -0.00005  -0.00046  -0.01006  -0.00284  -0.00832
   D63        3.01722  -0.00004  -0.00808  -0.01246  -0.01090   3.00632
   D64        3.13762  -0.00001  -0.00310  -0.02002  -0.00811   3.12951
   D65       -0.12286   0.00000  -0.01073  -0.02242  -0.01617  -0.13903
   D66        2.17034  -0.00004  -0.07337  -0.04831  -0.08539   2.08496
   D67        0.08577   0.00003  -0.06217  -0.06443  -0.07815   0.00762
   D68       -2.18278   0.00000  -0.07036   0.05095  -0.05723  -2.24001
   D69       -0.82914  -0.00005  -0.06436  -0.05114  -0.07733  -0.90647
   D70       -2.91371   0.00002  -0.05316  -0.06727  -0.07009  -2.98380
   D71        1.10093  -0.00001  -0.06136   0.04812  -0.04917   1.05176
   D72       -1.05161   0.00001  -0.00392   0.00574  -0.00245  -1.05406
   D73        3.12378   0.00000  -0.00386   0.00265  -0.00318   3.12060
   D74        1.09491   0.00000  -0.00356   0.00466  -0.00237   1.09254
   D75        1.05340   0.00000  -0.00426  -0.00110  -0.00453   1.04888
   D76       -1.05439  -0.00001  -0.00420  -0.00418  -0.00526  -1.05965
   D77       -3.08326  -0.00001  -0.00390  -0.00217  -0.00444  -3.08771
   D78        3.14122   0.00001  -0.00356  -0.00095  -0.00381   3.13741
   D79        1.03343   0.00000  -0.00349  -0.00404  -0.00454   1.02888
   D80       -0.99545   0.00000  -0.00319  -0.00203  -0.00373  -0.99918
   D81       -1.65071  -0.00001  -0.01410  -0.01369  -0.01759  -1.66830
   D82        1.38663  -0.00002  -0.01179  -0.00116  -0.01212   1.37452
   D83        0.46408   0.00000  -0.01385  -0.01314  -0.01716   0.44693
   D84       -2.78176  -0.00001  -0.01154  -0.00061  -0.01169  -2.79344
   D85        2.49270   0.00001  -0.01452  -0.01242  -0.01766   2.47504
   D86       -0.75314   0.00000  -0.01221   0.00011  -0.01219  -0.76533
   D87        3.03523  -0.00002   0.00290   0.02810   0.00997   3.04519
   D88       -0.12487  -0.00001   0.00219   0.02001   0.00718  -0.11769
   D89       -0.01617  -0.00001   0.00093   0.01530   0.00481  -0.01136
   D90        3.10691   0.00000   0.00022   0.00722   0.00203   3.10894
   D91       -3.05201   0.00001  -0.00229  -0.01850  -0.00697  -3.05898
   D92        0.10561   0.00001  -0.00221   0.01368   0.00117   0.10678
   D93        0.00949   0.00001  -0.00046  -0.00961  -0.00289   0.00660
   D94       -3.11608   0.00000  -0.00038   0.02257   0.00525  -3.11083
   D95        0.01713   0.00001  -0.00107  -0.01560  -0.00503   0.01210
   D96       -2.74002   0.00003  -0.00453  -0.02938  -0.01194  -2.75196
   D97       -3.10749   0.00000  -0.00041  -0.00797  -0.00241  -3.10990
   D98        0.41854   0.00002  -0.00387  -0.02175  -0.00932   0.40922
   D99        0.00089   0.00000  -0.00019   0.00007  -0.00018   0.00071
   D100       3.12604  -0.00001   0.00015  -0.00975  -0.00225   3.12379
   D101       3.12645   0.00001  -0.00027  -0.03229  -0.00839   3.11806
   D102      -0.03158   0.00000   0.00007  -0.04211  -0.01046  -0.04204
   D103      -0.01085  -0.00001   0.00077   0.00948   0.00316  -0.00769
   D104       2.75127  -0.00002   0.00716   0.01810   0.01179   2.76307
   D105      -3.13573   0.00000   0.00041   0.01935   0.00522  -3.13050
   D106      -0.37360   0.00000   0.00680   0.02797   0.01386  -0.35975
   D107       1.19862  -0.00006  -0.00662  -0.04776  -0.01892   1.17970
   D108      -3.10333  -0.00003  -0.00818   0.01607  -0.00412  -3.10745
   D109      -0.68778   0.00001   0.00541  -0.04156  -0.00457  -0.69235
   D110      -1.49456  -0.00003  -0.01220  -0.05837  -0.02722  -1.52179
   D111       0.48667  -0.00001  -0.01376   0.00546  -0.01242   0.47425
   D112       2.90222   0.00003  -0.00017  -0.05217  -0.01287   2.88936
   D113      -0.80949   0.00000  -0.00549  -0.00051  -0.00585  -0.81534
   D114       1.86896   0.00004  -0.01264   0.06761   0.00420   1.87316
   D115       2.92620   0.00003   0.00541   0.03777   0.01495   2.94116
   D116       0.17902   0.00000   0.01179  -0.04171   0.00146   0.18047
   D117       2.85653   0.00000   0.02137  -0.01907   0.01715   2.87367
   D118       0.96113   0.00005   0.02090   0.00610   0.02239   0.98352
   D119      -1.34254  -0.00001   0.01181  -0.05219  -0.00147  -1.34401
   D120      -0.74058   0.00003   0.01457   0.06652   0.03174  -0.70883
   D121      -2.63598   0.00009   0.01410   0.09169   0.03699  -2.59899
   D122       1.34354   0.00003   0.00501   0.03340   0.01313   1.35667
   D123       3.07183   0.00000  -0.00396   0.01181  -0.00095   3.07088
   D124       1.02458  -0.00001  -0.00355   0.00619  -0.00190   1.02268
   D125      -1.10238   0.00000  -0.00282  -0.00607  -0.00419  -1.10657
   D126      -1.10055   0.00000  -0.00401   0.01089  -0.00134  -1.10189
   D127       3.13538  -0.00001  -0.00359   0.00527  -0.00228   3.13310
   D128       1.00842  -0.00001  -0.00286  -0.00699  -0.00458   1.00384
   D129       0.97803   0.00000  -0.00370   0.00476  -0.00265   0.97538
   D130      -1.06922   0.00000  -0.00329  -0.00087  -0.00359  -1.07281
   D131       3.08700   0.00000  -0.00255  -0.01312  -0.00589   3.08111
   D132      -1.12670  -0.00002  -0.01309   0.01340  -0.00984  -1.13654
   D133       3.08404  -0.00003  -0.01295   0.01141  -0.01025   3.07379
   D134       0.99722  -0.00005  -0.01355   0.01274  -0.01050   0.98672
   D135       1.00378   0.00000  -0.01174  -0.01105  -0.01448   0.98929
   D136      -1.06866   0.00000  -0.01161  -0.01305  -0.01490  -1.08356
   D137       3.12770  -0.00002  -0.01220  -0.01171  -0.01515   3.11255
   D138       3.01761   0.00001  -0.01240   0.00338  -0.01156   3.00604
   D139       0.94516   0.00001  -0.01227   0.00139  -0.01198   0.93319
   D140      -1.14166  -0.00001  -0.01286   0.00272  -0.01222  -1.15388
   D141       1.24526  -0.00001  -0.01478   0.00805  -0.01298   1.23228
   D142      -1.82913   0.00000  -0.01287   0.00281  -0.01221  -1.84134
   D143      -2.91953  -0.00001  -0.01479   0.00035  -0.01488  -2.93440
   D144       0.28927  -0.00001  -0.01288  -0.00489  -0.01411   0.27516
   D145      -0.85009  -0.00001  -0.01463   0.00920  -0.01244  -0.86254
   D146       2.35870   0.00000  -0.01272   0.00396  -0.01168   2.34702
   D147      -2.90217   0.00003  -0.00831   0.00092  -0.00769  -2.90987
   D148       0.16962   0.00002  -0.01030   0.01168  -0.00718   0.16244
   D149       2.83695   0.00000  -0.00579   0.04999   0.00662   2.84357
   D150      -0.06061  -0.00001  -0.00143  -0.04267  -0.01220  -0.07281
   D151      -0.23478   0.00001  -0.00377   0.04033   0.00641  -0.22837
   D152      -3.13235   0.00000   0.00059  -0.05233  -0.01240   3.13843
   D153       1.72801   0.00004  -0.00106  -0.08736  -0.02294   1.70507
   D154      -2.73582  -0.00002   0.00081  -0.12646  -0.03075  -2.76656
   D155      -0.37965  -0.00001   0.00204  -0.10362  -0.02407  -0.40372
         Item               Value     Threshold  Converged?
 Maximum Force            0.000101     0.000450     YES
 RMS     Force            0.000024     0.000300     YES
 Maximum Displacement     0.354468     0.001800     NO 
 RMS     Displacement     0.072290     0.001200     NO 
 Predicted change in Energy=-7.848102D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.140169    0.782604    0.993478
      2          6           0       -4.502093    1.511337   -0.317640
      3          6           0       -4.646614    0.570889   -1.551465
      4          6           0       -3.374176   -0.209649   -1.832512
      5          8           0       -2.389888    0.482182   -2.415935
      6          8           0       -3.248178   -1.425492   -1.506314
      7          6           0       -1.263772    5.042101    1.737026
      8          6           0       -0.713325    4.562910    0.372786
      9          6           0       -0.210079    3.147923    0.410160
     10          6           0       -0.387528    2.076645   -0.447569
     11          7           0        0.599698    2.652004    1.445679
     12          6           0        0.880765    1.335371    1.198167
     13          7           0        0.299749    0.956333    0.049204
     14          6           0        6.046545    1.211998    1.200668
     15          6           0        5.959949   -0.236042    0.637766
     16          6           0        4.734478   -0.454012   -0.204941
     17          6           0        3.487865   -0.976446    0.096579
     18          7           0        4.622335   -0.022391   -1.536080
     19          6           0        3.354267   -0.276790   -1.988609
     20          7           0        2.635418   -0.853625   -1.012304
     21          1           0       -4.857125   -0.018450    1.198509
     22          1           0       -4.150205    1.480536    1.840737
     23          1           0       -3.142281    0.335385    0.926809
     24          1           0       -5.458385    2.036170   -0.194273
     25          1           0       -3.744317    2.276230   -0.537331
     26          1           0       -5.455152   -0.146820   -1.373409
     27          1           0       -4.892247    1.172446   -2.433722
     28          1           0       -2.058794    4.380301    2.099197
     29          1           0       -1.682304    6.051759    1.646889
     30          1           0       -0.481537    5.092616    2.506023
     31          1           0       -1.500809    4.623412   -0.386055
     32          1           0        0.087309    5.240266    0.041875
     33          1           0       -0.976439    2.021455   -1.348757
     34          1           0        0.895155    3.177290    2.258781
     35          1           0        1.476844    0.711339    1.840950
     36          1           0        6.086353    1.955469    0.395269
     37          1           0        5.176687    1.434670    1.829372
     38          1           0        6.949769    1.327112    1.811074
     39          1           0        5.943818   -0.948201    1.470315
     40          1           0        6.865181   -0.459192    0.056735
     41          1           0        3.159620   -1.439749    1.013349
     42          1           0        5.369363    0.390856   -2.081355
     43          1           0        2.994497   -0.029709   -2.974878
     44          8           0       -0.295774   -0.721422   -2.669211
     45          1           0       -0.183529   -1.304367   -3.437445
     46          1           0       -1.434179   -0.097365   -2.605494
     47          6           0       -2.337852   -1.702477    3.241423
     48          1           0       -2.415694   -1.121187    2.318719
     49          1           0       -3.207600   -2.367300    3.301688
     50          1           0       -2.399572   -1.003692    4.084357
     51          6           0       -1.021938   -2.507265    3.303587
     52          1           0       -0.949997   -3.016416    4.270751
     53          1           0       -0.167503   -1.821739    3.232824
     54          6           0       -0.875785   -3.591945    2.193363
     55          1           0       -1.639729   -4.365503    2.330341
     56          1           0        0.109935   -4.063310    2.270484
     57          6           0       -1.007326   -2.958735    0.822443
     58          8           0       -0.056471   -2.193222    0.391208
     59          7           0       -2.131078   -3.137070    0.119269
     60          1           0       -2.392317   -2.538622   -0.689748
     61          1           0       -2.853448   -3.745581    0.485900
     62         30           0        0.558967   -0.849792   -0.940503
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1724265      0.1084861      0.0926010
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2965.4680325973 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19719 LenP2D=   74281.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Lowest energy guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999986    0.000145    0.000915    0.005161 Ang=   0.60 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999980   -0.002767    0.002362    0.005188 Ang=  -0.73 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48676199     A.U. after   11 cycles
            NFock= 11  Conv=0.44D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19719 LenP2D=   74281.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000647844    0.000948937   -0.001395100
      3        6           0.000090196   -0.000318845    0.000985317
      4        6          -0.000366038    0.003246361   -0.002752548
      5        8          -0.000153842   -0.000129475    0.001154155
      6        8          -0.001320841   -0.000387948   -0.000342547
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000205552    0.000122254    0.000663027
      9        6           0.000550604   -0.000490274    0.000872986
     10        6          -0.000675376   -0.000060983   -0.000847070
     11        7          -0.000304834   -0.000032884    0.000174129
     12        6          -0.000266705    0.000485904   -0.000591242
     13        7          -0.000726803    0.001429202   -0.000205683
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000612198    0.000532088   -0.000252211
     16        6          -0.000860115    0.000071495   -0.000660100
     17        6          -0.001306106   -0.001333905    0.001341277
     18        7           0.001241483    0.000269319   -0.000722654
     19        6           0.000155659   -0.000251927    0.000680042
     20        7           0.000302052    0.000400481   -0.000019962
     21        1          -0.001251409   -0.001472436    0.001369605
     22        1           0.000146478   -0.000364451    0.000068067
     23        1           0.000610421   -0.000097749    0.000409835
     24        1          -0.000235608    0.000345927    0.000050115
     25        1          -0.000187454   -0.000023188   -0.000375939
     26        1           0.000548120   -0.000151523   -0.000256305
     27        1           0.000061100    0.000116593   -0.000147433
     28        1          -0.000216339   -0.000272330    0.000067839
     29        1           0.000413815   -0.000605102   -0.000264498
     30        1           0.000592658   -0.000150809    0.000437054
     31        1           0.000039692   -0.000003939   -0.000139120
     32        1           0.000064028    0.000072806    0.000089780
     33        1          -0.000234743   -0.000092252   -0.000874188
     34        1           0.000084633   -0.000097902   -0.000048027
     35        1           0.000588127   -0.000215316    0.000820474
     36        1           0.000053820    0.000265513   -0.000154759
     37        1          -0.000135080    0.000357212    0.000205884
     38        1          -0.000170256   -0.000038365   -0.000145724
     39        1          -0.000146291   -0.000045822   -0.000090438
     40        1           0.000131977   -0.000039539   -0.000032130
     41        1          -0.000076377   -0.000065435   -0.000055809
     42        1          -0.000216622    0.000233606   -0.000216934
     43        1           0.000270726   -0.000114559    0.000034362
     44        8          -0.000069564    0.001909866    0.001936441
     45        1           0.000101384   -0.000707448   -0.000665369
     46        1           0.000361871   -0.000577709   -0.001292451
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000277294    0.000127794   -0.000415151
     49        1          -0.001476965   -0.000316116   -0.000316010
     50        1           0.000274604    0.000000792    0.000221166
     51        6           0.000880568    0.000550972   -0.000086791
     52        1           0.000638345   -0.000521670    0.001495507
     53        1           0.000501573    0.000103089    0.000388507
     54        6          -0.000522516    0.000819815   -0.000815834
     55        1          -0.000361014   -0.000719121   -0.000231743
     56        1           0.000068519   -0.000231856    0.000078591
     57        6           0.001778017    0.002760527   -0.004136038
     58        8           0.000370336   -0.001321357    0.003013609
     59        7           0.000801153   -0.003983618    0.005320422
     60        1          -0.000689677    0.000169851   -0.001567740
     61        1          -0.000376400    0.000191490    0.000042501
     62       30          -0.000165287   -0.000611627    0.000190891
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005320422 RMS     0.000929722

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008140522 RMS     0.001231158
 Search for a local minimum.
 Step number 104 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   81   82   83   84   85
                                                     86   87   88   89   90
                                                     91   92   93   94   95
                                                     96   97   98   99  100
                                                    101  103  104  102
 ITU=  0 -1  1  1  1  1 -1 -1 -1  0  1  1  0  0  0  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0  0 -1  0  0  0  0  0  0 -1  1
 ITU=  1  1  1  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.93384.
 Iteration  1 RMS(Cart)=  0.04102496 RMS(Int)=  0.00032329
 Iteration  2 RMS(Cart)=  0.00072812 RMS(Int)=  0.00000317
 Iteration  3 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000317
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438  -0.00050   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105  -0.00024   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734  -0.00053   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383  -0.00001   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117  -0.00020   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691   0.00093   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00016   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00042   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00000   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00065   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324  -0.00029   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00159   0.00000   0.00000   0.00000   6.28752
    R1        2.91598   0.00286   0.00492   0.00000   0.00491   2.92090
    R2        2.06815   0.00209   0.00570   0.00000   0.00570   2.07385
    R3        2.07445  -0.00020   0.00018   0.00000   0.00018   2.07463
    R4        2.07029   0.00061   0.00206   0.00000   0.00206   2.07235
    R5        2.94437   0.00025  -0.00149   0.00000  -0.00149   2.94288
    R6        2.07454   0.00038   0.00110   0.00000   0.00110   2.07564
    R7        2.07659  -0.00010  -0.00043   0.00000  -0.00043   2.07616
    R8        2.87047  -0.00112  -0.00169   0.00000  -0.00169   2.86879
    R9        2.07056  -0.00036  -0.00109   0.00000  -0.00109   2.06947
   R10        2.07059   0.00018   0.00080   0.00000   0.00080   2.07139
   R11        2.52675  -0.00153  -0.00054   0.00000  -0.00055   2.52620
   R12        2.39075   0.00076   0.00420   0.00000   0.00420   2.39495
   R13        2.14231   0.00076   0.00094   0.00000   0.00094   2.14325
   R14        6.84906   0.00072   0.00914   0.00000   0.00915   6.85821
   R15        2.92375  -0.00122  -0.00296   0.00000  -0.00296   2.92078
   R16        2.07113   0.00034   0.00071   0.00000   0.00071   2.07184
   R17        2.07242  -0.00066  -0.00169   0.00000  -0.00169   2.07074
   R18        2.07509   0.00070   0.00184   0.00000   0.00184   2.07692
   R19        2.83890  -0.00080  -0.00107   0.00000  -0.00107   2.83782
   R20        2.06977   0.00008   0.00013   0.00000   0.00013   2.06991
   R21        2.07812   0.00007   0.00032   0.00000   0.00032   2.07844
   R22        2.61495   0.00044   0.00136   0.00000   0.00136   2.61631
   R23        2.65503  -0.00042  -0.00155   0.00000  -0.00155   2.65348
   R24        2.65521   0.00008   0.00027   0.00000   0.00027   2.65548
   R25        2.03705   0.00089   0.00194   0.00000   0.00194   2.03899
   R26        2.58678  -0.00104  -0.00213   0.00000  -0.00213   2.58465
   R27        1.91260  -0.00007  -0.00033   0.00000  -0.00033   1.91227
   R28        2.53630   0.00017   0.00010   0.00000   0.00010   2.53639
   R29        2.03345   0.00095   0.00239   0.00000   0.00239   2.03584
   R30        3.92263  -0.00004  -0.00218   0.00000  -0.00218   3.92045
   R31        2.94044   0.00012  -0.00106   0.00000  -0.00105   2.93939
   R32        2.07268   0.00030   0.00089   0.00000   0.00089   2.07356
   R33        2.07139   0.00030   0.00064   0.00000   0.00064   2.07203
   R34        2.07152  -0.00023  -0.00032   0.00000  -0.00032   2.07121
   R35        2.84053   0.00016   0.00066   0.00000   0.00066   2.84119
   R36        2.07058  -0.00002   0.00005   0.00000   0.00005   2.07064
   R37        2.07598   0.00014   0.00033   0.00000   0.00033   2.07631
   R38        2.61705   0.00148   0.00203   0.00000   0.00203   2.61907
   R39        2.65290   0.00003   0.00049   0.00000   0.00049   2.65339
   R40        2.65328   0.00013   0.00079   0.00000   0.00079   2.65407
   R41        2.03781   0.00001  -0.00019   0.00000  -0.00019   2.03762
   R42        2.58934  -0.00081  -0.00113   0.00000  -0.00113   2.58821
   R43        1.91427   0.00001  -0.00013   0.00000  -0.00013   1.91414
   R44        2.53720   0.00017  -0.00068   0.00000  -0.00068   2.53652
   R45        2.03811  -0.00011  -0.00020   0.00000  -0.00020   2.03791
   R46        3.92628   0.00002  -0.00249   0.00000  -0.00249   3.92379
   R47        1.83470   0.00107   0.00271   0.00000   0.00271   1.83741
   R48        2.45626   0.00019  -0.00179   0.00000  -0.00179   2.45447
   R49        3.65235   0.00098  -0.00234   0.00000  -0.00234   3.65001
   R50        2.06607   0.00041   0.00127   0.00000   0.00127   2.06734
   R51        2.07189   0.00140   0.00370   0.00000   0.00369   2.07558
   R52        2.07237   0.00013   0.00029   0.00000   0.00029   2.07266
   R53        2.91727   0.00213   0.00426   0.00000   0.00425   2.92152
   R54        2.06993   0.00153   0.00408   0.00000   0.00408   2.07401
   R55        2.07441   0.00047   0.00117   0.00000   0.00117   2.07558
   R56        2.94609  -0.00002   0.00147   0.00000   0.00147   2.94756
   R57        2.07075   0.00073   0.00174   0.00000   0.00174   2.07250
   R58        2.06990   0.00018   0.00058   0.00000   0.00058   2.07048
   R59        2.86447  -0.00117   0.00126   0.00000   0.00127   2.86573
   R60        2.44652  -0.00048  -0.00479   0.00000  -0.00478   2.44174
   R61        2.52763  -0.00171   0.00061   0.00000   0.00061   2.52824
   R62        3.75909   0.00183   0.00326   0.00000   0.00327   3.76236
   R63        1.96467   0.00147   0.00188   0.00000   0.00188   1.96655
   R64        1.91462   0.00020   0.00009   0.00000   0.00009   1.91472
    A1        1.92965   0.00152   0.01077   0.00000   0.01077   1.94042
    A2        1.93199   0.00006  -0.00138   0.00000  -0.00138   1.93061
    A3        1.93341   0.00008   0.00109   0.00000   0.00109   1.93450
    A4        1.89102  -0.00080  -0.00518   0.00000  -0.00518   1.88584
    A5        1.88527  -0.00054  -0.00023   0.00000  -0.00023   1.88504
    A6        1.89107  -0.00040  -0.00556   0.00000  -0.00556   1.88552
    A7        1.99276   0.00008   0.00199   0.00000   0.00200   1.99476
    A8        1.91199  -0.00002  -0.00091   0.00000  -0.00091   1.91108
    A9        1.91437   0.00020   0.00055   0.00000   0.00054   1.91491
   A10        1.87209   0.00013   0.00188   0.00000   0.00188   1.87397
   A11        1.90264  -0.00034  -0.00251   0.00000  -0.00252   1.90012
   A12        1.86543  -0.00007  -0.00120   0.00000  -0.00120   1.86424
   A13        1.95948  -0.00129   0.00087   0.00000   0.00088   1.96036
   A14        1.91254   0.00057   0.00432   0.00000   0.00432   1.91685
   A15        1.90396   0.00045  -0.00123   0.00000  -0.00123   1.90273
   A16        1.88770  -0.00007  -0.00415   0.00000  -0.00415   1.88355
   A17        1.89750   0.00052   0.00035   0.00000   0.00034   1.89784
   A18        1.90185  -0.00016  -0.00022   0.00000  -0.00022   1.90163
   A19        2.01696   0.00176   0.00244   0.00000   0.00243   2.01940
   A20        2.12888  -0.00124  -0.00404   0.00000  -0.00403   2.12484
   A21        2.13701  -0.00054   0.00135   0.00000   0.00134   2.13836
   A22        2.01422   0.00131   0.00385   0.00000   0.00385   2.01807
   A23        1.48541   0.00033  -0.00512   0.00000  -0.00512   1.48029
   A24        1.94167   0.00006   0.00119   0.00000   0.00119   1.94286
   A25        1.92671  -0.00052  -0.00264   0.00000  -0.00264   1.92407
   A26        1.95876  -0.00025  -0.00165   0.00000  -0.00165   1.95712
   A27        1.88204   0.00029   0.00192   0.00000   0.00192   1.88396
   A28        1.88925   0.00011   0.00086   0.00000   0.00086   1.89011
   A29        1.86196   0.00036   0.00047   0.00000   0.00047   1.86244
   A30        1.97031  -0.00073  -0.00213   0.00000  -0.00213   1.96818
   A31        1.91559   0.00039   0.00221   0.00000   0.00221   1.91781
   A32        1.91090   0.00003  -0.00096   0.00000  -0.00096   1.90993
   A33        1.88611   0.00022   0.00207   0.00000   0.00207   1.88818
   A34        1.92171   0.00023  -0.00052   0.00000  -0.00052   1.92119
   A35        1.85558  -0.00010  -0.00052   0.00000  -0.00052   1.85506
   A36        2.30610   0.00019   0.00278   0.00000   0.00277   2.30887
   A37        2.14584  -0.00111  -0.00557   0.00000  -0.00557   2.14027
   A38        1.83123   0.00092   0.00281   0.00000   0.00281   1.83404
   A39        1.91282  -0.00143  -0.00430   0.00000  -0.00430   1.90852
   A40        2.24964   0.00080   0.00420   0.00000   0.00420   2.25385
   A41        2.11997   0.00064   0.00025   0.00000   0.00025   2.12022
   A42        1.90136  -0.00014  -0.00041   0.00000  -0.00041   1.90096
   A43        2.18606   0.00016   0.00007   0.00000   0.00007   2.18613
   A44        2.19509  -0.00001   0.00051   0.00000   0.00051   2.19560
   A45        1.91510  -0.00011  -0.00064   0.00000  -0.00064   1.91446
   A46        2.16945  -0.00033  -0.00206   0.00000  -0.00206   2.16739
   A47        2.19863   0.00045   0.00270   0.00000   0.00270   2.20134
   A48        1.86423   0.00076   0.00255   0.00000   0.00255   1.86678
   A49        2.19724   0.00028   0.01320   0.00000   0.01319   2.21044
   A50        2.21408  -0.00108  -0.01602   0.00000  -0.01601   2.19807
   A51        1.94678   0.00007   0.00079   0.00000   0.00079   1.94757
   A52        1.93090   0.00045   0.00341   0.00000   0.00341   1.93432
   A53        1.92306  -0.00013  -0.00092   0.00000  -0.00092   1.92214
   A54        1.88839  -0.00022  -0.00102   0.00000  -0.00102   1.88737
   A55        1.88368  -0.00003  -0.00125   0.00000  -0.00125   1.88243
   A56        1.88931  -0.00015  -0.00118   0.00000  -0.00118   1.88812
   A57        1.96398   0.00005  -0.00037   0.00000  -0.00037   1.96361
   A58        1.90795   0.00016   0.00044   0.00000   0.00044   1.90839
   A59        1.91188  -0.00011   0.00038   0.00000   0.00038   1.91226
   A60        1.89624  -0.00016  -0.00065   0.00000  -0.00065   1.89559
   A61        1.92391   0.00004   0.00024   0.00000   0.00024   1.92415
   A62        1.85666   0.00002  -0.00003   0.00000  -0.00003   1.85663
   A63        2.30032   0.00064   0.00329   0.00000   0.00329   2.30361
   A64        2.15572  -0.00162  -0.00654   0.00000  -0.00654   2.14918
   A65        1.82402   0.00097   0.00308   0.00000   0.00308   1.82709
   A66        1.91938  -0.00137  -0.00388   0.00000  -0.00388   1.91550
   A67        2.24104   0.00079   0.00377   0.00000   0.00378   2.24481
   A68        2.12257   0.00058   0.00013   0.00000   0.00013   2.12271
   A69        1.90710  -0.00074  -0.00235   0.00000  -0.00235   1.90475
   A70        2.18575   0.00067   0.00300   0.00000   0.00300   2.18875
   A71        2.19006   0.00007  -0.00051   0.00000  -0.00051   2.18955
   A72        1.91251   0.00076   0.00142   0.00000   0.00142   1.91393
   A73        2.17510  -0.00059  -0.00181   0.00000  -0.00181   2.17328
   A74        2.19541  -0.00016   0.00043   0.00000   0.00043   2.19585
   A75        1.86169   0.00038   0.00167   0.00000   0.00167   1.86337
   A76        2.18908   0.00050   0.00181   0.00000   0.00180   2.19088
   A77        2.16448  -0.00089  -0.00411   0.00000  -0.00411   2.16038
   A78        2.01343  -0.00099  -0.00872   0.00000  -0.00872   2.00472
   A79        2.23538   0.00037  -0.01056   0.00000  -0.01057   2.22482
   A80        1.95560   0.00150   0.01159   0.00000   0.01160   1.96720
   A81        1.04801   0.00119   0.00169   0.00000   0.00168   1.04969
   A82        3.01497  -0.00176  -0.00799   0.00000  -0.00798   3.00699
   A83        1.88841  -0.00058  -0.00322   0.00000  -0.00322   1.88519
   A84        1.88169   0.00013  -0.00036   0.00000  -0.00037   1.88132
   A85        1.95179   0.00023   0.00079   0.00000   0.00079   1.95259
   A86        1.87495  -0.00008  -0.00011   0.00000  -0.00011   1.87484
   A87        1.93679   0.00092   0.00556   0.00000   0.00556   1.94235
   A88        1.92752  -0.00065  -0.00286   0.00000  -0.00286   1.92466
   A89        1.91119   0.00129   0.00616   0.00000   0.00616   1.91735
   A90        1.91275   0.00099   0.00153   0.00000   0.00154   1.91429
   A91        1.99758  -0.00332  -0.00710   0.00000  -0.00711   1.99047
   A92        1.87138  -0.00080  -0.00482   0.00000  -0.00482   1.86656
   A93        1.87468   0.00095   0.00357   0.00000   0.00357   1.87825
   A94        1.89190   0.00100   0.00067   0.00000   0.00067   1.89257
   A95        1.91429   0.00042   0.00330   0.00000   0.00330   1.91759
   A96        1.91095   0.00134   0.00145   0.00000   0.00145   1.91240
   A97        1.92334  -0.00269  -0.00409   0.00000  -0.00408   1.91926
   A98        1.89104  -0.00050  -0.00278   0.00000  -0.00278   1.88826
   A99        1.92565   0.00060   0.00049   0.00000   0.00049   1.92614
   A100       1.89815   0.00087   0.00166   0.00000   0.00165   1.89980
   A101       2.07661  -0.00204  -0.00540   0.00000  -0.00540   2.07121
   A102       2.08596  -0.00562  -0.01219   0.00000  -0.01219   2.07377
   A103       2.11856   0.00767   0.01746   0.00000   0.01746   2.13602
   A104       2.58593   0.00814  -0.02747   0.00000  -0.02746   2.55847
   A105       2.14533   0.00098   0.00228   0.00000   0.00228   2.14761
   A106       2.08156  -0.00030  -0.00160   0.00000  -0.00159   2.07997
   A107       2.03549  -0.00064  -0.00496   0.00000  -0.00496   2.03054
   A108       1.71417   0.00110   0.01613   0.00000   0.01613   1.73030
   A109       1.88961  -0.00306  -0.01952   0.00000  -0.01953   1.87008
   A110       1.80266   0.00062   0.00067   0.00000   0.00067   1.80334
   A111       1.99456  -0.00111  -0.00543   0.00000  -0.00543   1.98913
   A112       1.90825  -0.00288  -0.02663   0.00000  -0.02664   1.88161
   A113       2.10229   0.00476   0.03291   0.00000   0.03291   2.13520
    D1       -0.94830  -0.00028  -0.00444   0.00000  -0.00443  -0.95274
    D2        1.15139  -0.00006  -0.00133   0.00000  -0.00132   1.15007
    D3       -3.08939  -0.00004  -0.00299   0.00000  -0.00299  -3.09238
    D4       -3.04394  -0.00031  -0.00409   0.00000  -0.00409  -3.04803
    D5       -0.94425  -0.00010  -0.00098   0.00000  -0.00097  -0.94522
    D6        1.09815  -0.00008  -0.00264   0.00000  -0.00264   1.09551
    D7        1.14106   0.00009   0.00308   0.00000   0.00308   1.14414
    D8       -3.04243   0.00031   0.00619   0.00000   0.00619  -3.03624
    D9       -1.00003   0.00033   0.00453   0.00000   0.00452  -0.99550
   D10       -1.02651   0.00032   0.00414   0.00000   0.00413  -1.02238
   D11        1.07144  -0.00022   0.00241   0.00000   0.00241   1.07385
   D12       -3.13097   0.00020   0.00398   0.00000   0.00397  -3.12700
   D13        3.13482   0.00019   0.00265   0.00000   0.00265   3.13747
   D14       -1.05041  -0.00035   0.00092   0.00000   0.00092  -1.04949
   D15        1.03037   0.00007   0.00249   0.00000   0.00249   1.03285
   D16        1.12095   0.00038   0.00434   0.00000   0.00433   1.12529
   D17       -3.06428  -0.00016   0.00261   0.00000   0.00261  -3.06167
   D18       -0.98350   0.00025   0.00418   0.00000   0.00418  -0.97933
   D19       -1.33061   0.00014   0.01094   0.00000   0.01094  -1.31967
   D20        1.78383  -0.00065   0.00204   0.00000   0.00205   1.78588
   D21        2.84028   0.00028   0.00780   0.00000   0.00780   2.84808
   D22       -0.32847  -0.00050  -0.00110   0.00000  -0.00110  -0.32956
   D23        0.77757   0.00023   0.01019   0.00000   0.01019   0.78777
   D24       -2.39117  -0.00056   0.00129   0.00000   0.00129  -2.38987
   D25        3.12101  -0.00137   0.00106   0.00000   0.00106   3.12207
   D26        0.00670  -0.00057   0.01013   0.00000   0.01013   0.01683
   D27        2.98542   0.00197   0.00441   0.00000   0.00440   2.98982
   D28       -0.18520   0.00116  -0.00509   0.00000  -0.00510  -0.19029
   D29       -1.50152  -0.00235   0.00606   0.00000   0.00607  -1.49545
   D30        1.05324  -0.00202   0.00681   0.00000   0.00682   1.06005
   D31       -0.98465  -0.00009  -0.00209   0.00000  -0.00209  -0.98674
   D32        1.12053  -0.00002   0.00068   0.00000   0.00068   1.12120
   D33       -3.13209   0.00010   0.00076   0.00000   0.00076  -3.13134
   D34       -3.07342  -0.00014  -0.00352   0.00000  -0.00352  -3.07694
   D35       -0.96824  -0.00008  -0.00076   0.00000  -0.00076  -0.96899
   D36        1.06233   0.00005  -0.00068   0.00000  -0.00068   1.06165
   D37        1.13515  -0.00008  -0.00129   0.00000  -0.00129   1.13386
   D38       -3.04286  -0.00002   0.00148   0.00000   0.00148  -3.04138
   D39       -1.01229   0.00011   0.00156   0.00000   0.00156  -1.01073
   D40        2.34933   0.00028   0.02145   0.00000   0.02145   2.37078
   D41       -0.78466   0.00017   0.01781   0.00000   0.01781  -0.76685
   D42        0.22740   0.00010   0.01859   0.00000   0.01859   0.24599
   D43       -2.90659   0.00000   0.01495   0.00000   0.01495  -2.89164
   D44       -1.79244  -0.00003   0.01833   0.00000   0.01833  -1.77411
   D45        1.35676  -0.00014   0.01468   0.00000   0.01468   1.37144
   D46       -3.13814  -0.00035  -0.00460   0.00000  -0.00460   3.14045
   D47       -0.03840   0.00008  -0.00004   0.00000  -0.00004  -0.03844
   D48       -0.00314  -0.00027  -0.00145   0.00000  -0.00145  -0.00459
   D49        3.09659   0.00016   0.00311   0.00000   0.00311   3.09970
   D50        3.13382   0.00031   0.00556   0.00000   0.00557   3.13939
   D51        0.02970   0.00006   0.00035   0.00000   0.00035   0.03004
   D52       -0.00194   0.00023   0.00276   0.00000   0.00276   0.00083
   D53       -3.10606  -0.00002  -0.00245   0.00000  -0.00245  -3.10852
   D54        0.00714   0.00022  -0.00039   0.00000  -0.00039   0.00675
   D55       -3.00907   0.00060   0.00326   0.00000   0.00326  -3.00582
   D56       -3.09626  -0.00019  -0.00466   0.00000  -0.00466  -3.10091
   D57        0.17071   0.00019  -0.00101   0.00000  -0.00101   0.16970
   D58        0.00656  -0.00011  -0.00314   0.00000  -0.00314   0.00342
   D59       -3.13135  -0.00028  -0.00510   0.00000  -0.00510  -3.13645
   D60        3.11045   0.00016   0.00210   0.00000   0.00210   3.11255
   D61       -0.02746  -0.00002   0.00014   0.00000   0.00014  -0.02733
   D62       -0.00832  -0.00007   0.00215   0.00000   0.00214  -0.00618
   D63        3.00632  -0.00033   0.00125   0.00000   0.00125   3.00756
   D64        3.12951   0.00010   0.00414   0.00000   0.00414   3.13365
   D65       -0.13903  -0.00015   0.00325   0.00000   0.00324  -0.13579
   D66        2.08496  -0.00001  -0.00133   0.00000  -0.00133   2.08363
   D67        0.00762   0.00178   0.00428   0.00000   0.00428   0.01190
   D68       -2.24001  -0.00255  -0.02430   0.00000  -0.02431  -2.26431
   D69       -0.90647   0.00029   0.00109   0.00000   0.00110  -0.90537
   D70       -2.98380   0.00208   0.00671   0.00000   0.00671  -2.97709
   D71        1.05176  -0.00226  -0.02188   0.00000  -0.02188   1.02988
   D72       -1.05406  -0.00008  -0.00205   0.00000  -0.00205  -1.05611
   D73        3.12060  -0.00001  -0.00129   0.00000  -0.00129   3.11931
   D74        1.09254  -0.00007  -0.00172   0.00000  -0.00172   1.09082
   D75        1.04888   0.00000  -0.00049   0.00000  -0.00049   1.04839
   D76       -1.05965   0.00006   0.00027   0.00000   0.00027  -1.05938
   D77       -3.08771   0.00001  -0.00016   0.00000  -0.00016  -3.08787
   D78        3.13741   0.00001  -0.00037   0.00000  -0.00037   3.13704
   D79        1.02888   0.00007   0.00038   0.00000   0.00038   1.02927
   D80       -0.99918   0.00001  -0.00005   0.00000  -0.00005  -0.99922
   D81       -1.66830  -0.00015   0.00084   0.00000   0.00084  -1.66745
   D82        1.37452  -0.00016  -0.00171   0.00000  -0.00171   1.37281
   D83        0.44693  -0.00002   0.00071   0.00000   0.00071   0.44764
   D84       -2.79344  -0.00003  -0.00184   0.00000  -0.00184  -2.79528
   D85        2.47504  -0.00007   0.00044   0.00000   0.00044   2.47548
   D86       -0.76533  -0.00008  -0.00211   0.00000  -0.00211  -0.76744
   D87        3.04519  -0.00038  -0.00610   0.00000  -0.00610   3.03909
   D88       -0.11769  -0.00004  -0.00429   0.00000  -0.00429  -0.12198
   D89       -0.01136  -0.00026  -0.00346   0.00000  -0.00346  -0.01483
   D90        3.10894   0.00008  -0.00165   0.00000  -0.00165   3.10729
   D91       -3.05898   0.00015   0.00398   0.00000   0.00398  -3.05500
   D92        0.10678  -0.00001  -0.00354   0.00000  -0.00354   0.10324
   D93        0.00660   0.00016   0.00219   0.00000   0.00219   0.00879
   D94       -3.11083   0.00000  -0.00533   0.00000  -0.00533  -3.11616
   D95        0.01210   0.00027   0.00351   0.00000   0.00351   0.01562
   D96       -2.75196   0.00053   0.00615   0.00000   0.00615  -2.74581
   D97       -3.10990  -0.00005   0.00179   0.00000   0.00179  -3.10811
   D98        0.40922   0.00020   0.00443   0.00000   0.00443   0.41365
   D99        0.00071   0.00001  -0.00005   0.00000  -0.00005   0.00066
   D100       3.12379  -0.00002   0.00226   0.00000   0.00226   3.12605
   D101       3.11806   0.00018   0.00753   0.00000   0.00753   3.12560
   D102      -0.04204   0.00015   0.00984   0.00000   0.00984  -0.03220
   D103      -0.00769  -0.00018  -0.00211   0.00000  -0.00211  -0.00980
   D104       2.76307  -0.00006  -0.00311   0.00000  -0.00311   2.75996
   D105      -3.13050  -0.00014  -0.00443   0.00000  -0.00442  -3.13493
   D106      -0.35975  -0.00002  -0.00543   0.00000  -0.00543  -0.36517
   D107       1.17970   0.00098   0.01035   0.00000   0.01036   1.19006
   D108      -3.10745  -0.00234  -0.00519   0.00000  -0.00519  -3.11264
   D109      -0.69235   0.00060   0.01024   0.00000   0.01023  -0.68212
   D110      -1.52179   0.00095   0.01194   0.00000   0.01194  -1.50984
   D111       0.47425  -0.00237  -0.00360   0.00000  -0.00360   0.47065
   D112       2.88936   0.00057   0.01183   0.00000   0.01182   2.90117
   D113      -0.81534   0.00127  -0.00060   0.00000  -0.00060  -0.81595
   D114       1.87316   0.00399  -0.01789   0.00000  -0.01790   1.85526
   D115       2.94116   0.00016  -0.00799   0.00000  -0.00798   2.93317
   D116       0.18047  -0.00194   0.01167   0.00000   0.01167   0.19214
   D117       2.87367  -0.00016   0.00760   0.00000   0.00759   2.88127
   D118       0.98352   0.00085   0.00219   0.00000   0.00220   0.98571
   D119      -1.34401   0.00138   0.01443   0.00000   0.01444  -1.32957
   D120      -0.70883   0.00196  -0.01355   0.00000  -0.01355  -0.72239
   D121      -2.59899   0.00298  -0.01896   0.00000  -0.01895  -2.61794
   D122       1.35667   0.00350  -0.00672   0.00000  -0.00671   1.34996
   D123       3.07088   0.00010  -0.00349   0.00000  -0.00349   3.06739
   D124       1.02268  -0.00026  -0.00215   0.00000  -0.00215   1.02053
   D125      -1.10657   0.00002   0.00080   0.00000   0.00080  -1.10577
   D126      -1.10189   0.00015  -0.00318   0.00000  -0.00318  -1.10507
   D127       3.13310  -0.00021  -0.00184   0.00000  -0.00184   3.13126
   D128       1.00384   0.00008   0.00111   0.00000   0.00111   1.00495
   D129       0.97538   0.00022  -0.00162   0.00000  -0.00162   0.97377
   D130      -1.07281  -0.00013  -0.00028   0.00000  -0.00028  -1.07309
   D131       3.08111   0.00015   0.00267   0.00000   0.00267   3.08379
   D132      -1.13654   0.00023  -0.00527   0.00000  -0.00527  -1.14181
   D133       3.07379  -0.00022  -0.00474   0.00000  -0.00474   3.06905
   D134       0.98672  -0.00048  -0.00516   0.00000  -0.00516   0.98156
   D135       0.98929   0.00041   0.00055   0.00000   0.00055   0.98984
   D136      -1.08356  -0.00004   0.00108   0.00000   0.00108  -1.08248
   D137       3.11255  -0.00030   0.00066   0.00000   0.00066   3.11321
   D138       3.00604   0.00048  -0.00291   0.00000  -0.00291   3.00314
   D139       0.93319   0.00002  -0.00237   0.00000  -0.00237   0.93082
   D140      -1.15388  -0.00024  -0.00279   0.00000  -0.00279  -1.15668
   D141       1.23228   0.00136  -0.00421   0.00000  -0.00421   1.22808
   D142      -1.84134   0.00087  -0.00282   0.00000  -0.00282  -1.84416
   D143      -2.93440   0.00052  -0.00245   0.00000  -0.00245  -2.93685
   D144       0.27516   0.00002  -0.00106   0.00000  -0.00106   0.27410
   D145      -0.86254   0.00080  -0.00454   0.00000  -0.00454  -0.86708
   D146       2.34702   0.00030  -0.00315   0.00000  -0.00315   2.34387
   D147      -2.90987   0.00480  -0.00200   0.00000  -0.00201  -2.91188
   D148       0.16244   0.00476  -0.00468   0.00000  -0.00468   0.15776
   D149       2.84357   0.00041  -0.01257   0.00000  -0.01257   2.83100
   D150      -0.07281   0.00027   0.00981   0.00000   0.00982  -0.06299
   D151      -0.22837   0.00030  -0.01016   0.00000  -0.01016  -0.23853
   D152       3.13843   0.00017   0.01223   0.00000   0.01223  -3.13252
   D153       1.70507   0.00323   0.02025   0.00000   0.02025   1.72532
   D154      -2.76656   0.00376   0.02961   0.00000   0.02960  -2.73696
   D155      -0.40372   0.00378   0.02473   0.00000   0.02474  -0.37898
         Item               Value     Threshold  Converged?
 Maximum Force            0.008075     0.000450     NO 
 RMS     Force            0.001247     0.000300     NO 
 Maximum Displacement     0.186350     0.001800     NO 
 RMS     Displacement     0.041182     0.001200     NO 
 Predicted change in Energy=-3.209158D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.144745    0.768571    0.986480
      2          6           0       -4.533981    1.473525   -0.332851
      3          6           0       -4.664918    0.517821   -1.555423
      4          6           0       -3.379397   -0.239569   -1.835446
      5          8           0       -2.405951    0.466461   -2.419383
      6          8           0       -3.232590   -1.452034   -1.496989
      7          6           0       -1.289376    5.035801    1.765869
      8          6           0       -0.765919    4.563837    0.390312
      9          6           0       -0.258980    3.150495    0.415135
     10          6           0       -0.430859    2.083820   -0.450588
     11          7           0        0.554347    2.655906    1.447388
     12          6           0        0.847670    1.344780    1.191234
     13          7           0        0.267294    0.967858    0.041192
     14          6           0        6.039930    1.249422    1.180456
     15          6           0        5.964745   -0.198682    0.617619
     16          6           0        4.734594   -0.429189   -0.215505
     17          6           0        3.493504   -0.964077    0.091835
     18          7           0        4.614748    0.007494   -1.544595
     19          6           0        3.346220   -0.253472   -1.990232
     20          7           0        2.635723   -0.838426   -1.013138
     21          1           0       -4.839144   -0.048781    1.219090
     22          1           0       -4.162188    1.478417    1.823786
     23          1           0       -3.134684    0.346676    0.920096
     24          1           0       -5.500873    1.979188   -0.206879
     25          1           0       -3.796158    2.252743   -0.568406
     26          1           0       -5.455281   -0.217050   -1.369474
     27          1           0       -4.927280    1.106200   -2.442265
     28          1           0       -2.076889    4.372063    2.141772
     29          1           0       -1.708243    6.045225    1.686109
     30          1           0       -0.490179    5.083885    2.518801
     31          1           0       -1.566563    4.626790   -0.354533
     32          1           0        0.027976    5.243737    0.048011
     33          1           0       -1.017606    2.027958   -1.354369
     34          1           0        0.847687    3.179881    2.261883
     35          1           0        1.453924    0.724221    1.829966
     36          1           0        6.067285    1.994536    0.375419
     37          1           0        5.173533    1.465908    1.816643
     38          1           0        6.946612    1.373041    1.783733
     39          1           0        5.962269   -0.911741    1.449587
     40          1           0        6.867851   -0.412132    0.029350
     41          1           0        3.171597   -1.435226    1.006736
     42          1           0        5.353572    0.433209   -2.091322
     43          1           0        2.981308   -0.006317   -2.974474
     44          8           0       -0.288668   -0.695334   -2.664791
     45          1           0       -0.167992   -1.278620   -3.433301
     46          1           0       -1.439281   -0.095249   -2.610031
     47          6           0       -2.325521   -1.728396    3.207473
     48          1           0       -2.398616   -1.160854    2.275075
     49          1           0       -3.186061   -2.408961    3.259202
     50          1           0       -2.417054   -1.019490    4.039373
     51          6           0       -0.990972   -2.502404    3.307562
     52          1           0       -0.919413   -2.997287    4.284556
     53          1           0       -0.149747   -1.799211    3.242517
     54          6           0       -0.806283   -3.595333    2.210150
     55          1           0       -1.553394   -4.387117    2.343163
     56          1           0        0.188614   -4.044697    2.303427
     57          6           0       -0.935935   -2.973539    0.833098
     58          8           0        0.001777   -2.188105    0.416756
     59          7           0       -2.051855   -3.193523    0.128633
     60          1           0       -2.336268   -2.606271   -0.682048
     61          1           0       -2.759616   -3.813089    0.505248
     62         30           0        0.560777   -0.838504   -0.936020
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1721856      0.1085998      0.0925800
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2965.0874535758 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19713 LenP2D=   74253.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Lowest energy guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000006    0.000061    0.000345 Ang=   0.04 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999988   -0.000140   -0.000854   -0.004816 Ang=  -0.56 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48720022     A.U. after    5 cycles
            NFock=  5  Conv=0.41D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19713 LenP2D=   74253.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000029505    0.000084164   -0.000079236
      3        6          -0.000007115   -0.000072417    0.000061152
      4        6           0.000212949    0.000305841   -0.000250565
      5        8          -0.000186290   -0.000115533    0.000158929
      6        8          -0.000014034   -0.000071250   -0.000014901
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000042575   -0.000002757   -0.000059887
      9        6           0.000091661   -0.000026252    0.000130277
     10        6          -0.000047264   -0.000007670   -0.000010516
     11        7           0.000038446    0.000155138   -0.000098206
     12        6          -0.000018258   -0.000184385    0.000058119
     13        7          -0.000048205    0.000107108   -0.000019894
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000022516   -0.000020543    0.000021469
     16        6           0.000036722    0.000084700   -0.000123955
     17        6          -0.000063462   -0.000151848    0.000040296
     18        7           0.000045782   -0.000031302    0.000041580
     19        6           0.000030152   -0.000079422   -0.000001013
     20        7          -0.000075542    0.000126089   -0.000027390
     21        1          -0.000039289   -0.000051388    0.000030822
     22        1           0.000005724   -0.000026230   -0.000016571
     23        1           0.000022093   -0.000032680    0.000007427
     24        1          -0.000014514    0.000011314   -0.000006978
     25        1           0.000019416   -0.000003979   -0.000009451
     26        1           0.000036099   -0.000020538   -0.000007049
     27        1           0.000004974    0.000031046   -0.000004818
     28        1          -0.000021648   -0.000035244    0.000013255
     29        1           0.000049060   -0.000090445    0.000005030
     30        1           0.000068297   -0.000030524    0.000096242
     31        1          -0.000014711   -0.000015132   -0.000017344
     32        1           0.000013518    0.000004715    0.000037861
     33        1          -0.000014795   -0.000020452   -0.000033384
     34        1           0.000028133   -0.000013643    0.000004041
     35        1          -0.000001170   -0.000024591    0.000051817
     36        1          -0.000010265    0.000028072   -0.000034032
     37        1          -0.000062159    0.000026177    0.000023941
     38        1          -0.000049283   -0.000008035   -0.000033556
     39        1          -0.000034331    0.000011061    0.000000933
     40        1          -0.000000457    0.000023181   -0.000011739
     41        1           0.000001583    0.000052176    0.000017097
     42        1          -0.000025068    0.000038990   -0.000008188
     43        1           0.000003678    0.000013725    0.000011778
     44        8           0.000011099   -0.000092958    0.000106610
     45        1          -0.000006570    0.000082521    0.000040023
     46        1          -0.000017277   -0.000082694   -0.000154344
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000034425    0.000001195   -0.000036296
     49        1          -0.000074387   -0.000051375   -0.000017920
     50        1           0.000013068    0.000043871    0.000067683
     51        6           0.000046267   -0.000021646    0.000016084
     52        1           0.000009057   -0.000050225    0.000061988
     53        1           0.000033886    0.000061333    0.000007782
     54        6           0.000001693    0.000097626   -0.000063032
     55        1          -0.000050052   -0.000055704   -0.000014365
     56        1           0.000040599   -0.000024135    0.000007824
     57        6           0.000126688    0.000244935    0.000055440
     58        8          -0.000060516   -0.000388554   -0.000105717
     59        7           0.000028658   -0.000100086    0.000196326
     60        1          -0.000060784    0.000029443   -0.000089578
     61        1          -0.000033886    0.000023473   -0.000000233
     62       30           0.000067569    0.000126498    0.000031179
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000388554 RMS     0.000074120

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000358011 RMS     0.000054261
 Search for a local minimum.
 Step number 105 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   81   82   83   84   85
                                                     86   87   88   89   90
                                                     91   92   93   94   95
                                                     96   97   98   99  100
                                                    101  103  104  102  105
 ITU=  0  0 -1  1  1  1  1 -1 -1 -1  0  1  1  0  0  0  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0  0 -1  0  0  0  0  0  0 -1
 ITU=  1  1  1  1  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00002   0.00042   0.00061   0.00152   0.00207
     Eigenvalues ---    0.00252   0.00259   0.00278   0.00315   0.00369
     Eigenvalues ---    0.00410   0.00636   0.00731   0.00939   0.01013
     Eigenvalues ---    0.01246   0.01515   0.01548   0.01795   0.01900
     Eigenvalues ---    0.02057   0.02231   0.02286   0.02353   0.02402
     Eigenvalues ---    0.02564   0.02672   0.02786   0.02886   0.02979
     Eigenvalues ---    0.03287   0.03337   0.03664   0.03764   0.03882
     Eigenvalues ---    0.03968   0.04059   0.04200   0.04389   0.04534
     Eigenvalues ---    0.04622   0.04693   0.04781   0.05069   0.05213
     Eigenvalues ---    0.05289   0.05335   0.05385   0.05427   0.05465
     Eigenvalues ---    0.05506   0.05529   0.05569   0.05604   0.05636
     Eigenvalues ---    0.05694   0.05861   0.06426   0.07541   0.08353
     Eigenvalues ---    0.08622   0.08674   0.08900   0.09091   0.09407
     Eigenvalues ---    0.09504   0.09779   0.11263   0.11672   0.12403
     Eigenvalues ---    0.12432   0.12814   0.12899   0.13153   0.13346
     Eigenvalues ---    0.13559   0.13804   0.14912   0.15172   0.15499
     Eigenvalues ---    0.15748   0.15845   0.15940   0.15959   0.15981
     Eigenvalues ---    0.15994   0.16003   0.16024   0.16034   0.16042
     Eigenvalues ---    0.16054   0.16078   0.16096   0.16183   0.16280
     Eigenvalues ---    0.16577   0.16746   0.16829   0.17609   0.19069
     Eigenvalues ---    0.19599   0.20446   0.20781   0.21591   0.22568
     Eigenvalues ---    0.22733   0.22920   0.22988   0.23537   0.23979
     Eigenvalues ---    0.24346   0.24782   0.25304   0.25791   0.27525
     Eigenvalues ---    0.27568   0.28461   0.29034   0.29457   0.29698
     Eigenvalues ---    0.30089   0.30989   0.32421   0.32733   0.33516
     Eigenvalues ---    0.34400   0.35703   0.36686   0.36908   0.36924
     Eigenvalues ---    0.37031   0.37117   0.37133   0.37184   0.37204
     Eigenvalues ---    0.37215   0.37219   0.37229   0.37236   0.37237
     Eigenvalues ---    0.37243   0.37248   0.37250   0.37267   0.37271
     Eigenvalues ---    0.37276   0.37301   0.37348   0.37496   0.37576
     Eigenvalues ---    0.37774   0.38006   0.38345   0.39765   0.41872
     Eigenvalues ---    0.43396   0.43885   0.46862   0.47130   0.47704
     Eigenvalues ---    0.47745   0.48274   0.48823   0.50118   0.50924
     Eigenvalues ---    0.55658   0.57016   0.59635   0.60023   0.60446
     Eigenvalues ---    0.61909   0.67461   0.75348   1.771821000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.61056429D-05 EMin= 1.52225130D-05
 Quartic linear search produced a step of  0.09903.
 Iteration  1 RMS(Cart)=  0.14568376 RMS(Int)=  0.00908098
 Iteration  2 RMS(Cart)=  0.01818329 RMS(Int)=  0.00039565
 Iteration  3 RMS(Cart)=  0.00035276 RMS(Int)=  0.00038029
 New curvilinear step failed, DQL= 2.13D-05 SP=-5.45D-03.
 ITry= 1 IFail=1 DXMaxC= 8.55D-01 DCOld= 1.00D+10 DXMaxT= 2.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13455125 RMS(Int)=  0.00758621
 Iteration  2 RMS(Cart)=  0.01344356 RMS(Int)=  0.00031318
 Iteration  3 RMS(Cart)=  0.00022730 RMS(Int)=  0.00030794
 New curvilinear step failed, DQL= 1.28D-05 SP=-4.77D-03.
 ITry= 2 IFail=1 DXMaxC= 7.65D-01 DCOld= 1.00D+10 DXMaxT= 2.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12087631 RMS(Int)=  0.00608865
 Iteration  2 RMS(Cart)=  0.01040007 RMS(Int)=  0.00024547
 Iteration  3 RMS(Cart)=  0.00014335 RMS(Int)=  0.00024323
 New curvilinear step failed, DQL= 9.10D-06 SP=-3.28D-03.
 ITry= 3 IFail=1 DXMaxC= 6.76D-01 DCOld= 1.00D+10 DXMaxT= 2.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10677738 RMS(Int)=  0.00472837
 Iteration  2 RMS(Cart)=  0.00780288 RMS(Int)=  0.00018703
 Iteration  3 RMS(Cart)=  0.00008494 RMS(Int)=  0.00018616
 New curvilinear step failed, DQL= 6.07D-06 SP=-2.17D-03.
 ITry= 4 IFail=1 DXMaxC= 5.88D-01 DCOld= 1.00D+10 DXMaxT= 2.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09229451 RMS(Int)=  0.00351814
 Iteration  2 RMS(Cart)=  0.00562540 RMS(Int)=  0.00013703
 Iteration  3 RMS(Cart)=  0.00004628 RMS(Int)=  0.00013672
 New curvilinear step failed, DQL= 4.02D-06 SP=-1.27D-03.
 ITry= 5 IFail=1 DXMaxC= 5.01D-01 DCOld= 1.00D+10 DXMaxT= 2.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07747269 RMS(Int)=  0.00247016
 Iteration  2 RMS(Cart)=  0.00384042 RMS(Int)=  0.00009501
 Iteration  3 RMS(Cart)=  0.00002237 RMS(Int)=  0.00009492
 Iteration  4 RMS(Cart)=  0.00000084 RMS(Int)=  0.00009492
 ITry= 6 IFail=0 DXMaxC= 4.15D-01 DCOld= 1.00D+10 DXMaxT= 2.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438  -0.00002   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105  -0.00004   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734  -0.00013   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383   0.00010   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117  -0.00015   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691   0.00013   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00015   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00004   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560  -0.00006   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00002   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324  -0.00003   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00011   0.00000   0.00000   0.00000   6.28752
    R1        2.92090   0.00017  -0.00003  -0.00154  -0.00083   2.92007
    R2        2.07385   0.00007  -0.00004  -0.00202  -0.00101   2.07284
    R3        2.07463  -0.00003   0.00000   0.00095   0.00045   2.07508
    R4        2.07235   0.00003  -0.00001  -0.00331  -0.00167   2.07068
    R5        2.94288   0.00006   0.00001   0.00156   0.00081   2.94369
    R6        2.07564   0.00002  -0.00001  -0.00015  -0.00008   2.07556
    R7        2.07616   0.00001   0.00000   0.00041   0.00021   2.07637
    R8        2.86879  -0.00002   0.00001   0.00153   0.00078   2.86956
    R9        2.06947  -0.00002   0.00001   0.00042   0.00022   2.06969
   R10        2.07139   0.00002  -0.00001  -0.00111  -0.00056   2.07083
   R11        2.52620  -0.00028   0.00000  -0.01123  -0.00566   2.52054
   R12        2.39495   0.00008  -0.00003   0.00675   0.00333   2.39827
   R13        2.14325   0.00004  -0.00001   0.03126   0.01563   2.15888
   R14        6.85821  -0.00005  -0.00006  -0.08015  -0.04013   6.81807
   R15        2.92078  -0.00001   0.00002  -0.00147  -0.00058   2.92021
   R16        2.07184   0.00004   0.00000   0.00047   0.00013   2.07197
   R17        2.07074  -0.00010   0.00001   0.00217   0.00104   2.07177
   R18        2.07692   0.00012  -0.00001  -0.00154  -0.00070   2.07622
   R19        2.83782   0.00000   0.00001  -0.00108  -0.00048   2.83735
   R20        2.06991   0.00002   0.00000   0.00030   0.00015   2.07006
   R21        2.07844   0.00000   0.00000   0.00016   0.00008   2.07852
   R22        2.61631   0.00000  -0.00001  -0.00001  -0.00007   2.61623
   R23        2.65348  -0.00002   0.00001  -0.00075  -0.00033   2.65315
   R24        2.65548  -0.00005   0.00000  -0.00329  -0.00165   2.65383
   R25        2.03899   0.00004  -0.00001  -0.00194  -0.00098   2.03801
   R26        2.58465   0.00011   0.00002  -0.00222  -0.00101   2.58364
   R27        1.91227   0.00000   0.00000   0.00000   0.00000   1.91227
   R28        2.53639   0.00003   0.00000   0.00001   0.00003   2.53642
   R29        2.03584   0.00005  -0.00002   0.00081   0.00039   2.03623
   R30        3.92045  -0.00002   0.00002  -0.02424  -0.01207   3.90838
   R31        2.93939   0.00001   0.00001   0.00194   0.00087   2.94026
   R32        2.07356   0.00004  -0.00001  -0.00167  -0.00081   2.07275
   R33        2.07203   0.00007   0.00000  -0.00127  -0.00054   2.07149
   R34        2.07121  -0.00006   0.00000   0.00033   0.00008   2.07129
   R35        2.84119   0.00003   0.00000  -0.00128  -0.00057   2.84063
   R36        2.07064   0.00000   0.00000  -0.00001  -0.00001   2.07063
   R37        2.07631   0.00000   0.00000  -0.00025  -0.00013   2.07619
   R38        2.61907   0.00011  -0.00001  -0.00059  -0.00025   2.61882
   R39        2.65339  -0.00006   0.00000  -0.00042  -0.00025   2.65314
   R40        2.65407   0.00002  -0.00001  -0.00042  -0.00013   2.65394
   R41        2.03762  -0.00001   0.00000  -0.00051  -0.00026   2.03736
   R42        2.58821  -0.00001   0.00001  -0.00121  -0.00060   2.58761
   R43        1.91414   0.00000   0.00000  -0.00012  -0.00006   1.91408
   R44        2.53652   0.00001   0.00000   0.00098   0.00053   2.53705
   R45        2.03791  -0.00001   0.00000  -0.00013  -0.00006   2.03784
   R46        3.92379  -0.00003   0.00002  -0.00935  -0.00454   3.91924
   R47        1.83741  -0.00004  -0.00002  -0.00045  -0.00021   1.83720
   R48        2.45447   0.00002   0.00001  -0.06501  -0.03249   2.42198
   R49        3.65001   0.00000   0.00002   0.01458   0.00730   3.65731
   R50        2.06734   0.00003  -0.00001   0.00014   0.00006   2.06741
   R51        2.07558   0.00009  -0.00003  -0.00195  -0.00100   2.07458
   R52        2.07266   0.00008   0.00000  -0.00061  -0.00031   2.07235
   R53        2.92152   0.00013  -0.00003   0.00199   0.00096   2.92249
   R54        2.07401   0.00008  -0.00003  -0.00095  -0.00050   2.07351
   R55        2.07558   0.00006  -0.00001   0.00085   0.00041   2.07599
   R56        2.94756   0.00001  -0.00001  -0.00111  -0.00056   2.94700
   R57        2.07250   0.00007  -0.00001   0.00005   0.00001   2.07251
   R58        2.07048   0.00005   0.00000   0.00073   0.00036   2.07084
   R59        2.86573  -0.00008  -0.00001   0.00206   0.00103   2.86676
   R60        2.44174  -0.00013   0.00003   0.00010   0.00008   2.44182
   R61        2.52824  -0.00001   0.00000  -0.00203  -0.00102   2.52722
   R62        3.76236   0.00010  -0.00002  -0.00989  -0.00497   3.75739
   R63        1.96655   0.00010  -0.00001   0.00544   0.00270   1.96925
   R64        1.91472   0.00001   0.00000   0.00056   0.00028   1.91500
    A1        1.94042   0.00003  -0.00008  -0.00486  -0.00252   1.93790
    A2        1.93061   0.00001   0.00001   0.00169   0.00088   1.93149
    A3        1.93450   0.00001  -0.00001  -0.00348  -0.00174   1.93275
    A4        1.88584  -0.00001   0.00004   0.00247   0.00126   1.88709
    A5        1.88504  -0.00002   0.00000  -0.00181  -0.00093   1.88410
    A6        1.88552  -0.00001   0.00004   0.00637   0.00324   1.88876
    A7        1.99476   0.00003  -0.00001  -0.00440  -0.00214   1.99262
    A8        1.91108  -0.00001   0.00001   0.00060   0.00030   1.91138
    A9        1.91491   0.00000   0.00000  -0.00074  -0.00041   1.91450
   A10        1.87397   0.00000  -0.00001   0.00213   0.00103   1.87500
   A11        1.90012  -0.00002   0.00002   0.00154   0.00077   1.90089
   A12        1.86424   0.00001   0.00001   0.00128   0.00066   1.86489
   A13        1.96036   0.00003  -0.00001  -0.00866  -0.00434   1.95602
   A14        1.91685   0.00001  -0.00003  -0.00345  -0.00172   1.91513
   A15        1.90273  -0.00002   0.00001   0.00267   0.00131   1.90404
   A16        1.88355  -0.00003   0.00003   0.00401   0.00201   1.88556
   A17        1.89784  -0.00001   0.00000   0.00297   0.00149   1.89933
   A18        1.90163   0.00001   0.00000   0.00281   0.00140   1.90303
   A19        2.01940   0.00010  -0.00002   0.00350   0.00168   2.02107
   A20        2.12484  -0.00010   0.00003  -0.00823  -0.00401   2.12083
   A21        2.13836  -0.00001  -0.00001   0.00452   0.00223   2.14059
   A22        2.01807   0.00007  -0.00003   0.00604   0.00310   2.02117
   A23        1.48029  -0.00001   0.00004  -0.00689  -0.00352   1.47677
   A24        1.94286  -0.00001  -0.00001  -0.00094  -0.00047   1.94239
   A25        1.92407  -0.00001   0.00002   0.00093   0.00047   1.92454
   A26        1.95712   0.00000   0.00001   0.00245   0.00114   1.95826
   A27        1.88396   0.00002  -0.00001  -0.00266  -0.00124   1.88272
   A28        1.89011  -0.00001  -0.00001  -0.00075  -0.00037   1.88974
   A29        1.86244   0.00002   0.00000   0.00083   0.00040   1.86283
   A30        1.96818   0.00000   0.00002   0.00033   0.00026   1.96844
   A31        1.91781  -0.00001  -0.00002  -0.00062  -0.00044   1.91737
   A32        1.90993   0.00000   0.00001   0.00217   0.00115   1.91109
   A33        1.88818   0.00000  -0.00001  -0.00032  -0.00019   1.88799
   A34        1.92119  -0.00001   0.00000  -0.00005  -0.00005   1.92114
   A35        1.85506   0.00001   0.00000  -0.00168  -0.00082   1.85423
   A36        2.30887  -0.00011  -0.00002  -0.00047  -0.00039   2.30848
   A37        2.14027   0.00007   0.00004   0.00129   0.00085   2.14112
   A38        1.83404   0.00004  -0.00002  -0.00083  -0.00047   1.83357
   A39        1.90852  -0.00003   0.00003  -0.00003   0.00009   1.90861
   A40        2.25385   0.00003  -0.00003  -0.00294  -0.00157   2.25228
   A41        2.12022  -0.00001   0.00000   0.00225   0.00106   2.12128
   A42        1.90096  -0.00001   0.00000   0.00099   0.00050   1.90145
   A43        2.18613   0.00003   0.00000  -0.00042  -0.00021   2.18592
   A44        2.19560  -0.00002   0.00000  -0.00078  -0.00039   2.19521
   A45        1.91446  -0.00007   0.00000  -0.00114  -0.00058   1.91387
   A46        2.16739   0.00002   0.00001   0.00553   0.00278   2.17017
   A47        2.20134   0.00005  -0.00002  -0.00441  -0.00222   2.19911
   A48        1.86678   0.00007  -0.00002   0.00103   0.00046   1.86724
   A49        2.21044  -0.00002  -0.00009  -0.00145  -0.00109   2.20934
   A50        2.19807  -0.00005   0.00011  -0.00288  -0.00109   2.19698
   A51        1.94757   0.00000  -0.00001  -0.00060  -0.00029   1.94728
   A52        1.93432   0.00000  -0.00002  -0.00353  -0.00181   1.93251
   A53        1.92214   0.00000   0.00001  -0.00073  -0.00028   1.92185
   A54        1.88737  -0.00001   0.00001   0.00191   0.00087   1.88824
   A55        1.88243   0.00001   0.00001   0.00089   0.00049   1.88291
   A56        1.88812   0.00000   0.00001   0.00232   0.00115   1.88928
   A57        1.96361   0.00006   0.00000   0.00002   0.00027   1.96388
   A58        1.90839  -0.00001   0.00000  -0.00126  -0.00068   1.90771
   A59        1.91226  -0.00003   0.00000   0.00138   0.00057   1.91283
   A60        1.89559  -0.00003   0.00000  -0.00093  -0.00053   1.89506
   A61        1.92415  -0.00001   0.00000   0.00116   0.00051   1.92467
   A62        1.85663   0.00003   0.00000  -0.00045  -0.00019   1.85643
   A63        2.30361  -0.00003  -0.00002  -0.00130  -0.00060   2.30301
   A64        2.14918   0.00000   0.00005   0.00175   0.00089   2.15007
   A65        1.82709   0.00003  -0.00002  -0.00018  -0.00015   1.82694
   A66        1.91550  -0.00005   0.00003   0.00036   0.00028   1.91578
   A67        2.24481   0.00001  -0.00003  -0.00280  -0.00146   2.24335
   A68        2.12271   0.00004   0.00000   0.00240   0.00116   2.12387
   A69        1.90475  -0.00001   0.00002   0.00049   0.00028   1.90503
   A70        2.18875   0.00003  -0.00002   0.00021   0.00007   2.18882
   A71        2.18955  -0.00001   0.00000  -0.00056  -0.00029   2.18926
   A72        1.91393   0.00004  -0.00001  -0.00018  -0.00002   1.91391
   A73        2.17328  -0.00003   0.00001   0.00235   0.00114   2.17442
   A74        2.19585  -0.00002   0.00000  -0.00195  -0.00103   2.19482
   A75        1.86337  -0.00001  -0.00001  -0.00042  -0.00035   1.86302
   A76        2.19088   0.00004  -0.00001   0.00970   0.00486   2.19574
   A77        2.16038  -0.00003   0.00003  -0.02581  -0.01299   2.14739
   A78        2.00472  -0.00006   0.00006  -0.02797  -0.01423   1.99049
   A79        2.22482   0.00004   0.00007  -0.00230  -0.00169   2.22313
   A80        1.96720   0.00005  -0.00008  -0.01438  -0.00781   1.95939
   A81        1.04969   0.00002  -0.00001   0.04378   0.02192   1.07161
   A82        3.00699  -0.00017   0.00006   0.01439   0.00711   3.01410
   A83        1.88519  -0.00003   0.00002  -0.00208  -0.00102   1.88417
   A84        1.88132   0.00001   0.00000   0.00195   0.00098   1.88230
   A85        1.95259   0.00004  -0.00001  -0.00114  -0.00057   1.95201
   A86        1.87484   0.00002   0.00000   0.00156   0.00078   1.87562
   A87        1.94235   0.00000  -0.00004  -0.00062  -0.00035   1.94200
   A88        1.92466  -0.00004   0.00002   0.00046   0.00025   1.92492
   A89        1.91735   0.00005  -0.00004  -0.00469  -0.00239   1.91496
   A90        1.91429   0.00002  -0.00001   0.00464   0.00231   1.91660
   A91        1.99047  -0.00013   0.00005   0.00330   0.00171   1.99219
   A92        1.86656  -0.00002   0.00003   0.00036   0.00022   1.86677
   A93        1.87825   0.00002  -0.00002  -0.00061  -0.00033   1.87792
   A94        1.89257   0.00006   0.00000  -0.00325  -0.00163   1.89094
   A95        1.91759  -0.00001  -0.00002   0.00048   0.00022   1.91780
   A96        1.91240   0.00007  -0.00001  -0.00052  -0.00027   1.91213
   A97        1.91926  -0.00007   0.00003  -0.00169  -0.00081   1.91845
   A98        1.88826  -0.00001   0.00002  -0.00005   0.00000   1.88825
   A99        1.92614   0.00002   0.00000   0.00262   0.00130   1.92744
   A100       1.89980   0.00001  -0.00001  -0.00084  -0.00043   1.89937
   A101       2.07121  -0.00007   0.00004  -0.00377  -0.00186   2.06935
   A102       2.07377  -0.00017   0.00009   0.00565   0.00291   2.07668
   A103       2.13602   0.00024  -0.00012  -0.00197  -0.00110   2.13492
   A104       2.55847   0.00036   0.00019   0.01838   0.00940   2.56787
   A105       2.14761   0.00006  -0.00002  -0.00689  -0.00351   2.14411
   A106       2.07997  -0.00001   0.00001  -0.00343  -0.00175   2.07822
   A107       2.03054  -0.00005   0.00004   0.00300   0.00149   2.03203
   A108       1.73030  -0.00004  -0.00011   0.03963   0.02024   1.75054
   A109       1.87008   0.00002   0.00014  -0.00301  -0.00147   1.86862
   A110       1.80334  -0.00004   0.00000  -0.02022  -0.01039   1.79295
   A111       1.98913  -0.00010   0.00004  -0.05521  -0.02768   1.96145
   A112       1.88161   0.00004   0.00019   0.03673   0.01847   1.90009
   A113       2.13520   0.00009  -0.00023   0.01044   0.00515   2.14035
    D1       -0.95274  -0.00001   0.00003  -0.07060  -0.03527  -0.98800
    D2        1.15007   0.00000   0.00001  -0.07039  -0.03517   1.11490
    D3       -3.09238   0.00000   0.00002  -0.06892  -0.03444  -3.12682
    D4       -3.04803  -0.00001   0.00003  -0.07162  -0.03577  -3.08380
    D5       -0.94522   0.00000   0.00001  -0.07142  -0.03567  -0.98090
    D6        1.09551   0.00000   0.00002  -0.06994  -0.03494   1.06057
    D7        1.14414  -0.00001  -0.00002  -0.07844  -0.03927   1.10487
    D8       -3.03624  -0.00001  -0.00004  -0.07823  -0.03917  -3.07541
    D9       -0.99550   0.00000  -0.00003  -0.07676  -0.03844  -1.03394
   D10       -1.02238  -0.00001  -0.00003  -0.03129  -0.01566  -1.03804
   D11        1.07385  -0.00002  -0.00002  -0.03425  -0.01711   1.05673
   D12       -3.12700  -0.00001  -0.00003  -0.03127  -0.01564   3.14055
   D13        3.13747  -0.00001  -0.00002  -0.03075  -0.01540   3.12206
   D14       -1.04949  -0.00002  -0.00001  -0.03372  -0.01686  -1.06635
   D15        1.03285  -0.00001  -0.00002  -0.03074  -0.01538   1.01747
   D16        1.12529   0.00000  -0.00003  -0.03416  -0.01711   1.10818
   D17       -3.06167  -0.00001  -0.00002  -0.03712  -0.01856  -3.08023
   D18       -0.97933   0.00000  -0.00003  -0.03414  -0.01709  -0.99641
   D19       -1.31967   0.00000  -0.00008  -0.08980  -0.04493  -1.36459
   D20        1.78588  -0.00002  -0.00001  -0.09612  -0.04801   1.73787
   D21        2.84808  -0.00001  -0.00005  -0.08277  -0.04142   2.80665
   D22       -0.32956  -0.00003   0.00001  -0.08909  -0.04450  -0.37407
   D23        0.78777  -0.00001  -0.00007  -0.08996  -0.04504   0.74273
   D24       -2.38987  -0.00003  -0.00001  -0.09628  -0.04812  -2.43799
   D25        3.12207  -0.00003  -0.00001  -0.02692  -0.01347   3.10860
   D26        0.01683  -0.00001  -0.00007  -0.02026  -0.01021   0.00662
   D27        2.98982   0.00011  -0.00003   0.00843   0.00426   2.99408
   D28       -0.19029   0.00009   0.00004   0.00163   0.00094  -0.18935
   D29       -1.49545  -0.00008  -0.00004   0.00855   0.00433  -1.49112
   D30        1.06005  -0.00010  -0.00005  -0.00941  -0.00454   1.05551
   D31       -0.98674   0.00000   0.00001  -0.03777  -0.01877  -1.00552
   D32        1.12120   0.00000   0.00000  -0.03839  -0.01915   1.10205
   D33       -3.13134   0.00001  -0.00001  -0.03951  -0.01973   3.13212
   D34       -3.07694  -0.00001   0.00002  -0.03444  -0.01723  -3.09417
   D35       -0.96899  -0.00001   0.00001  -0.03507  -0.01761  -0.98660
   D36        1.06165   0.00000   0.00000  -0.03618  -0.01819   1.04346
   D37        1.13386  -0.00002   0.00001  -0.03769  -0.01878   1.11507
   D38       -3.04138  -0.00002  -0.00001  -0.03831  -0.01916  -3.06054
   D39       -1.01073  -0.00001  -0.00001  -0.03943  -0.01974  -1.03048
   D40        2.37078  -0.00002  -0.00015  -0.03570  -0.01815   2.35263
   D41       -0.76685  -0.00002  -0.00012  -0.03153  -0.01601  -0.78286
   D42        0.24599  -0.00001  -0.00013  -0.03491  -0.01764   0.22836
   D43       -2.89164  -0.00002  -0.00010  -0.03074  -0.01550  -2.90714
   D44       -1.77411  -0.00003  -0.00013  -0.03270  -0.01652  -1.79063
   D45        1.37144  -0.00003  -0.00010  -0.02853  -0.01438   1.35706
   D46        3.14045   0.00000   0.00003   0.01074   0.00551  -3.13723
   D47       -0.03844   0.00001   0.00000  -0.01152  -0.00577  -0.04422
   D48       -0.00459   0.00000   0.00001   0.00710   0.00364  -0.00095
   D49        3.09970   0.00002  -0.00002  -0.01516  -0.00764   3.09206
   D50        3.13939  -0.00002  -0.00004  -0.01138  -0.00579   3.13360
   D51        0.03004   0.00000   0.00000  -0.00476  -0.00241   0.02763
   D52        0.00083  -0.00002  -0.00002  -0.00819  -0.00415  -0.00332
   D53       -3.10852  -0.00001   0.00002  -0.00157  -0.00077  -3.10928
   D54        0.00675   0.00003   0.00000  -0.00348  -0.00183   0.00492
   D55       -3.00582   0.00004  -0.00002   0.02349   0.01150  -2.99431
   D56       -3.10091   0.00001   0.00003   0.01689   0.00851  -3.09240
   D57        0.16970   0.00002   0.00001   0.04386   0.02185   0.19155
   D58        0.00342   0.00004   0.00002   0.00635   0.00318   0.00660
   D59       -3.13645   0.00001   0.00004   0.01894   0.00957  -3.12688
   D60        3.11255   0.00002  -0.00001  -0.00031  -0.00023   3.11232
   D61       -0.02733   0.00000   0.00000   0.01228   0.00617  -0.02116
   D62       -0.00618  -0.00004  -0.00002  -0.00180  -0.00084  -0.00702
   D63        3.00756  -0.00005  -0.00001  -0.02839  -0.01406   2.99350
   D64        3.13365  -0.00001  -0.00003  -0.01468  -0.00736   3.12629
   D65       -0.13579  -0.00002  -0.00002  -0.04127  -0.02058  -0.15637
   D66        2.08363  -0.00006   0.00001  -0.21978  -0.10977   1.97386
   D67        0.01190   0.00005  -0.00003  -0.17519  -0.08755  -0.07564
   D68       -2.26431  -0.00004   0.00017  -0.17366  -0.08660  -2.35091
   D69       -0.90537  -0.00006  -0.00001  -0.18818  -0.09411  -0.99948
   D70       -2.97709   0.00006  -0.00005  -0.14359  -0.07189  -3.04898
   D71        1.02988  -0.00003   0.00015  -0.14205  -0.07094   0.95894
   D72       -1.05611   0.00000   0.00001  -0.01108  -0.00544  -1.06154
   D73        3.11931   0.00001   0.00001  -0.00904  -0.00447   3.11483
   D74        1.09082   0.00000   0.00001  -0.00857  -0.00418   1.08664
   D75        1.04839  -0.00001   0.00000  -0.01148  -0.00577   1.04263
   D76       -1.05938   0.00000   0.00000  -0.00944  -0.00480  -1.06418
   D77       -3.08787  -0.00001   0.00000  -0.00897  -0.00451  -3.09238
   D78        3.13704  -0.00001   0.00000  -0.01132  -0.00567   3.13136
   D79        1.02927   0.00000   0.00000  -0.00928  -0.00471   1.02456
   D80       -0.99922   0.00000   0.00000  -0.00881  -0.00441  -1.00364
   D81       -1.66745  -0.00001  -0.00001   0.00104   0.00044  -1.66702
   D82        1.37281  -0.00001   0.00001   0.00523   0.00260   1.37541
   D83        0.44764  -0.00001   0.00000  -0.00118  -0.00061   0.44703
   D84       -2.79528  -0.00001   0.00001   0.00302   0.00155  -2.79373
   D85        2.47548   0.00000   0.00000  -0.00160  -0.00086   2.47462
   D86       -0.76744   0.00000   0.00001   0.00259   0.00130  -0.76614
   D87        3.03909  -0.00002   0.00004   0.00747   0.00393   3.04302
   D88       -0.12198   0.00003   0.00003   0.00492   0.00253  -0.11945
   D89       -0.01483  -0.00002   0.00002   0.00374   0.00201  -0.01282
   D90        3.10729   0.00003   0.00001   0.00119   0.00061   3.10790
   D91       -3.05500   0.00001  -0.00003  -0.00494  -0.00263  -3.05763
   D92        0.10324  -0.00001   0.00002  -0.01400  -0.00701   0.09623
   D93        0.00879   0.00001  -0.00002  -0.00181  -0.00101   0.00778
   D94       -3.11616  -0.00001   0.00004  -0.01088  -0.00539  -3.12155
   D95        0.01562   0.00003  -0.00002  -0.00436  -0.00231   0.01331
   D96       -2.74581   0.00004  -0.00004   0.04575   0.02276  -2.72305
   D97       -3.10811  -0.00002  -0.00001  -0.00195  -0.00098  -3.10909
   D98        0.41365  -0.00001  -0.00003   0.04816   0.02409   0.43774
   D99        0.00066   0.00001   0.00000  -0.00086  -0.00041   0.00026
   D100       3.12605  -0.00002  -0.00002   0.01266   0.00645   3.13250
   D101       3.12560   0.00003  -0.00005   0.00822   0.00399   3.12958
   D102      -0.03220   0.00001  -0.00007   0.02174   0.01084  -0.02136
   D103      -0.00980  -0.00002   0.00001   0.00315   0.00164  -0.00816
   D104       2.75996  -0.00002   0.00002  -0.03632  -0.01782   2.74214
   D105      -3.13493   0.00000   0.00003  -0.01064  -0.00534  -3.14027
   D106      -0.36517   0.00001   0.00004  -0.05011  -0.02479  -0.38997
   D107       1.19006  -0.00003  -0.00007  -0.04533  -0.02242   1.16763
   D108      -3.11264  -0.00007   0.00004  -0.04716  -0.02346  -3.13610
   D109      -0.68212   0.00001  -0.00007  -0.04857  -0.02442  -0.70654
   D110      -1.50984  -0.00003  -0.00008   0.00587   0.00302  -1.50682
   D111       0.47065  -0.00006   0.00003   0.00403   0.00198   0.47263
   D112       2.90117   0.00002  -0.00008   0.00262   0.00102   2.90219
   D113      -0.81595   0.00004   0.00000   0.01777   0.00876  -0.80719
   D114       1.85526   0.00015   0.00012  -0.10149  -0.05059   1.80467
   D115       2.93317   0.00002   0.00006  -0.04199  -0.02069   2.91248
   D116       0.19214  -0.00008  -0.00008   0.05552   0.02755   0.21970
   D117       2.88127  -0.00005  -0.00005   0.14278   0.07168   2.95295
   D118       0.98571   0.00003  -0.00001   0.12345   0.06155   1.04726
   D119      -1.32957  -0.00002  -0.00010   0.11960   0.05967  -1.26990
   D120      -0.72239   0.00004   0.00009   0.02251   0.01173  -0.71066
   D121      -2.61794   0.00012   0.00013   0.00319   0.00160  -2.61634
   D122       1.34996   0.00006   0.00005  -0.00066  -0.00028   1.34969
   D123       3.06739   0.00002   0.00002   0.01841   0.00923   3.07662
   D124       1.02053   0.00000   0.00001   0.01800   0.00902   1.02955
   D125      -1.10577   0.00000  -0.00001   0.01644   0.00822  -1.09756
   D126      -1.10507   0.00002   0.00002   0.01452   0.00728  -1.09779
   D127       3.13126   0.00000   0.00001   0.01411   0.00707   3.13833
   D128       1.00495  -0.00001  -0.00001   0.01255   0.00626   1.01122
   D129       0.97377   0.00001   0.00001   0.01638   0.00820   0.98197
   D130      -1.07309  -0.00001   0.00000   0.01597   0.00799  -1.06510
   D131       3.08379  -0.00001  -0.00002   0.01441   0.00719   3.09097
   D132      -1.14181   0.00002   0.00004  -0.00380  -0.00187  -1.14368
   D133       3.06905   0.00000   0.00003  -0.00371  -0.00182   3.06723
   D134       0.98156  -0.00001   0.00004  -0.00132  -0.00063   0.98093
   D135       0.98984   0.00002   0.00000  -0.00807  -0.00404   0.98580
   D136      -1.08248   0.00000  -0.00001  -0.00798  -0.00400  -1.08648
   D137       3.11321  -0.00001   0.00000  -0.00559  -0.00280   3.11041
   D138       3.00314   0.00004   0.00002  -0.00962  -0.00479   2.99835
   D139       0.93082   0.00002   0.00002  -0.00953  -0.00475   0.92607
   D140      -1.15668   0.00001   0.00002  -0.00714  -0.00355  -1.16023
   D141       1.22808   0.00008   0.00003  -0.04281  -0.02138   1.20669
   D142      -1.84416   0.00008   0.00002  -0.04123  -0.02060  -1.86476
   D143      -2.93685   0.00003   0.00002  -0.04162  -0.02079  -2.95764
   D144       0.27410   0.00003   0.00001  -0.04004  -0.02001   0.25409
   D145      -0.86708   0.00003   0.00003  -0.04064  -0.02029  -0.88737
   D146       2.34387   0.00003   0.00002  -0.03906  -0.01951   2.32436
   D147      -2.91188   0.00012   0.00001  -0.03263  -0.01631  -2.92819
   D148       0.15776   0.00009   0.00003  -0.03396  -0.01695   0.14080
   D149       2.83100  -0.00001   0.00009  -0.02387  -0.01184   2.81916
   D150      -0.06299   0.00002  -0.00007   0.01122   0.00554  -0.05745
   D151      -0.23853   0.00001   0.00007  -0.02217  -0.01101  -0.24954
   D152      -3.13252   0.00003  -0.00009   0.01293   0.00637  -3.12615
   D153       1.72532   0.00000  -0.00014  -0.00443  -0.00261   1.72271
   D154      -2.73696  -0.00004  -0.00021   0.04323   0.02159  -2.71537
   D155      -0.37898  -0.00005  -0.00017   0.01055   0.00514  -0.37383
         Item               Value     Threshold  Converged?
 Maximum Force            0.000352     0.000450     YES
 RMS     Force            0.000052     0.000300     YES
 Maximum Displacement     0.415252     0.001800     NO 
 RMS     Displacement     0.078657     0.001200     NO 
 Predicted change in Energy=-1.142440D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.156657    0.746685    0.964441
      2          6           0       -4.476094    1.514074   -0.338178
      3          6           0       -4.602565    0.606891   -1.598164
      4          6           0       -3.326982   -0.170038   -1.872266
      5          8           0       -2.342487    0.516863   -2.453635
      6          8           0       -3.202182   -1.384280   -1.524870
      7          6           0       -1.315854    5.020903    1.758633
      8          6           0       -0.666366    4.567833    0.431658
      9          6           0       -0.220671    3.134371    0.462133
     10          6           0       -0.356367    2.097569   -0.445245
     11          7           0        0.473432    2.579315    1.549013
     12          6           0        0.729866    1.262368    1.286087
     13          7           0        0.242503    0.939978    0.077746
     14          6           0        6.025901    1.255386    1.195060
     15          6           0        5.964340   -0.187569    0.616294
     16          6           0        4.732621   -0.423463   -0.212452
     17          6           0        3.499894   -0.976084    0.096570
     18          7           0        4.600251    0.023191   -1.536893
     19          6           0        3.333386   -0.250384   -1.978709
     20          7           0        2.635400   -0.853826   -1.003456
     21          1           0       -4.909483   -0.026618    1.160504
     22          1           0       -4.138479    1.431136    1.822919
     23          1           0       -3.178963    0.256633    0.896268
     24          1           0       -5.426761    2.052026   -0.223347
     25          1           0       -3.701526    2.271631   -0.521055
     26          1           0       -5.414489   -0.114035   -1.454695
     27          1           0       -4.829635    1.232341   -2.468860
     28          1           0       -2.176269    4.391871    2.015899
     29          1           0       -1.668539    6.055588    1.675011
     30          1           0       -0.607107    4.995141    2.597761
     31          1           0       -1.379608    4.686443   -0.391250
     32          1           0        0.185394    5.223104    0.197316
     33          1           0       -0.865202    2.089141   -1.396090
     34          1           0        0.712921    3.070024    2.400982
     35          1           0        1.240226    0.595828    1.961600
     36          1           0        6.045570    2.008955    0.398294
     37          1           0        5.157206    1.454765    1.833213
     38          1           0        6.931702    1.380792    1.799372
     39          1           0        5.973891   -0.909240    1.440748
     40          1           0        6.866861   -0.384915    0.021662
     41          1           0        3.189906   -1.458344    1.009636
     42          1           0        5.329463    0.466652   -2.082359
     43          1           0        2.961196   -0.004913   -2.960607
     44          8           0       -0.241780   -0.662579   -2.673549
     45          1           0       -0.142415   -1.261607   -3.432804
     46          1           0       -1.371191   -0.058329   -2.629369
     47          6           0       -2.338429   -1.747716    3.189130
     48          1           0       -2.402152   -1.169954    2.262298
     49          1           0       -3.215048   -2.406779    3.238030
     50          1           0       -2.407500   -1.045325    4.028474
     51          6           0       -1.023039   -2.556614    3.273621
     52          1           0       -0.964933   -3.068772    4.242269
     53          1           0       -0.162870   -1.875437    3.219220
     54          6           0       -0.865385   -3.636173    2.159311
     55          1           0       -1.629906   -4.412920    2.281682
     56          1           0        0.119472   -4.109265    2.243618
     57          6           0       -0.982106   -2.988828    0.792315
     58          8           0       -0.036840   -2.200351    0.399329
     59          7           0       -2.092063   -3.188245    0.073477
     60          1           0       -2.367813   -2.574810   -0.722513
     61          1           0       -2.808386   -3.807137    0.435112
     62         30           0        0.563038   -0.841635   -0.922593
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1719359      0.1092295      0.0931355
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2968.6397550380 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19745 LenP2D=   74345.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999969   -0.006337    0.003979    0.002450 Ang=  -0.90 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48708626     A.U. after   11 cycles
            NFock= 11  Conv=0.82D-08     -V/T= 1.9696
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19745 LenP2D=   74345.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000012298    0.000141895   -0.000099938
      3        6           0.000059990   -0.000053113    0.000075057
      4        6          -0.000682720   -0.000309528    0.000143509
      5        8          -0.000241243    0.000399374    0.000112740
      6        8           0.000231635    0.000560520   -0.000454330
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000101441    0.000111766   -0.000310417
      9        6           0.000298243   -0.000041640   -0.000130901
     10        6          -0.000549583    0.000238493    0.000070518
     11        7          -0.000254043    0.000450513    0.000446781
     12        6           0.000257501   -0.000755652   -0.000148769
     13        7           0.000348170    0.000268161    0.000210155
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000092137    0.000207106    0.000226654
     16        6          -0.000081135    0.000078683   -0.000074346
     17        6          -0.000018986   -0.000406805    0.000024371
     18        7           0.000175234    0.000072912   -0.000087669
     19        6           0.000130355   -0.000476118   -0.000242033
     20        7          -0.000122517    0.000883049    0.000419149
     21        1          -0.000171823   -0.000363775    0.000236431
     22        1          -0.000054523   -0.000150523   -0.000085708
     23        1           0.000203383   -0.000096377    0.000167475
     24        1          -0.000016151    0.000072808   -0.000004235
     25        1           0.000037850    0.000019348   -0.000194101
     26        1           0.000037017   -0.000011815   -0.000047124
     27        1           0.000024034    0.000026447   -0.000007729
     28        1           0.000063960   -0.000092679    0.000100288
     29        1           0.000163186   -0.000405796   -0.000010031
     30        1           0.000203533   -0.000039387    0.000238023
     31        1          -0.000031375   -0.000043395    0.000027178
     32        1           0.000038741    0.000028265    0.000186080
     33        1           0.000032347   -0.000100224   -0.000127619
     34        1          -0.000043167   -0.000031923    0.000059072
     35        1           0.000138797    0.000204912    0.000099964
     36        1          -0.000003202    0.000241858   -0.000197110
     37        1          -0.000116460    0.000196381    0.000119940
     38        1          -0.000088885    0.000027268   -0.000054161
     39        1          -0.000037767   -0.000003828    0.000014672
     40        1           0.000025953    0.000043774   -0.000062474
     41        1          -0.000104017    0.000148058    0.000078395
     42        1           0.000044842   -0.000107903   -0.000053073
     43        1          -0.000094784    0.000308503    0.000070926
     44        8           0.000254801   -0.000783529    0.000376117
     45        1           0.000555719   -0.000130413   -0.000153075
     46        1          -0.000318291    0.000408197   -0.000407596
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000008065    0.000061129    0.000080433
     49        1          -0.000319765   -0.000209587    0.000040360
     50        1          -0.000015391    0.000079672    0.000148219
     51        6          -0.000109880   -0.000010350    0.000233147
     52        1           0.000193027   -0.000111048    0.000276654
     53        1          -0.000202496    0.000148893    0.000043774
     54        6          -0.000069304    0.000163876   -0.000323461
     55        1          -0.000038219   -0.000056293   -0.000152512
     56        1          -0.000039630    0.000009486    0.000061626
     57        6           0.000397664    0.000434780    0.000330756
     58        8           0.000346303   -0.000722401    0.000073063
     59        7          -0.000844562    0.000234466    0.000342074
     60        1           0.000341577   -0.000219100   -0.000026106
     61        1           0.000068434   -0.000122645   -0.000129880
     62       30          -0.000413254   -0.000784773   -0.000788267
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000883049 RMS     0.000253913

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001085063 RMS     0.000187991
 Search for a local minimum.
 Step number 106 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   94   95   99  100  101
                                                    103  104  102  105  106
 DE=  1.14D-04 DEPred=-1.14D-05 R=-9.98D+00
 Trust test=-9.98D+00 RLast= 3.34D-01 DXMaxT set to 9.98D-02
 ITU= -1  0  0 -1  1  1  1  1 -1 -1 -1  0  1  1  0  0  0  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0  0 -1  0  0  0  0  0  0
 ITU= -1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1  1
     Eigenvalues ---    0.00003   0.00047   0.00148   0.00200   0.00224
     Eigenvalues ---    0.00242   0.00259   0.00279   0.00313   0.00369
     Eigenvalues ---    0.00431   0.00617   0.00742   0.00993   0.01092
     Eigenvalues ---    0.01256   0.01508   0.01592   0.01811   0.01947
     Eigenvalues ---    0.02038   0.02233   0.02293   0.02352   0.02400
     Eigenvalues ---    0.02571   0.02671   0.02799   0.02889   0.03029
     Eigenvalues ---    0.03297   0.03350   0.03712   0.03789   0.03897
     Eigenvalues ---    0.03973   0.04047   0.04203   0.04392   0.04531
     Eigenvalues ---    0.04638   0.04693   0.04777   0.05064   0.05221
     Eigenvalues ---    0.05281   0.05338   0.05389   0.05447   0.05473
     Eigenvalues ---    0.05510   0.05532   0.05577   0.05610   0.05637
     Eigenvalues ---    0.05704   0.05984   0.06428   0.07564   0.08320
     Eigenvalues ---    0.08620   0.08689   0.08889   0.09068   0.09391
     Eigenvalues ---    0.09506   0.09717   0.11219   0.11641   0.12397
     Eigenvalues ---    0.12424   0.12823   0.12909   0.13176   0.13430
     Eigenvalues ---    0.13586   0.13740   0.14894   0.15187   0.15506
     Eigenvalues ---    0.15742   0.15865   0.15937   0.15959   0.15981
     Eigenvalues ---    0.15994   0.16005   0.16023   0.16037   0.16045
     Eigenvalues ---    0.16055   0.16084   0.16098   0.16186   0.16278
     Eigenvalues ---    0.16589   0.16696   0.16821   0.17636   0.19054
     Eigenvalues ---    0.19540   0.20525   0.20793   0.21545   0.22536
     Eigenvalues ---    0.22734   0.22929   0.23021   0.23477   0.23939
     Eigenvalues ---    0.24358   0.24770   0.25345   0.26354   0.27457
     Eigenvalues ---    0.27594   0.28462   0.29020   0.29482   0.29704
     Eigenvalues ---    0.30103   0.30994   0.32407   0.32732   0.33487
     Eigenvalues ---    0.34422   0.35762   0.36678   0.36919   0.36924
     Eigenvalues ---    0.37032   0.37115   0.37146   0.37192   0.37202
     Eigenvalues ---    0.37211   0.37220   0.37228   0.37236   0.37237
     Eigenvalues ---    0.37243   0.37249   0.37251   0.37267   0.37275
     Eigenvalues ---    0.37278   0.37300   0.37348   0.37488   0.37643
     Eigenvalues ---    0.37779   0.37989   0.38293   0.39815   0.41931
     Eigenvalues ---    0.43423   0.43881   0.46785   0.47126   0.47704
     Eigenvalues ---    0.47740   0.48283   0.48841   0.50054   0.50936
     Eigenvalues ---    0.55700   0.56881   0.59637   0.60009   0.60392
     Eigenvalues ---    0.61940   0.67484   0.75772   1.820211000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   2.83D-05 Eigenvector:
                          D66       D68       D69       D67       D71
   1                    0.33719   0.32361   0.30362   0.29191   0.29004
                          D70       D44       D40       D42       D20
   1                    0.25834  -0.15840  -0.15748  -0.15326   0.14291
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   106  105
 RFO step:  Lambda=-3.12979693D-05.
 DidBck=T Rises=F RFO-DIIS coefs:    0.05751    0.94249
 Iteration  1 RMS(Cart)=  0.08293152 RMS(Int)=  0.00276860
 Iteration  2 RMS(Cart)=  0.00452700 RMS(Int)=  0.00003177
 Iteration  3 RMS(Cart)=  0.00003343 RMS(Int)=  0.00003130
 Iteration  4 RMS(Cart)=  0.00000081 RMS(Int)=  0.00003130
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438  -0.00007   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105  -0.00039   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734  -0.00013   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383   0.00055   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117  -0.00060   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691   0.00029   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00017   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00064   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560  -0.00004   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908  -0.00053   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324  -0.00002   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00063   0.00000   0.00000   0.00000   6.28752
    R1        2.92007   0.00050   0.00078   0.00022   0.00103   2.92109
    R2        2.07284   0.00040   0.00095  -0.00007   0.00088   2.07371
    R3        2.07508  -0.00016  -0.00042  -0.00012  -0.00056   2.07452
    R4        2.07068   0.00023   0.00158   0.00011   0.00170   2.07238
    R5        2.94369   0.00013  -0.00077  -0.00019  -0.00094   2.94276
    R6        2.07556   0.00005   0.00008   0.00000   0.00007   2.07563
    R7        2.07637   0.00006  -0.00019   0.00007  -0.00012   2.07625
    R8        2.86956  -0.00015  -0.00073   0.00022  -0.00050   2.86906
    R9        2.06969  -0.00003  -0.00021  -0.00013  -0.00033   2.06936
   R10        2.07083   0.00002   0.00053   0.00017   0.00069   2.07153
   R11        2.52054   0.00007   0.00534  -0.00095   0.00440   2.52494
   R12        2.39827  -0.00049  -0.00314   0.00031  -0.00282   2.39545
   R13        2.15888   0.00058  -0.01473   0.00118  -0.01355   2.14533
   R14        6.81807   0.00009   0.03783  -0.00077   0.03707   6.85514
   R15        2.92021   0.00011   0.00054   0.00023   0.00080   2.92101
   R16        2.07197   0.00001  -0.00012   0.00013   0.00001   2.07198
   R17        2.07177  -0.00043  -0.00098  -0.00014  -0.00117   2.07060
   R18        2.07622   0.00031   0.00066   0.00015   0.00085   2.07707
   R19        2.83735   0.00016   0.00045  -0.00003   0.00047   2.83782
   R20        2.07006  -0.00001  -0.00014   0.00000  -0.00014   2.06992
   R21        2.07852   0.00002  -0.00007  -0.00003  -0.00010   2.07842
   R22        2.61623   0.00010   0.00007   0.00019   0.00023   2.61647
   R23        2.65315   0.00023   0.00031  -0.00029   0.00005   2.65320
   R24        2.65383   0.00024   0.00155  -0.00013   0.00143   2.65525
   R25        2.03801   0.00011   0.00093   0.00016   0.00109   2.03909
   R26        2.58364   0.00055   0.00095   0.00027   0.00128   2.58492
   R27        1.91227   0.00003   0.00000   0.00004   0.00004   1.91231
   R28        2.53642   0.00020  -0.00003   0.00008   0.00006   2.53648
   R29        2.03623   0.00000  -0.00037  -0.00005  -0.00042   2.03581
   R30        3.90838   0.00049   0.01137  -0.00026   0.01114   3.91953
   R31        2.94026  -0.00020  -0.00082   0.00041  -0.00046   2.93980
   R32        2.07275   0.00030   0.00076  -0.00002   0.00077   2.07352
   R33        2.07149   0.00020   0.00051   0.00017   0.00070   2.07219
   R34        2.07129  -0.00010  -0.00008  -0.00016  -0.00027   2.07103
   R35        2.84063   0.00010   0.00053   0.00001   0.00057   2.84120
   R36        2.07063   0.00002   0.00001  -0.00003  -0.00002   2.07061
   R37        2.07619   0.00004   0.00012  -0.00010   0.00001   2.07620
   R38        2.61882   0.00015   0.00024   0.00021   0.00045   2.61927
   R39        2.65314   0.00009   0.00024  -0.00044  -0.00020   2.65294
   R40        2.65394   0.00002   0.00012  -0.00005   0.00008   2.65402
   R41        2.03736   0.00005   0.00024   0.00001   0.00025   2.03761
   R42        2.58761   0.00005   0.00056   0.00010   0.00068   2.58829
   R43        1.91408   0.00002   0.00006   0.00001   0.00007   1.91415
   R44        2.53705   0.00015  -0.00050   0.00003  -0.00047   2.53659
   R45        2.03784   0.00001   0.00006  -0.00003   0.00003   2.03787
   R46        3.91924  -0.00004   0.00428  -0.00105   0.00327   3.92251
   R47        1.83720   0.00023   0.00020  -0.00036  -0.00017   1.83703
   R48        2.42198   0.00109   0.03062  -0.00089   0.02974   2.45172
   R49        3.65731   0.00022  -0.00688  -0.00047  -0.00736   3.64995
   R50        2.06741  -0.00004  -0.00006  -0.00002  -0.00010   2.06731
   R51        2.07458   0.00038   0.00094   0.00015   0.00110   2.07569
   R52        2.07235   0.00016   0.00029   0.00019   0.00050   2.07285
   R53        2.92249  -0.00013  -0.00091   0.00021  -0.00075   2.92174
   R54        2.07351   0.00028   0.00047   0.00004   0.00051   2.07402
   R55        2.07599  -0.00008  -0.00039   0.00024  -0.00015   2.07584
   R56        2.94700   0.00010   0.00053  -0.00009   0.00042   2.94742
   R57        2.07251   0.00006  -0.00001   0.00013   0.00012   2.07262
   R58        2.07084  -0.00003  -0.00034   0.00010  -0.00024   2.07060
   R59        2.86676  -0.00024  -0.00097  -0.00021  -0.00119   2.86557
   R60        2.44182  -0.00009  -0.00008  -0.00030  -0.00039   2.44143
   R61        2.52722   0.00023   0.00096   0.00026   0.00122   2.52845
   R62        3.75739   0.00032   0.00468   0.00019   0.00486   3.76225
   R63        1.96925  -0.00015  -0.00255   0.00001  -0.00254   1.96672
   R64        1.91500  -0.00002  -0.00027  -0.00006  -0.00032   1.91468
    A1        1.93790   0.00031   0.00238  -0.00037   0.00201   1.93990
    A2        1.93149  -0.00002  -0.00083   0.00025  -0.00057   1.93092
    A3        1.93275   0.00013   0.00164   0.00018   0.00181   1.93456
    A4        1.88709  -0.00015  -0.00119   0.00004  -0.00113   1.88597
    A5        1.88410  -0.00019   0.00088  -0.00001   0.00087   1.88497
    A6        1.88876  -0.00009  -0.00306  -0.00010  -0.00316   1.88560
    A7        1.99262   0.00031   0.00201  -0.00049   0.00156   1.99418
    A8        1.91138  -0.00004  -0.00028   0.00003  -0.00028   1.91110
    A9        1.91450  -0.00001   0.00039   0.00024   0.00063   1.91513
   A10        1.87500  -0.00010  -0.00097   0.00022  -0.00076   1.87424
   A11        1.90089  -0.00019  -0.00072  -0.00005  -0.00079   1.90010
   A12        1.86489   0.00003  -0.00062   0.00009  -0.00053   1.86437
   A13        1.95602   0.00003   0.00409   0.00092   0.00506   1.96108
   A14        1.91513   0.00010   0.00162   0.00039   0.00199   1.91713
   A15        1.90404  -0.00009  -0.00124  -0.00034  -0.00158   1.90245
   A16        1.88556  -0.00010  -0.00190  -0.00058  -0.00249   1.88307
   A17        1.89933   0.00004  -0.00141  -0.00030  -0.00173   1.89760
   A18        1.90303   0.00000  -0.00132  -0.00010  -0.00142   1.90161
   A19        2.02107   0.00027  -0.00158   0.00069  -0.00087   2.02020
   A20        2.12083   0.00002   0.00378  -0.00066   0.00313   2.12395
   A21        2.14059  -0.00029  -0.00210  -0.00003  -0.00216   2.13843
   A22        2.02117  -0.00022  -0.00292   0.00065  -0.00231   2.01886
   A23        1.47677   0.00069   0.00332   0.00014   0.00346   1.48023
   A24        1.94239   0.00005   0.00044  -0.00029   0.00014   1.94254
   A25        1.92454  -0.00011  -0.00045   0.00017  -0.00026   1.92429
   A26        1.95826  -0.00008  -0.00108   0.00019  -0.00091   1.95735
   A27        1.88272   0.00009   0.00117   0.00022   0.00142   1.88414
   A28        1.88974  -0.00003   0.00035  -0.00063  -0.00030   1.88944
   A29        1.86283   0.00008  -0.00037   0.00035  -0.00001   1.86282
   A30        1.96844   0.00011  -0.00025  -0.00020  -0.00034   1.96810
   A31        1.91737  -0.00004   0.00041  -0.00008   0.00028   1.91765
   A32        1.91109  -0.00012  -0.00109  -0.00005  -0.00115   1.90994
   A33        1.88799  -0.00007   0.00018  -0.00016   0.00000   1.88798
   A34        1.92114   0.00002   0.00005   0.00013   0.00015   1.92129
   A35        1.85423   0.00009   0.00078   0.00039   0.00118   1.85541
   A36        2.30848  -0.00019   0.00036  -0.00040  -0.00011   2.30837
   A37        2.14112   0.00012  -0.00080   0.00032  -0.00038   2.14074
   A38        1.83357   0.00007   0.00044   0.00008   0.00049   1.83407
   A39        1.90861   0.00006  -0.00009  -0.00014  -0.00018   1.90843
   A40        2.25228   0.00008   0.00148   0.00057   0.00202   2.25430
   A41        2.12128  -0.00014  -0.00100  -0.00035  -0.00138   2.11990
   A42        1.90145  -0.00009  -0.00047   0.00010  -0.00036   1.90109
   A43        2.18592   0.00009   0.00020   0.00035   0.00054   2.18646
   A44        2.19521   0.00001   0.00037  -0.00042  -0.00005   2.19516
   A45        1.91387  -0.00004   0.00055  -0.00026   0.00028   1.91415
   A46        2.17017  -0.00022  -0.00262  -0.00010  -0.00271   2.16746
   A47        2.19911   0.00025   0.00210   0.00037   0.00247   2.20158
   A48        1.86724   0.00001  -0.00043   0.00022  -0.00023   1.86701
   A49        2.20934   0.00004   0.00103  -0.00006   0.00081   2.21015
   A50        2.19698  -0.00004   0.00102   0.00011   0.00129   2.19828
   A51        1.94728   0.00003   0.00027  -0.00017   0.00010   1.94738
   A52        1.93251   0.00020   0.00171  -0.00021   0.00150   1.93400
   A53        1.92185   0.00001   0.00027  -0.00005   0.00025   1.92210
   A54        1.88824  -0.00013  -0.00082   0.00017  -0.00068   1.88755
   A55        1.88291  -0.00003  -0.00046   0.00034  -0.00012   1.88279
   A56        1.88928  -0.00010  -0.00108  -0.00006  -0.00114   1.88814
   A57        1.96388   0.00000  -0.00025  -0.00030  -0.00046   1.96342
   A58        1.90771   0.00002   0.00064  -0.00012   0.00049   1.90820
   A59        1.91283  -0.00004  -0.00054  -0.00011  -0.00068   1.91215
   A60        1.89506   0.00000   0.00050  -0.00008   0.00040   1.89546
   A61        1.92467  -0.00002  -0.00048   0.00016  -0.00035   1.92432
   A62        1.85643   0.00003   0.00018   0.00050   0.00069   1.85713
   A63        2.30301   0.00002   0.00057  -0.00103  -0.00047   2.30254
   A64        2.15007  -0.00011  -0.00084   0.00091   0.00009   2.15017
   A65        1.82694   0.00009   0.00015   0.00009   0.00022   1.82716
   A66        1.91578  -0.00007  -0.00026  -0.00008  -0.00032   1.91546
   A67        2.24335   0.00007   0.00138  -0.00016   0.00121   2.24456
   A68        2.12387   0.00001  -0.00109   0.00026  -0.00084   2.12302
   A69        1.90503  -0.00008  -0.00026   0.00001  -0.00024   1.90479
   A70        2.18882   0.00005  -0.00007   0.00028   0.00022   2.18903
   A71        2.18926   0.00003   0.00027  -0.00026   0.00001   2.18927
   A72        1.91391   0.00004   0.00002   0.00001   0.00003   1.91394
   A73        2.17442  -0.00002  -0.00107  -0.00016  -0.00123   2.17319
   A74        2.19482  -0.00002   0.00097   0.00015   0.00112   2.19593
   A75        1.86302   0.00003   0.00033  -0.00004   0.00027   1.86329
   A76        2.19574  -0.00004  -0.00458  -0.00198  -0.00653   2.18921
   A77        2.14739   0.00006   0.01224   0.00158   0.01386   2.16125
   A78        1.99049   0.00006   0.01341  -0.00038   0.01301   2.00350
   A79        2.22313  -0.00018   0.00159   0.00047   0.00203   2.22516
   A80        1.95939   0.00027   0.00737   0.00164   0.00892   1.96830
   A81        1.07161  -0.00017  -0.02066   0.00192  -0.01874   1.05287
   A82        3.01410  -0.00033  -0.00670  -0.00189  -0.00862   3.00548
   A83        1.88417   0.00002   0.00096  -0.00022   0.00074   1.88491
   A84        1.88230  -0.00002  -0.00092   0.00028  -0.00065   1.88165
   A85        1.95201   0.00007   0.00054   0.00039   0.00095   1.95296
   A86        1.87562   0.00000  -0.00074   0.00028  -0.00048   1.87514
   A87        1.94200   0.00000   0.00033  -0.00044  -0.00010   1.94189
   A88        1.92492  -0.00007  -0.00024  -0.00027  -0.00051   1.92441
   A89        1.91496   0.00033   0.00225  -0.00023   0.00205   1.91701
   A90        1.91660  -0.00009  -0.00217  -0.00032  -0.00249   1.91411
   A91        1.99219  -0.00053  -0.00161   0.00006  -0.00158   1.99060
   A92        1.86677  -0.00012  -0.00020   0.00033   0.00012   1.86689
   A93        1.87792   0.00008   0.00031  -0.00023   0.00009   1.87801
   A94        1.89094   0.00035   0.00154   0.00041   0.00196   1.89290
   A95        1.91780   0.00001  -0.00021  -0.00016  -0.00035   1.91746
   A96        1.91213   0.00001   0.00026   0.00016   0.00042   1.91255
   A97        1.91845   0.00008   0.00076   0.00072   0.00145   1.91990
   A98        1.88825   0.00001   0.00000  -0.00009  -0.00009   1.88817
   A99        1.92744  -0.00016  -0.00123  -0.00003  -0.00125   1.92619
   A100       1.89937   0.00006   0.00041  -0.00062  -0.00020   1.89918
   A101       2.06935   0.00035   0.00175  -0.00025   0.00148   2.07083
   A102       2.07668  -0.00041  -0.00275  -0.00015  -0.00289   2.07379
   A103       2.13492   0.00006   0.00104   0.00043   0.00148   2.13640
   A104       2.56787  -0.00008  -0.00886   0.00441  -0.00441   2.56346
   A105       2.14411  -0.00023   0.00330   0.00075   0.00405   2.14816
   A106       2.07822   0.00022   0.00165  -0.00002   0.00164   2.07986
   A107       2.03203   0.00010  -0.00140  -0.00081  -0.00221   2.02982
   A108       1.75054  -0.00031  -0.01908  -0.00095  -0.01987   1.73067
   A109       1.86862   0.00021   0.00138   0.00125   0.00250   1.87112
   A110       1.79295  -0.00030   0.00979   0.00372   0.01361   1.80655
   A111       1.96145  -0.00016   0.02608   0.00308   0.02919   1.99064
   A112       1.90009  -0.00009  -0.01741   0.00026  -0.01718   1.88290
   A113       2.14035   0.00049  -0.00485  -0.00625  -0.01108   2.12927
    D1       -0.98800   0.00000   0.03324  -0.00033   0.03293  -0.95507
    D2        1.11490   0.00004   0.03314  -0.00035   0.03281   1.14771
    D3       -3.12682   0.00004   0.03245  -0.00009   0.03237  -3.09444
    D4       -3.08380   0.00000   0.03372  -0.00030   0.03341  -3.05039
    D5       -0.98090   0.00004   0.03362  -0.00033   0.03328  -0.94761
    D6        1.06057   0.00004   0.03293  -0.00006   0.03285   1.09342
    D7        1.10487   0.00005   0.03701  -0.00046   0.03656   1.14143
    D8       -3.07541   0.00009   0.03692  -0.00049   0.03643  -3.03898
    D9       -1.03394   0.00009   0.03623  -0.00022   0.03600  -0.99795
   D10       -1.03804   0.00007   0.01476  -0.00244   0.01229  -1.02575
   D11        1.05673   0.00004   0.01613  -0.00232   0.01380   1.07054
   D12        3.14055   0.00005   0.01474  -0.00242   0.01230  -3.13033
   D13        3.12206   0.00000   0.01452  -0.00232   0.01219   3.13425
   D14       -1.06635  -0.00003   0.01589  -0.00220   0.01370  -1.05265
   D15        1.01747  -0.00002   0.01450  -0.00230   0.01219   1.02966
   D16        1.10818   0.00012   0.01613  -0.00251   0.01361   1.12179
   D17       -3.08023   0.00009   0.01750  -0.00239   0.01511  -3.06512
   D18       -0.99641   0.00010   0.01610  -0.00249   0.01361  -0.98280
   D19       -1.36459   0.00015   0.04234   0.00867   0.05100  -1.31360
   D20        1.73787   0.00007   0.04525   0.00851   0.05376   1.79163
   D21        2.80665   0.00006   0.03904   0.00800   0.04703   2.85368
   D22       -0.37407  -0.00002   0.04194   0.00784   0.04978  -0.32428
   D23        0.74273   0.00008   0.04245   0.00862   0.05106   0.79379
   D24       -2.43799   0.00001   0.04535   0.00846   0.05382  -2.38417
   D25        3.10860  -0.00010   0.01269   0.00156   0.01426   3.12286
   D26        0.00662  -0.00003   0.00962   0.00173   0.01134   0.01797
   D27        2.99408   0.00027  -0.00402  -0.00003  -0.00405   2.99003
   D28       -0.18935   0.00020  -0.00089  -0.00018  -0.00107  -0.19042
   D29       -1.49112  -0.00010  -0.00408  -0.00920  -0.01330  -1.50442
   D30        1.05551  -0.00012   0.00428  -0.00274   0.00156   1.05707
   D31       -1.00552   0.00009   0.01769  -0.00476   0.01298  -0.99253
   D32        1.10205   0.00005   0.01805  -0.00515   0.01295   1.11500
   D33        3.13212   0.00007   0.01860  -0.00475   0.01386  -3.13720
   D34       -3.09417   0.00001   0.01624  -0.00495   0.01128  -3.08290
   D35       -0.98660  -0.00003   0.01660  -0.00535   0.01124  -0.97536
   D36        1.04346  -0.00001   0.01714  -0.00495   0.01216   1.05562
   D37        1.11507   0.00004   0.01770  -0.00564   0.01206   1.12713
   D38       -3.06054   0.00000   0.01806  -0.00603   0.01202  -3.04852
   D39       -1.03048   0.00002   0.01861  -0.00563   0.01293  -1.01754
   D40        2.35263  -0.00006   0.01711  -0.01050   0.00658   2.35921
   D41       -0.78286   0.00000   0.01509  -0.00970   0.00535  -0.77751
   D42        0.22836  -0.00003   0.01662  -0.01016   0.00645   0.23481
   D43       -2.90714   0.00003   0.01460  -0.00936   0.00522  -2.90191
   D44       -1.79063  -0.00011   0.01557  -0.01061   0.00497  -1.78566
   D45        1.35706  -0.00005   0.01355  -0.00981   0.00374   1.36080
   D46       -3.13723  -0.00005  -0.00519   0.00094  -0.00425  -3.14148
   D47       -0.04422   0.00001   0.00544   0.00291   0.00835  -0.03587
   D48       -0.00095  -0.00011  -0.00343   0.00025  -0.00318  -0.00414
   D49        3.09206  -0.00004   0.00720   0.00222   0.00942   3.10148
   D50        3.13360   0.00010   0.00546  -0.00148   0.00399   3.13759
   D51        0.02763   0.00001   0.00227  -0.00246  -0.00018   0.02745
   D52       -0.00332   0.00015   0.00391  -0.00087   0.00305  -0.00027
   D53       -3.10928   0.00005   0.00072  -0.00184  -0.00112  -3.11041
   D54        0.00492   0.00003   0.00173   0.00046   0.00218   0.00711
   D55       -2.99431  -0.00003  -0.01084  -0.00155  -0.01242  -3.00673
   D56       -3.09240  -0.00004  -0.00802  -0.00137  -0.00938  -3.10178
   D57        0.19155  -0.00010  -0.02059  -0.00337  -0.02398   0.16757
   D58        0.00660  -0.00014  -0.00299   0.00120  -0.00180   0.00480
   D59       -3.12688  -0.00010  -0.00902  -0.00013  -0.00914  -3.13603
   D60        3.11232  -0.00004   0.00021   0.00220   0.00241   3.11473
   D61       -0.02116   0.00000  -0.00581   0.00088  -0.00493  -0.02609
   D62       -0.00702   0.00007   0.00079  -0.00101  -0.00021  -0.00723
   D63        2.99350   0.00014   0.01325   0.00096   0.01421   3.00772
   D64        3.12629   0.00003   0.00694   0.00033   0.00728   3.13357
   D65       -0.15637   0.00009   0.01939   0.00231   0.02170  -0.13466
   D66        1.97386   0.00012   0.10346   0.02035   0.12383   2.09769
   D67       -0.07564   0.00036   0.08251   0.01690   0.09941   0.02377
   D68       -2.35091  -0.00016   0.08161   0.02140   0.10299  -2.24791
   D69       -0.99948   0.00005   0.08870   0.01797   0.10669  -0.89279
   D70       -3.04898   0.00028   0.06775   0.01452   0.08227  -2.96671
   D71        0.95894  -0.00024   0.06686   0.01902   0.08585   1.04479
   D72       -1.06154   0.00003   0.00512   0.00158   0.00673  -1.05482
   D73        3.11483   0.00001   0.00422   0.00196   0.00619   3.12103
   D74        1.08664  -0.00002   0.00394   0.00150   0.00547   1.09210
   D75        1.04263   0.00003   0.00543   0.00154   0.00695   1.04958
   D76       -1.06418   0.00001   0.00453   0.00192   0.00641  -1.05777
   D77       -3.09238  -0.00002   0.00425   0.00145   0.00569  -3.08669
   D78        3.13136   0.00004   0.00535   0.00130   0.00665   3.13801
   D79        1.02456   0.00002   0.00444   0.00168   0.00611   1.03067
   D80       -1.00364  -0.00001   0.00416   0.00121   0.00538  -0.99825
   D81       -1.66702  -0.00005  -0.00041   0.00740   0.00698  -1.66004
   D82        1.37541  -0.00004  -0.00245   0.00702   0.00458   1.37999
   D83        0.44703  -0.00001   0.00057   0.00700   0.00757   0.45461
   D84       -2.79373  -0.00001  -0.00146   0.00662   0.00517  -2.78855
   D85        2.47462   0.00002   0.00081   0.00765   0.00844   2.48306
   D86       -0.76614   0.00002  -0.00122   0.00726   0.00604  -0.76010
   D87        3.04302  -0.00007  -0.00371  -0.00102  -0.00467   3.03835
   D88       -0.11945   0.00003  -0.00238   0.00027  -0.00210  -0.12155
   D89       -0.01282  -0.00007  -0.00190  -0.00074  -0.00260  -0.01541
   D90        3.10790   0.00003  -0.00057   0.00055  -0.00003   3.10787
   D91       -3.05763   0.00008   0.00247   0.00066   0.00309  -3.05453
   D92        0.09623   0.00003   0.00661  -0.00198   0.00462   0.10085
   D93        0.00778   0.00008   0.00095   0.00030   0.00121   0.00899
   D94       -3.12155   0.00004   0.00508  -0.00234   0.00274  -3.11881
   D95        0.01331   0.00003   0.00218   0.00092   0.00307   0.01638
   D96       -2.72305  -0.00009  -0.02146   0.00154  -0.01998  -2.74303
   D97       -3.10909  -0.00007   0.00093  -0.00026   0.00068  -3.10841
   D98        0.43774  -0.00019  -0.02270   0.00036  -0.02236   0.41538
   D99        0.00026  -0.00007   0.00038   0.00028   0.00067   0.00093
   D100       3.13250  -0.00015  -0.00608  -0.00022  -0.00626   3.12624
   D101       3.12958  -0.00002  -0.00376   0.00292  -0.00086   3.12873
   D102      -0.02136  -0.00010  -0.01022   0.00243  -0.00779  -0.02914
   D103      -0.00816   0.00002  -0.00154  -0.00073  -0.00226  -0.01041
   D104       2.74214   0.00011   0.01679  -0.00234   0.01453   2.75666
   D105      -3.14027   0.00010   0.00503  -0.00022   0.00480  -3.13547
   D106      -0.38997   0.00019   0.02337  -0.00183   0.02158  -0.36839
   D107       1.16763  -0.00019   0.02113  -0.00009   0.02114   1.18877
   D108      -3.13610  -0.00017   0.02211   0.00200   0.02414  -3.11196
   D109      -0.70654   0.00030   0.02302  -0.00386   0.01916  -0.68738
   D110      -1.50682  -0.00031  -0.00285   0.00116  -0.00161  -1.50843
   D111       0.47263  -0.00030  -0.00186   0.00325   0.00138   0.47402
   D112       2.90219   0.00017  -0.00096  -0.00261  -0.00359   2.89860
   D113      -0.80719   0.00007  -0.00825   0.00175  -0.00645  -0.81364
   D114       1.80467   0.00051   0.04768   0.00604   0.05371   1.85838
   D115       2.91248   0.00008   0.01950   0.00415   0.02364   2.93612
   D116       0.21970  -0.00016  -0.02597   0.00077  -0.02521   0.19449
   D117       2.95295  -0.00018  -0.06755  -0.00752  -0.07501   2.87793
   D118       1.04726   0.00015  -0.05801  -0.00852  -0.06664   0.98062
   D119      -1.26990  -0.00007  -0.05624  -0.00560  -0.06182  -1.33171
   D120      -0.71066   0.00020  -0.01106  -0.00378  -0.01477  -0.72543
   D121      -2.61634   0.00053  -0.00151  -0.00478  -0.00640  -2.62274
   D122       1.34969   0.00031   0.00026  -0.00187  -0.00158   1.34811
   D123       3.07662  -0.00004  -0.00870   0.00285  -0.00586   3.07077
   D124       1.02955  -0.00004  -0.00850   0.00277  -0.00574   1.02381
   D125      -1.09756  -0.00005  -0.00775   0.00243  -0.00532  -1.10287
   D126      -1.09779   0.00003  -0.00686   0.00253  -0.00432  -1.10211
   D127       3.13833   0.00003  -0.00666   0.00245  -0.00421   3.13412
   D128       1.01122   0.00002  -0.00590   0.00211  -0.00378   1.00744
   D129       0.98197  -0.00002  -0.00773   0.00242  -0.00532   0.97665
   D130      -1.06510  -0.00002  -0.00753   0.00234  -0.00521  -1.07031
   D131       3.09097  -0.00003  -0.00677   0.00200  -0.00478   3.08619
   D132      -1.14368  -0.00007   0.00176   0.00493   0.00668  -1.13700
   D133       3.06723  -0.00009   0.00172   0.00504   0.00674   3.07397
   D134       0.98093  -0.00022   0.00059   0.00526   0.00583   0.98676
   D135       0.98580   0.00007   0.00381   0.00452   0.00832   0.99413
   D136      -1.08648   0.00005   0.00377   0.00462   0.00838  -1.07809
   D137       3.11041  -0.00008   0.00264   0.00484   0.00748   3.11789
   D138       2.99835   0.00015   0.00451   0.00499   0.00951   3.00786
   D139       0.92607   0.00013   0.00448   0.00510   0.00957   0.93564
   D140      -1.16023   0.00000   0.00335   0.00532   0.00866  -1.15156
   D141       1.20669   0.00013   0.02015   0.00430   0.02444   1.23113
   D142      -1.86476   0.00013   0.01942   0.00380   0.02320  -1.84156
   D143      -2.95764   0.00009   0.01960   0.00455   0.02414  -2.93350
   D144       0.25409   0.00009   0.01886   0.00405   0.02290   0.27699
   D145      -0.88737   0.00004   0.01913   0.00405   0.02318  -0.86419
   D146       2.32436   0.00004   0.01839   0.00355   0.02194   2.34630
   D147      -2.92819   0.00026   0.01537   0.00502   0.02037  -2.90782
   D148       0.14080   0.00025   0.01598   0.00551   0.02147   0.16227
   D149       2.81916   0.00028   0.01116   0.00215   0.01331   2.83246
   D150      -0.05745  -0.00013  -0.00522   0.00261  -0.00261  -0.06006
   D151      -0.24954   0.00026   0.01037   0.00166   0.01203  -0.23751
   D152      -3.12615  -0.00015  -0.00601   0.00212  -0.00388  -3.13003
   D153       1.72271   0.00024   0.00246  -0.00177   0.00058   1.72329
   D154      -2.71537  -0.00026  -0.02035  -0.00118  -0.02152  -2.73689
   D155      -0.37383  -0.00009  -0.00485  -0.00274  -0.00752  -0.38135
         Item               Value     Threshold  Converged?
 Maximum Force            0.001090     0.000450     NO 
 RMS     Force            0.000174     0.000300     YES
 Maximum Displacement     0.490994     0.001800     NO 
 RMS     Displacement     0.084548     0.001200     NO 
 Predicted change in Energy=-1.156313D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.150156    0.768097    0.986916
      2          6           0       -4.537624    1.470524   -0.334404
      3          6           0       -4.668631    0.511500   -1.554283
      4          6           0       -3.382649   -0.245197   -1.834858
      5          8           0       -2.408339    0.461217   -2.415353
      6          8           0       -3.237147   -1.458760   -1.498776
      7          6           0       -1.292990    5.034965    1.761691
      8          6           0       -0.770150    4.565214    0.385008
      9          6           0       -0.255441    3.154677    0.409372
     10          6           0       -0.433484    2.083567   -0.449737
     11          7           0        0.573109    2.668147    1.433111
     12          6           0        0.868112    1.356746    1.179542
     13          7           0        0.275430    0.972806    0.038074
     14          6           0        6.034641    1.243631    1.187488
     15          6           0        5.964556   -0.202914    0.619406
     16          6           0        4.735834   -0.434101   -0.215639
     17          6           0        3.493873   -0.967108    0.091925
     18          7           0        4.617795   -0.000910   -1.545783
     19          6           0        3.349387   -0.261654   -1.992029
     20          7           0        2.637121   -0.842931   -1.013982
     21          1           0       -4.847334   -0.046181    1.221644
     22          1           0       -4.164905    1.480138    1.822331
     23          1           0       -3.141618    0.342410    0.921339
     24          1           0       -5.503997    1.977632   -0.210321
     25          1           0       -3.798628    2.248200   -0.571579
     26          1           0       -5.457558   -0.224156   -1.365724
     27          1           0       -4.933021    1.097468   -2.442205
     28          1           0       -2.080090    4.370159    2.136784
     29          1           0       -1.712107    6.044368    1.683974
     30          1           0       -0.493651    5.081347    2.514694
     31          1           0       -1.573104    4.623100   -0.357765
     32          1           0        0.019137    5.249336    0.040504
     33          1           0       -1.030152    2.021282   -1.346641
     34          1           0        0.875829    3.197083    2.240965
     35          1           0        1.484708    0.741491    1.813460
     36          1           0        6.059062    1.991551    0.384992
     37          1           0        5.167390    1.454424    1.824572
     38          1           0        6.940796    1.368242    1.791176
     39          1           0        5.963132   -0.918721    1.448994
     40          1           0        6.868873   -0.411310    0.031294
     41          1           0        3.170754   -1.435054    1.008037
     42          1           0        5.356781    0.424687   -2.092390
     43          1           0        2.985898   -0.016825   -2.977356
     44          8           0       -0.290594   -0.698522   -2.661756
     45          1           0       -0.170912   -1.283029   -3.429238
     46          1           0       -1.440781   -0.100750   -2.607291
     47          6           0       -2.333913   -1.726396    3.213123
     48          1           0       -2.416308   -1.164533    2.278083
     49          1           0       -3.189470   -2.412622    3.273226
     50          1           0       -2.425295   -1.013733    4.041957
     51          6           0       -0.993758   -2.491303    3.310006
     52          1           0       -0.915358   -2.982851    4.288164
     53          1           0       -0.157518   -1.782492    3.239533
     54          6           0       -0.806297   -3.586475    2.215411
     55          1           0       -1.550780   -4.380351    2.351219
     56          1           0        0.190144   -4.032487    2.309063
     57          6           0       -0.938342   -2.969573    0.836483
     58          8           0       -0.001393   -2.185517    0.416348
     59          7           0       -2.055200   -3.192746    0.134305
     60          1           0       -2.340997   -2.609529   -0.678913
     61          1           0       -2.763067   -3.809466    0.515305
     62         30           0        0.562945   -0.836399   -0.934606
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1722452      0.1084985      0.0925067
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2964.4376729495 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19713 LenP2D=   74241.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999964    0.007188   -0.004010   -0.002281 Ang=   0.98 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48720006     A.U. after   11 cycles
            NFock= 11  Conv=0.97D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19713 LenP2D=   74241.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000061136    0.000006868   -0.000031529
      3        6           0.000033132    0.000014708   -0.000051631
      4        6          -0.000166139   -0.000087326    0.000139264
      5        8           0.000143313    0.000101874   -0.000055888
      6        8          -0.000001991    0.000047379   -0.000099244
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000006495   -0.000003886    0.000007068
      9        6           0.000051294   -0.000010069   -0.000059942
     10        6          -0.000040949    0.000040262   -0.000010751
     11        7           0.000002396    0.000025855    0.000088030
     12        6           0.000018204    0.000020367   -0.000086520
     13        7          -0.000053022   -0.000020769    0.000108327
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000014400    0.000118124    0.000007815
     16        6          -0.000061180   -0.000038829    0.000044180
     17        6           0.000004406   -0.000021154    0.000039796
     18        7           0.000019940    0.000069754   -0.000047443
     19        6          -0.000001184   -0.000032639    0.000024082
     20        7           0.000051454    0.000072602   -0.000007051
     21        1          -0.000073080   -0.000090680    0.000070348
     22        1           0.000001443   -0.000007213    0.000005083
     23        1           0.000033581    0.000003488    0.000000012
     24        1          -0.000011914    0.000010139   -0.000003168
     25        1          -0.000012293   -0.000009978   -0.000004988
     26        1          -0.000010986   -0.000008859   -0.000018360
     27        1          -0.000004808    0.000016655   -0.000005258
     28        1           0.000025554   -0.000011888    0.000000448
     29        1           0.000023037   -0.000048790   -0.000020545
     30        1           0.000050265   -0.000004921    0.000020490
     31        1           0.000017093    0.000008132   -0.000012713
     32        1           0.000016582    0.000006772    0.000018778
     33        1          -0.000034506    0.000010967   -0.000040261
     34        1          -0.000030211   -0.000001792    0.000012499
     35        1           0.000035000   -0.000004372    0.000033159
     36        1           0.000001690    0.000040570   -0.000024581
     37        1          -0.000011937    0.000034951    0.000005863
     38        1          -0.000005166    0.000009512   -0.000001252
     39        1           0.000011220   -0.000004892    0.000002479
     40        1           0.000010413   -0.000007615   -0.000003429
     41        1          -0.000014902    0.000000848    0.000000959
     42        1           0.000016176   -0.000046399   -0.000011433
     43        1          -0.000005367    0.000031805    0.000003122
     44        8          -0.000090138    0.000077551    0.000104945
     45        1           0.000059733   -0.000064203   -0.000086963
     46        1           0.000011980   -0.000027707   -0.000036487
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000013968    0.000022911   -0.000004581
     49        1          -0.000069845   -0.000020745    0.000008064
     50        1          -0.000008277    0.000003853   -0.000006426
     51        6           0.000047942    0.000072839   -0.000010274
     52        1           0.000030073   -0.000021653    0.000075247
     53        1          -0.000010707   -0.000024687    0.000018269
     54        6          -0.000031655   -0.000025992   -0.000023287
     55        1          -0.000023548   -0.000033213   -0.000004131
     56        1           0.000002129   -0.000002271    0.000022676
     57        6           0.000011399    0.000277086   -0.000007632
     58        8           0.000040248   -0.000297791   -0.000123446
     59        7           0.000021951    0.000000093    0.000205033
     60        1           0.000043888    0.000074409   -0.000057929
     61        1          -0.000008467   -0.000071079    0.000017430
     62       30          -0.000131309   -0.000066904   -0.000021752
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000297791 RMS     0.000055254

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000189347 RMS     0.000043113
 Search for a local minimum.
 Step number 107 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   81   82   83   84   85
                                                     86   87   88   89   90
                                                     91   92   93   94   95
                                                     96   97   98   99  100
                                                    101  103  104  102  105
                                                    106  107
 DE= -1.14D-04 DEPred=-1.16D-04 R= 9.84D-01
 TightC=F SS=  1.41D+00  RLast= 3.56D-01 DXNew= 1.6777D-01 1.0676D+00
 Trust test= 9.84D-01 RLast= 3.56D-01 DXMaxT set to 1.68D-01
 ITU=  1 -1  0  0 -1  1  1  1  1 -1 -1 -1  0  1  1  0  0  0  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0  0 -1  0  0  0  0  0
 ITU=  0 -1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1  1
     Eigenvalues ---    0.00013   0.00048   0.00118   0.00211   0.00227
     Eigenvalues ---    0.00248   0.00269   0.00285   0.00311   0.00333
     Eigenvalues ---    0.00421   0.00635   0.00701   0.00838   0.01074
     Eigenvalues ---    0.01298   0.01401   0.01514   0.01656   0.01812
     Eigenvalues ---    0.02087   0.02168   0.02254   0.02363   0.02389
     Eigenvalues ---    0.02589   0.02676   0.02767   0.02885   0.03120
     Eigenvalues ---    0.03299   0.03359   0.03673   0.03764   0.03901
     Eigenvalues ---    0.03940   0.04074   0.04256   0.04378   0.04550
     Eigenvalues ---    0.04607   0.04627   0.04804   0.05077   0.05195
     Eigenvalues ---    0.05254   0.05305   0.05384   0.05435   0.05462
     Eigenvalues ---    0.05489   0.05512   0.05577   0.05587   0.05623
     Eigenvalues ---    0.05680   0.05727   0.06421   0.07554   0.08367
     Eigenvalues ---    0.08627   0.08684   0.08919   0.09072   0.09353
     Eigenvalues ---    0.09494   0.09756   0.11304   0.11629   0.12293
     Eigenvalues ---    0.12434   0.12690   0.12917   0.13007   0.13204
     Eigenvalues ---    0.13635   0.13766   0.14856   0.15280   0.15424
     Eigenvalues ---    0.15701   0.15834   0.15919   0.15946   0.15973
     Eigenvalues ---    0.15992   0.16004   0.16012   0.16035   0.16052
     Eigenvalues ---    0.16056   0.16090   0.16126   0.16205   0.16288
     Eigenvalues ---    0.16535   0.16730   0.16767   0.17585   0.18882
     Eigenvalues ---    0.19394   0.20412   0.20726   0.21654   0.22528
     Eigenvalues ---    0.22758   0.22981   0.23072   0.23509   0.23861
     Eigenvalues ---    0.24364   0.24793   0.25131   0.26179   0.27161
     Eigenvalues ---    0.27661   0.28427   0.28884   0.29412   0.29650
     Eigenvalues ---    0.30002   0.30872   0.32449   0.32627   0.33538
     Eigenvalues ---    0.34460   0.35566   0.36642   0.36704   0.36874
     Eigenvalues ---    0.36953   0.37011   0.37129   0.37177   0.37203
     Eigenvalues ---    0.37205   0.37219   0.37223   0.37232   0.37237
     Eigenvalues ---    0.37241   0.37246   0.37249   0.37261   0.37270
     Eigenvalues ---    0.37274   0.37297   0.37346   0.37420   0.37569
     Eigenvalues ---    0.37742   0.37776   0.38200   0.39775   0.41701
     Eigenvalues ---    0.43405   0.43912   0.46807   0.47120   0.47698
     Eigenvalues ---    0.47732   0.48207   0.48808   0.50041   0.50935
     Eigenvalues ---    0.55325   0.57327   0.59534   0.60026   0.60607
     Eigenvalues ---    0.61996   0.67118   0.78738   1.755551000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   107  106  105
 RFO step:  Lambda=-1.12406116D-06.
 DidBck=T Rises=F RFO-DIIS coefs:    0.61449    0.00933    0.37617
 Iteration  1 RMS(Cart)=  0.07513301 RMS(Int)=  0.00183019
 Iteration  2 RMS(Cart)=  0.00345237 RMS(Int)=  0.00015481
 Iteration  3 RMS(Cart)=  0.00000212 RMS(Int)=  0.00015481
 Iteration  4 RMS(Cart)=  0.00001551 RMS(Int)=  0.00015485
 New curvilinear step failed, DQL= 8.77D-09 SP=-2.60D-01.
 ITry= 1 IFail=1 DXMaxC= 5.25D-01 DCOld= 1.00D+10 DXMaxT= 1.68D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06809669 RMS(Int)=  0.00150310
 Iteration  2 RMS(Cart)=  0.00282571 RMS(Int)=  0.00012645
 New curvilinear step failed, DQL= 4.57D-05 SP=-1.26D-03.
 ITry= 2 IFail=1 DXMaxC= 4.75D-01 DCOld= 1.00D+10 DXMaxT= 1.68D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06103579 RMS(Int)=  0.00120743
 Iteration  2 RMS(Cart)=  0.00226285 RMS(Int)=  0.00010093
 New curvilinear step failed, DQL= 3.14D-05 SP=-8.92D-03.
 ITry= 3 IFail=1 DXMaxC= 4.24D-01 DCOld= 1.00D+10 DXMaxT= 1.68D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05395339 RMS(Int)=  0.00094354
 Iteration  2 RMS(Cart)=  0.00176334 RMS(Int)=  0.00007825
 New curvilinear step failed, DQL= 2.11D-05 SP=-1.40D-02.
 ITry= 4 IFail=1 DXMaxC= 3.74D-01 DCOld= 1.00D+10 DXMaxT= 1.68D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04685303 RMS(Int)=  0.00071173
 Iteration  2 RMS(Cart)=  0.00132674 RMS(Int)=  0.00005842
 New curvilinear step failed, DQL= 1.39D-05 SP=-1.63D-02.
 ITry= 5 IFail=1 DXMaxC= 3.24D-01 DCOld= 1.00D+10 DXMaxT= 1.68D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03973857 RMS(Int)=  0.00051226
 Iteration  2 RMS(Cart)=  0.00095270 RMS(Int)=  0.00004141
 New curvilinear step failed, DQL= 8.97D-06 SP=-1.60D-02.
 ITry= 6 IFail=1 DXMaxC= 2.75D-01 DCOld= 1.00D+10 DXMaxT= 1.68D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03261475 RMS(Int)=  0.00034535
 Iteration  2 RMS(Cart)=  0.00064090 RMS(Int)=  0.00002725
 New curvilinear step failed, DQL= 5.52D-06 SP=-1.35D-02.
 ITry= 7 IFail=1 DXMaxC= 2.26D-01 DCOld= 1.00D+10 DXMaxT= 1.68D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02548835 RMS(Int)=  0.00021118
 Iteration  2 RMS(Cart)=  0.00039108 RMS(Int)=  0.00001591
 New curvilinear step failed, DQL= 3.10D-06 SP=-9.60D-03.
 ITry= 8 IFail=1 DXMaxC= 1.77D-01 DCOld= 1.00D+10 DXMaxT= 1.68D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01837221 RMS(Int)=  0.00010988
 Iteration  2 RMS(Cart)=  0.00020301 RMS(Int)=  0.00000741
 Iteration  3 RMS(Cart)=  0.00000015 RMS(Int)=  0.00000741
 ITry= 9 IFail=0 DXMaxC= 1.29D-01 DCOld= 1.00D+10 DXMaxT= 1.68D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438  -0.00003   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105  -0.00006   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734  -0.00002   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383   0.00010   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117  -0.00001   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691   0.00003   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00002   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00013   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00000   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908  -0.00002   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00004   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00009   0.00000   0.00000   0.00000   6.28752
    R1        2.92109   0.00010  -0.00008  -0.00031  -0.00014   2.92095
    R2        2.07371   0.00013   0.00004  -0.00123  -0.00020   2.07351
    R3        2.07452   0.00000   0.00005  -0.00030  -0.00002   2.07450
    R4        2.07238   0.00003  -0.00003  -0.00051  -0.00013   2.07225
    R5        2.94276   0.00003   0.00005   0.00168   0.00039   2.94315
    R6        2.07563   0.00002   0.00000  -0.00015  -0.00003   2.07560
    R7        2.07625  -0.00001  -0.00003   0.00020   0.00001   2.07626
    R8        2.86906  -0.00004  -0.00010  -0.00020  -0.00014   2.86892
    R9        2.06936   0.00001   0.00005   0.00011   0.00007   2.06943
   R10        2.07153   0.00001  -0.00006  -0.00065  -0.00019   2.07134
   R11        2.52494   0.00012   0.00043  -0.00029   0.00037   2.52532
   R12        2.39545  -0.00006  -0.00016  -0.00077  -0.00032   2.39513
   R13        2.14533  -0.00001  -0.00066  -0.00582  -0.00182   2.14351
   R14        6.85514   0.00001   0.00081   0.03204   0.00721   6.86236
   R15        2.92101  -0.00004  -0.00009   0.00001  -0.00008   2.92093
   R16        2.07198  -0.00001  -0.00005  -0.00024  -0.00010   2.07187
   R17        2.07060  -0.00005   0.00006  -0.00089  -0.00013   2.07047
   R18        2.07707   0.00005  -0.00006   0.00051   0.00005   2.07712
   R19        2.83782  -0.00005   0.00000   0.00156   0.00032   2.83814
   R20        2.06992   0.00000   0.00000   0.00008   0.00001   2.06993
   R21        2.07842   0.00001   0.00001  -0.00010  -0.00001   2.07841
   R22        2.61647  -0.00003  -0.00006  -0.00046  -0.00016   2.61631
   R23        2.65320   0.00003   0.00010   0.00050   0.00021   2.65341
   R24        2.65525   0.00005   0.00007  -0.00105  -0.00014   2.65511
   R25        2.03909   0.00005  -0.00005  -0.00095  -0.00024   2.03885
   R26        2.58492   0.00001  -0.00011   0.00232   0.00036   2.58528
   R27        1.91231   0.00000  -0.00001   0.00005   0.00000   1.91230
   R28        2.53648   0.00001  -0.00003  -0.00007  -0.00005   2.53644
   R29        2.03581   0.00004   0.00001  -0.00041  -0.00007   2.03574
   R30        3.91953   0.00003   0.00024   0.00289   0.00083   3.92036
   R31        2.93980  -0.00005  -0.00015  -0.00051  -0.00027   2.93953
   R32        2.07352   0.00004   0.00001   0.00031   0.00008   2.07360
   R33        2.07219   0.00002  -0.00007   0.00045   0.00003   2.07222
   R34        2.07103   0.00000   0.00007  -0.00048  -0.00003   2.07100
   R35        2.84120   0.00003  -0.00001  -0.00007  -0.00002   2.84118
   R36        2.07061   0.00000   0.00001  -0.00005   0.00000   2.07061
   R37        2.07620   0.00001   0.00004   0.00003   0.00005   2.07625
   R38        2.61927   0.00004  -0.00008  -0.00036  -0.00015   2.61912
   R39        2.65294   0.00003   0.00017  -0.00014   0.00014   2.65309
   R40        2.65402   0.00004   0.00002  -0.00070  -0.00012   2.65390
   R41        2.03761   0.00001   0.00000  -0.00014  -0.00003   2.03759
   R42        2.58829  -0.00002  -0.00004   0.00028   0.00002   2.58831
   R43        1.91415   0.00000   0.00000   0.00000   0.00000   1.91414
   R44        2.53659  -0.00001  -0.00002   0.00066   0.00011   2.53670
   R45        2.03787   0.00000   0.00001  -0.00003   0.00001   2.03788
   R46        3.92251   0.00005   0.00045  -0.00169   0.00012   3.92263
   R47        1.83703   0.00013   0.00014  -0.00081  -0.00002   1.83701
   R48        2.45172  -0.00004   0.00076   0.01277   0.00331   2.45503
   R49        3.64995   0.00005   0.00009  -0.00110  -0.00013   3.64982
   R50        2.06731   0.00002   0.00001  -0.00052  -0.00009   2.06722
   R51        2.07569   0.00007  -0.00005  -0.00027  -0.00010   2.07559
   R52        2.07285   0.00000  -0.00008   0.00029  -0.00002   2.07284
   R53        2.92174   0.00003  -0.00008  -0.00085  -0.00025   2.92149
   R54        2.07402   0.00008  -0.00001  -0.00075  -0.00016   2.07386
   R55        2.07584  -0.00002  -0.00010   0.00001  -0.00009   2.07575
   R56        2.94742  -0.00002   0.00005  -0.00076  -0.00010   2.94731
   R57        2.07262   0.00004  -0.00005  -0.00054  -0.00016   2.07247
   R58        2.07060   0.00001  -0.00004  -0.00006  -0.00006   2.07055
   R59        2.86557   0.00001   0.00007  -0.00136  -0.00020   2.86536
   R60        2.44143  -0.00011   0.00012   0.00199   0.00051   2.44194
   R61        2.52845  -0.00015  -0.00009   0.00110   0.00013   2.52858
   R62        3.76225   0.00004   0.00000   0.00035   0.00006   3.76231
   R63        1.96672   0.00008  -0.00004  -0.00182  -0.00040   1.96632
   R64        1.91468   0.00005   0.00002  -0.00054  -0.00009   1.91459
    A1        1.93990   0.00008   0.00018  -0.00241  -0.00031   1.93959
    A2        1.93092   0.00000  -0.00011   0.00014  -0.00008   1.93084
    A3        1.93456  -0.00003  -0.00004  -0.00076  -0.00020   1.93437
    A4        1.88597  -0.00003  -0.00004   0.00156   0.00028   1.88624
    A5        1.88497  -0.00002   0.00002  -0.00085  -0.00015   1.88482
    A6        1.88560   0.00000   0.00000   0.00250   0.00050   1.88610
    A7        1.99418   0.00006   0.00020  -0.00016   0.00018   1.99435
    A8        1.91110  -0.00001  -0.00001   0.00048   0.00009   1.91119
    A9        1.91513  -0.00002  -0.00009  -0.00049  -0.00019   1.91494
   A10        1.87424  -0.00002  -0.00010  -0.00074  -0.00024   1.87400
   A11        1.90010  -0.00002   0.00001   0.00020   0.00005   1.90016
   A12        1.86437   0.00001  -0.00004   0.00079   0.00011   1.86448
   A13        1.96108  -0.00009  -0.00032  -0.00074  -0.00047   1.96061
   A14        1.91713   0.00003  -0.00012  -0.00246  -0.00061   1.91651
   A15        1.90245   0.00002   0.00012   0.00037   0.00019   1.90265
   A16        1.88307   0.00001   0.00020   0.00044   0.00029   1.88336
   A17        1.89760   0.00004   0.00011   0.00092   0.00029   1.89789
   A18        1.90161  -0.00002   0.00002   0.00157   0.00033   1.90195
   A19        2.02020  -0.00002  -0.00029   0.00111  -0.00007   2.02013
   A20        2.12395   0.00004   0.00030   0.00017   0.00034   2.12429
   A21        2.13843  -0.00002  -0.00001  -0.00134  -0.00028   2.13815
   A22        2.01886   0.00001  -0.00028  -0.00441  -0.00116   2.01770
   A23        1.48023   0.00004  -0.00001  -0.00063  -0.00013   1.48009
   A24        1.94254   0.00000   0.00012   0.00040   0.00020   1.94274
   A25        1.92429  -0.00003  -0.00008   0.00034  -0.00001   1.92428
   A26        1.95735  -0.00003  -0.00008   0.00011  -0.00006   1.95728
   A27        1.88414   0.00003  -0.00008   0.00014  -0.00004   1.88410
   A28        1.88944   0.00001   0.00026  -0.00024   0.00020   1.88965
   A29        1.86282   0.00003  -0.00014  -0.00081  -0.00030   1.86252
   A30        1.96810  -0.00006   0.00003   0.00450   0.00095   1.96906
   A31        1.91765   0.00002   0.00006  -0.00115  -0.00019   1.91746
   A32        1.90994   0.00002   0.00001  -0.00111  -0.00021   1.90972
   A33        1.88798   0.00002   0.00007  -0.00160  -0.00025   1.88773
   A34        1.92129   0.00002  -0.00004  -0.00149  -0.00034   1.92095
   A35        1.85541  -0.00001  -0.00014   0.00063  -0.00002   1.85539
   A36        2.30837  -0.00002   0.00019  -0.00379  -0.00059   2.30778
   A37        2.14074  -0.00003  -0.00017   0.00486   0.00082   2.14156
   A38        1.83407   0.00005  -0.00001  -0.00105  -0.00023   1.83384
   A39        1.90843  -0.00004   0.00004   0.00182   0.00041   1.90884
   A40        2.25430   0.00000  -0.00019  -0.00131  -0.00046   2.25384
   A41        2.11990   0.00004   0.00013  -0.00082  -0.00004   2.11987
   A42        1.90109  -0.00003  -0.00005   0.00000  -0.00005   1.90105
   A43        2.18646   0.00001  -0.00013  -0.00018  -0.00017   2.18630
   A44        2.19516   0.00002   0.00017   0.00007   0.00018   2.19534
   A45        1.91415   0.00001   0.00011  -0.00040   0.00003   1.91418
   A46        2.16746  -0.00002   0.00000  -0.00052  -0.00010   2.16735
   A47        2.20158   0.00002  -0.00011   0.00091   0.00007   2.20165
   A48        1.86701   0.00001  -0.00008  -0.00041  -0.00017   1.86684
   A49        2.21015  -0.00005   0.00010  -0.00725  -0.00139   2.20877
   A50        2.19828   0.00003  -0.00009   0.00656   0.00126   2.19954
   A51        1.94738   0.00001   0.00007   0.00006   0.00008   1.94746
   A52        1.93400   0.00004   0.00010  -0.00056  -0.00001   1.93400
   A53        1.92210   0.00001   0.00001   0.00036   0.00009   1.92219
   A54        1.88755  -0.00003  -0.00006  -0.00109  -0.00029   1.88726
   A55        1.88279  -0.00001  -0.00014   0.00025  -0.00009   1.88271
   A56        1.88814  -0.00002   0.00001   0.00101   0.00021   1.88834
   A57        1.96342   0.00002   0.00008   0.00134   0.00036   1.96378
   A58        1.90820   0.00000   0.00007  -0.00059  -0.00006   1.90814
   A59        1.91215  -0.00001   0.00005  -0.00028  -0.00001   1.91213
   A60        1.89546   0.00000   0.00005  -0.00169  -0.00030   1.89516
   A61        1.92432  -0.00001  -0.00006   0.00020  -0.00002   1.92429
   A62        1.85713   0.00000  -0.00019   0.00098   0.00000   1.85713
   A63        2.30254   0.00009   0.00041  -0.00159   0.00009   2.30263
   A64        2.15017  -0.00010  -0.00037   0.00243   0.00012   2.15029
   A65        1.82716   0.00002  -0.00003  -0.00054  -0.00014   1.82702
   A66        1.91546  -0.00004   0.00002   0.00105   0.00024   1.91569
   A67        2.24456   0.00003   0.00008  -0.00202  -0.00032   2.24424
   A68        2.12302   0.00001  -0.00011   0.00104   0.00009   2.12312
   A69        1.90479  -0.00001  -0.00001   0.00021   0.00003   1.90482
   A70        2.18903   0.00000  -0.00011  -0.00014  -0.00014   2.18890
   A71        2.18927   0.00001   0.00011  -0.00007   0.00009   2.18936
   A72        1.91394   0.00002   0.00000  -0.00010  -0.00002   1.91392
   A73        2.17319  -0.00002   0.00005   0.00060   0.00017   2.17336
   A74        2.19593  -0.00001  -0.00004  -0.00057  -0.00016   2.19578
   A75        1.86329   0.00001   0.00003  -0.00062  -0.00010   1.86319
   A76        2.18921   0.00002   0.00069   0.00973   0.00264   2.19185
   A77        2.16125  -0.00004  -0.00046  -0.00462  -0.00138   2.15987
   A78        2.00350  -0.00003   0.00034   0.00530   0.00140   2.00490
   A79        2.22516   0.00002  -0.00015   0.00095   0.00006   2.22522
   A80        1.96830   0.00005  -0.00050  -0.00321  -0.00115   1.96716
   A81        1.05287   0.00004  -0.00102  -0.02220  -0.00547   1.04740
   A82        3.00548  -0.00007   0.00065  -0.00180   0.00028   3.00576
   A83        1.88491   0.00000   0.00010   0.00043   0.00018   1.88509
   A84        1.88165  -0.00001  -0.00012   0.00093   0.00007   1.88172
   A85        1.95296  -0.00001  -0.00015  -0.00011  -0.00017   1.95279
   A86        1.87514  -0.00002  -0.00011  -0.00028  -0.00017   1.87497
   A87        1.94189   0.00003   0.00017  -0.00095  -0.00002   1.94188
   A88        1.92441   0.00001   0.00010   0.00004   0.00011   1.92452
   A89        1.91701   0.00007   0.00011   0.00001   0.00012   1.91712
   A90        1.91411   0.00005   0.00009  -0.00239  -0.00039   1.91372
   A91        1.99060  -0.00019  -0.00003   0.00163   0.00029   1.99089
   A92        1.86689  -0.00004  -0.00013   0.00080   0.00003   1.86692
   A93        1.87801   0.00005   0.00009  -0.00065  -0.00004   1.87797
   A94        1.89290   0.00006  -0.00014   0.00062  -0.00002   1.89288
   A95        1.91746   0.00002   0.00005  -0.00067  -0.00008   1.91738
   A96        1.91255   0.00004  -0.00006  -0.00049  -0.00016   1.91239
   A97        1.91990  -0.00012  -0.00025   0.00268   0.00028   1.92017
   A98        1.88817  -0.00002   0.00003   0.00020   0.00007   1.88824
   A99        1.92619   0.00002  -0.00001  -0.00131  -0.00027   1.92592
   A100       1.89918   0.00006   0.00024  -0.00046   0.00015   1.89933
   A101       2.07083   0.00010   0.00013  -0.00021   0.00008   2.07091
   A102       2.07379  -0.00012   0.00002   0.00231   0.00048   2.07428
   A103       2.13640   0.00002  -0.00016  -0.00214  -0.00058   2.13582
   A104       2.56346   0.00013  -0.00183  -0.00305  -0.00244   2.56102
   A105       2.14816  -0.00007  -0.00024  -0.00223  -0.00069   2.14747
   A106       2.07986   0.00002   0.00003   0.00138   0.00030   2.08016
   A107       2.02982   0.00006   0.00029   0.00118   0.00053   2.03035
   A108       1.73067  -0.00003   0.00005   0.00015   0.00013   1.73080
   A109       1.87112  -0.00005  -0.00041   0.00962   0.00148   1.87260
   A110       1.80655  -0.00001  -0.00134  -0.02209  -0.00575   1.80080
   A111       1.99064  -0.00006  -0.00084  -0.01533  -0.00391   1.98673
   A112       1.88290  -0.00003  -0.00033   0.01752   0.00316   1.88606
   A113       2.12927   0.00016   0.00233   0.00716   0.00378   2.13305
    D1       -0.95507   0.00000   0.00057   0.00371   0.00131  -0.95376
    D2        1.14771   0.00000   0.00058   0.00300   0.00118   1.14889
    D3       -3.09444   0.00000   0.00047   0.00394   0.00126  -3.09318
    D4       -3.05039  -0.00001   0.00058   0.00324   0.00123  -3.04917
    D5       -0.94761   0.00000   0.00059   0.00253   0.00109  -0.94652
    D6        1.09342  -0.00001   0.00048   0.00347   0.00117   1.09460
    D7        1.14143   0.00001   0.00068   0.00052   0.00078   1.14221
    D8       -3.03898   0.00002   0.00069  -0.00019   0.00065  -3.03833
    D9       -0.99795   0.00001   0.00058   0.00075   0.00073  -0.99721
   D10       -1.02575   0.00002   0.00115  -0.00628  -0.00010  -1.02585
   D11        1.07054   0.00000   0.00112  -0.00789  -0.00046   1.07008
   D12       -3.13033   0.00001   0.00114  -0.00722  -0.00030  -3.13064
   D13        3.13425   0.00000   0.00110  -0.00625  -0.00015   3.13410
   D14       -1.05265  -0.00001   0.00106  -0.00786  -0.00051  -1.05316
   D15        1.02966   0.00000   0.00109  -0.00719  -0.00035   1.02931
   D16        1.12179   0.00002   0.00119  -0.00688  -0.00019   1.12160
   D17       -3.06512   0.00000   0.00116  -0.00849  -0.00054  -3.06566
   D18       -0.98280   0.00001   0.00118  -0.00782  -0.00038  -0.98319
   D19       -1.31360   0.00000  -0.00276  -0.04477  -0.01171  -1.32531
   D20        1.79163  -0.00001  -0.00266  -0.04655  -0.01197   1.77965
   D21        2.85368   0.00000  -0.00255  -0.04154  -0.01085   2.84283
   D22       -0.32428   0.00000  -0.00245  -0.04332  -0.01111  -0.33540
   D23        0.79379  -0.00001  -0.00274  -0.04415  -0.01157   0.78222
   D24       -2.38417  -0.00002  -0.00265  -0.04593  -0.01183  -2.39601
   D25        3.12286  -0.00004  -0.00043  -0.01175  -0.00278   3.12008
   D26        0.01797  -0.00004  -0.00053  -0.00999  -0.00253   0.01544
   D27        2.99003   0.00005  -0.00004   0.01123   0.00222   2.99224
   D28       -0.19042   0.00005   0.00006   0.00938   0.00194  -0.18848
   D29       -1.50442  -0.00010   0.00350  -0.01760  -0.00002  -1.50444
   D30        1.05707  -0.00011   0.00111   0.01145   0.00339   1.06046
   D31       -0.99253   0.00001   0.00206   0.00357   0.00278  -0.98975
   D32        1.11500   0.00001   0.00221   0.00373   0.00297   1.11797
   D33       -3.13720   0.00001   0.00208   0.00318   0.00272  -3.13448
   D34       -3.08290   0.00000   0.00213   0.00291   0.00271  -3.08018
   D35       -0.97536  -0.00001   0.00229   0.00307   0.00290  -0.97246
   D36        1.05562   0.00000   0.00216   0.00252   0.00265   1.05827
   D37        1.12713   0.00001   0.00242   0.00362   0.00314   1.13027
   D38       -3.04852   0.00000   0.00257   0.00379   0.00333  -3.04519
   D39       -1.01754   0.00001   0.00244   0.00324   0.00308  -1.01446
   D40        2.35921  -0.00003   0.00429   0.04113   0.01251   2.37171
   D41       -0.77751  -0.00001   0.00396   0.03409   0.01077  -0.76675
   D42        0.23481  -0.00002   0.00415   0.04079   0.01230   0.24711
   D43       -2.90191   0.00000   0.00382   0.03375   0.01056  -2.89135
   D44       -1.78566  -0.00003   0.00430   0.04175   0.01265  -1.77301
   D45        1.36080  -0.00002   0.00397   0.03471   0.01091   1.37171
   D46       -3.14148  -0.00001  -0.00043  -0.00916  -0.00226   3.13944
   D47       -0.03587   0.00000  -0.00105  -0.01912  -0.00487  -0.04074
   D48       -0.00414  -0.00003  -0.00014  -0.00301  -0.00074  -0.00488
   D49        3.10148  -0.00001  -0.00076  -0.01297  -0.00336   3.09812
   D50        3.13759   0.00003   0.00064   0.00561   0.00176   3.13935
   D51        0.02745   0.00001   0.00098   0.00923   0.00282   0.03028
   D52       -0.00027   0.00004   0.00038   0.00022   0.00043   0.00016
   D53       -3.11041   0.00002   0.00072   0.00385   0.00149  -3.10891
   D54        0.00711   0.00000  -0.00015   0.00475   0.00079   0.00790
   D55       -3.00673   0.00002   0.00046   0.01315   0.00307  -3.00366
   D56       -3.10178  -0.00001   0.00041   0.01382   0.00318  -3.09860
   D57        0.16757   0.00001   0.00103   0.02222   0.00546   0.17303
   D58        0.00480  -0.00004  -0.00050   0.00278   0.00005   0.00485
   D59       -3.13603  -0.00003  -0.00007   0.00667   0.00126  -3.13477
   D60        3.11473  -0.00002  -0.00084  -0.00088  -0.00102   3.11371
   D61       -0.02609  -0.00001  -0.00042   0.00302   0.00018  -0.02590
   D62       -0.00723   0.00002   0.00040  -0.00457  -0.00051  -0.00774
   D63        3.00772   0.00000  -0.00019  -0.01418  -0.00302   3.00470
   D64        3.13357   0.00001  -0.00004  -0.00856  -0.00175   3.13182
   D65       -0.13466  -0.00002  -0.00063  -0.01817  -0.00426  -0.13892
   D66        2.09769  -0.00004  -0.00645  -0.10578  -0.02760   2.07009
   D67        0.02377   0.00006  -0.00539  -0.09232  -0.02386  -0.00009
   D68       -2.24791  -0.00009  -0.00713  -0.09298  -0.02572  -2.27364
   D69       -0.89279  -0.00002  -0.00573  -0.09509  -0.02474  -0.91754
   D70       -2.96671   0.00008  -0.00467  -0.08162  -0.02100  -2.98772
   D71        1.04479  -0.00007  -0.00641  -0.08228  -0.02287   1.02192
   D72       -1.05482   0.00000  -0.00055  -0.00489  -0.00152  -1.05634
   D73        3.12103  -0.00001  -0.00070  -0.00321  -0.00134   3.11968
   D74        1.09210   0.00000  -0.00054  -0.00390  -0.00131   1.09080
   D75        1.04958   0.00000  -0.00051  -0.00661  -0.00184   1.04774
   D76       -1.05777  -0.00001  -0.00067  -0.00494  -0.00166  -1.05943
   D77       -3.08669   0.00000  -0.00050  -0.00563  -0.00162  -3.08831
   D78        3.13801   0.00001  -0.00043  -0.00548  -0.00153   3.13649
   D79        1.03067   0.00000  -0.00058  -0.00381  -0.00135   1.02932
   D80       -0.99825   0.00000  -0.00042  -0.00450  -0.00131  -0.99957
   D81       -1.66004  -0.00002  -0.00286  -0.02053  -0.00696  -1.66700
   D82        1.37999  -0.00002  -0.00274  -0.01604  -0.00595   1.37404
   D83        0.45461   0.00000  -0.00269  -0.02157  -0.00701   0.44760
   D84       -2.78855   0.00000  -0.00258  -0.01708  -0.00599  -2.79454
   D85        2.48306  -0.00001  -0.00293  -0.02126  -0.00719   2.47588
   D86       -0.76010  -0.00001  -0.00282  -0.01677  -0.00617  -0.76627
   D87        3.03835  -0.00002   0.00032   0.00449   0.00123   3.03959
   D88       -0.12155   0.00000  -0.00014   0.00883   0.00163  -0.11993
   D89       -0.01541  -0.00001   0.00025   0.00046   0.00035  -0.01507
   D90        3.10787   0.00000  -0.00022   0.00480   0.00074   3.10860
   D91       -3.05453   0.00001  -0.00020  -0.00440  -0.00109  -3.05563
   D92        0.10085   0.00002   0.00086  -0.00440  -0.00003   0.10082
   D93        0.00899   0.00002  -0.00009  -0.00105  -0.00031   0.00869
   D94       -3.11881   0.00002   0.00097  -0.00106   0.00076  -3.11805
   D95        0.01638   0.00000  -0.00031   0.00029  -0.00026   0.01611
   D96       -2.74303   0.00002  -0.00086  -0.00996  -0.00288  -2.74590
   D97       -3.10841  -0.00001   0.00011  -0.00365  -0.00062  -3.10903
   D98        0.41538   0.00000  -0.00044  -0.01391  -0.00323   0.41215
   D99        0.00093  -0.00002  -0.00011   0.00128   0.00015   0.00108
   D100       3.12624  -0.00002  -0.00001  -0.00329  -0.00066   3.12558
   D101       3.12873  -0.00002  -0.00117   0.00129  -0.00092   3.12781
   D102      -0.02914  -0.00002  -0.00108  -0.00328  -0.00173  -0.03088
   D103      -0.01041   0.00001   0.00025  -0.00095   0.00007  -0.01035
   D104       2.75666   0.00001   0.00110   0.01301   0.00371   2.76038
   D105      -3.13547   0.00001   0.00016   0.00368   0.00089  -3.13457
   D106      -0.36839   0.00001   0.00101   0.01764   0.00454  -0.36385
   D107       1.18877  -0.00001   0.00028  -0.00919  -0.00153   1.18724
   D108      -3.11196  -0.00011  -0.00048  -0.00366  -0.00120  -3.11316
   D109      -0.68738   0.00003   0.00180   0.00997   0.00380  -0.68358
   D110      -1.50843   0.00000  -0.00051  -0.02272  -0.00505  -1.51348
   D111       0.47402  -0.00010  -0.00128  -0.01719  -0.00472   0.46930
   D112       2.89860   0.00004   0.00100  -0.00355   0.00029   2.89888
   D113      -0.81364   0.00003  -0.00081  -0.00861  -0.00253  -0.81617
   D114       1.85838   0.00014  -0.00168  -0.00148  -0.00198   1.85641
   D115       2.93612   0.00001  -0.00133   0.05440   0.00955   2.94567
   D116       0.19449  -0.00009  -0.00065   0.04758   0.00887   0.20336
   D117       2.87793  -0.00005   0.00195   0.02070   0.00611   2.88405
   D118       0.98062   0.00005   0.00254   0.02230   0.00698   0.98760
   D119      -1.33171  -0.00001   0.00138   0.00393   0.00217  -1.32954
   D120      -0.72543   0.00005   0.00128   0.02958   0.00722  -0.71821
   D121      -2.62274   0.00014   0.00187   0.03119   0.00808  -2.61466
   D122       1.34811   0.00009   0.00071   0.01282   0.00328   1.35139
   D123       3.07077   0.00000  -0.00122  -0.00409  -0.00203   3.06873
   D124       1.02381  -0.00003  -0.00118  -0.00365  -0.00191   1.02190
   D125      -1.10287  -0.00001  -0.00104  -0.00381  -0.00180  -1.10467
   D126      -1.10211   0.00001  -0.00107  -0.00428  -0.00193  -1.10404
   D127       3.13412  -0.00001  -0.00104  -0.00384  -0.00180   3.13232
   D128       1.00744   0.00001  -0.00090  -0.00399  -0.00170   1.00574
   D129       0.97665   0.00001  -0.00103  -0.00521  -0.00208   0.97457
   D130      -1.07031  -0.00001  -0.00100  -0.00477  -0.00195  -1.07226
   D131       3.08619   0.00001  -0.00086  -0.00493  -0.00185   3.08435
   D132      -1.13700   0.00000  -0.00187  -0.01021  -0.00392  -1.14091
   D133       3.07397  -0.00001  -0.00191  -0.00975  -0.00387   3.07010
   D134       0.98676  -0.00003  -0.00201  -0.01053  -0.00412   0.98264
   D135       0.99413   0.00001  -0.00169  -0.00960  -0.00361   0.99052
   D136      -1.07809   0.00000  -0.00173  -0.00915  -0.00356  -1.08165
   D137       3.11789  -0.00002  -0.00183  -0.00993  -0.00382   3.11407
   D138       3.00786   0.00002  -0.00186  -0.00869  -0.00360   3.00426
   D139       0.93564   0.00001  -0.00190  -0.00824  -0.00355   0.93209
   D140      -1.15156  -0.00002  -0.00200  -0.00902  -0.00381  -1.15537
   D141       1.23113   0.00004  -0.00138  -0.01334  -0.00405   1.22708
   D142      -1.84156   0.00004  -0.00119  -0.01257  -0.00371  -1.84527
   D143      -2.93350   0.00000  -0.00148  -0.01327  -0.00414  -2.93764
   D144       0.27699   0.00000  -0.00130  -0.01250  -0.00380   0.27319
   D145      -0.86419   0.00003  -0.00130  -0.01408  -0.00412  -0.86831
   D146       2.34630   0.00003  -0.00112  -0.01330  -0.00378   2.34252
   D147      -2.90782   0.00001  -0.00172  -0.00115  -0.00195  -2.90977
   D148       0.16227   0.00001  -0.00190  -0.00176  -0.00225   0.16001
   D149       2.83246   0.00000  -0.00068   0.00315  -0.00005   2.83242
   D150      -0.06006  -0.00003  -0.00108   0.00135  -0.00081  -0.06087
   D151      -0.23751   0.00000  -0.00050   0.00386   0.00028  -0.23723
   D152      -3.13003  -0.00004  -0.00090   0.00207  -0.00049  -3.13052
   D153       1.72329  -0.00005   0.00076  -0.02228  -0.00373   1.71956
   D154      -2.73689  -0.00010   0.00017  -0.02504  -0.00483  -2.74172
   D155      -0.38135  -0.00006   0.00096  -0.02071  -0.00317  -0.38452
         Item               Value     Threshold  Converged?
 Maximum Force            0.000190     0.000450     YES
 RMS     Force            0.000042     0.000300     YES
 Maximum Displacement     0.128740     0.001800     NO 
 RMS     Displacement     0.018376     0.001200     NO 
 Predicted change in Energy=-3.507182D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.145662    0.768371    0.984051
      2          6           0       -4.524045    1.481453   -0.334104
      3          6           0       -4.656171    0.531113   -1.560904
      4          6           0       -3.373337   -0.230849   -1.841240
      5          8           0       -2.397660    0.470437   -2.426094
      6          8           0       -3.230810   -1.443480   -1.501174
      7          6           0       -1.291313    5.036887    1.760127
      8          6           0       -0.754086    4.562168    0.390753
      9          6           0       -0.254433    3.146145    0.420219
     10          6           0       -0.421687    2.082153   -0.449699
     11          7           0        0.544421    2.645060    1.460560
     12          6           0        0.833348    1.332445    1.205243
     13          7           0        0.265199    0.961671    0.047098
     14          6           0        6.038835    1.250817    1.183326
     15          6           0        5.964962   -0.196654    0.618478
     16          6           0        4.735191   -0.427327   -0.215147
     17          6           0        3.494808   -0.963626    0.092701
     18          7           0        4.614269    0.009025   -1.544079
     19          6           0        3.345861   -0.253563   -1.989280
     20          7           0        2.636235   -0.838895   -1.011649
     21          1           0       -4.847799   -0.043990    1.209975
     22          1           0       -4.160612    1.474929    1.824093
     23          1           0       -3.139127    0.337980    0.919570
     24          1           0       -5.487940    1.993339   -0.210494
     25          1           0       -3.779549    2.256263   -0.563352
     26          1           0       -5.449935   -0.201135   -1.379297
     27          1           0       -4.914083    1.124177   -2.445893
     28          1           0       -2.088729    4.378896    2.125150
     29          1           0       -1.700987    6.049609    1.676434
     30          1           0       -0.501571    5.077446    2.523557
     31          1           0       -1.545863    4.629168   -0.363180
     32          1           0        0.047168    5.238140    0.058004
     33          1           0       -0.999260    2.030749   -1.359547
     34          1           0        0.831441    3.165661    2.279480
     35          1           0        1.427628    0.707000    1.850344
     36          1           0        6.065874    1.996968    0.379213
     37          1           0        5.171635    1.465609    1.819168
     38          1           0        6.944944    1.374275    1.787291
     39          1           0        5.962393   -0.910611    1.449656
     40          1           0        6.868440   -0.408466    0.030250
     41          1           0        3.174025   -1.433988    1.008380
     42          1           0        5.351819    0.436973   -2.090785
     43          1           0        2.980114   -0.006594   -2.973240
     44          8           0       -0.282932   -0.697806   -2.666162
     45          1           0       -0.160998   -1.280984   -3.434289
     46          1           0       -1.432712   -0.095200   -2.614671
     47          6           0       -2.327382   -1.725771    3.208987
     48          1           0       -2.401240   -1.157773    2.277004
     49          1           0       -3.189838   -2.403756    3.262691
     50          1           0       -2.414264   -1.017071    4.041683
     51          6           0       -0.995303   -2.504465    3.305290
     52          1           0       -0.923654   -3.000761    4.281473
     53          1           0       -0.152145   -1.803530    3.239402
     54          6           0       -0.816207   -3.596857    2.206603
     55          1           0       -1.566241   -4.385798    2.339928
     56          1           0        0.177061   -4.050228    2.298252
     57          6           0       -0.944749   -2.974411    0.829955
     58          8           0       -0.004627   -2.191711    0.413561
     59          7           0       -2.061584   -3.190591    0.125424
     60          1           0       -2.343468   -2.602807   -0.685596
     61          1           0       -2.772121   -3.806576    0.502498
     62         30           0        0.561875   -0.841317   -0.935261
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1721605      0.1086375      0.0926564
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2965.4004484191 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19714 LenP2D=   74257.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001239    0.000561    0.000264 Ang=  -0.16 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48720217     A.U. after   10 cycles
            NFock= 10  Conv=0.46D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19714 LenP2D=   74257.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000074063    0.000025642   -0.000095084
      3        6           0.000036099   -0.000001115    0.000006533
      4        6          -0.000030773    0.000084922    0.000001767
      5        8           0.000097708   -0.000017642    0.000025141
      6        8          -0.000079639   -0.000043118   -0.000074000
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000024120   -0.000015233    0.000062211
      9        6           0.000065621   -0.000020209    0.000074755
     10        6          -0.000041925    0.000003263   -0.000087455
     11        7          -0.000004956    0.000013007   -0.000003542
     12        6           0.000058421    0.000104338   -0.000099295
     13        7          -0.000192685    0.000052170    0.000107003
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000028697    0.000081788   -0.000016469
     16        6          -0.000078724   -0.000004590   -0.000012329
     17        6          -0.000064159   -0.000073539    0.000107412
     18        7           0.000056823    0.000021422   -0.000055067
     19        6          -0.000012684    0.000001807    0.000063349
     20        7           0.000092918    0.000060052   -0.000045549
     21        1          -0.000110116   -0.000123669    0.000107290
     22        1           0.000009553   -0.000010983    0.000016242
     23        1           0.000021940   -0.000008372    0.000006565
     24        1          -0.000016880    0.000016626   -0.000006684
     25        1          -0.000015619    0.000004768   -0.000015254
     26        1           0.000002904   -0.000015099   -0.000025423
     27        1          -0.000006679    0.000022602   -0.000014674
     28        1          -0.000027608   -0.000023662    0.000006697
     29        1           0.000015912   -0.000021399   -0.000035774
     30        1           0.000055203   -0.000020641    0.000029842
     31        1           0.000016908    0.000006953   -0.000036569
     32        1           0.000017111    0.000007418    0.000012325
     33        1          -0.000001130    0.000022122   -0.000087819
     34        1          -0.000008706   -0.000011724    0.000006376
     35        1           0.000047991   -0.000047299    0.000063971
     36        1           0.000005588    0.000028134   -0.000013036
     37        1           0.000005936    0.000025443    0.000004007
     38        1           0.000002914    0.000005713    0.000003585
     39        1           0.000009933   -0.000013830   -0.000003670
     40        1           0.000009524   -0.000011765   -0.000000221
     41        1          -0.000013520    0.000012344   -0.000000446
     42        1          -0.000006410   -0.000015090   -0.000016678
     43        1           0.000010413    0.000005350   -0.000000082
     44        8          -0.000120412    0.000141428    0.000180905
     45        1           0.000031136   -0.000057694   -0.000091528
     46        1           0.000032042    0.000007739   -0.000128221
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000009208    0.000021151   -0.000045001
     49        1          -0.000105646   -0.000016076   -0.000013350
     50        1           0.000006387    0.000011265    0.000006858
     51        6           0.000094390    0.000101998   -0.000031849
     52        1           0.000040798   -0.000039862    0.000119689
     53        1           0.000041728   -0.000024384    0.000031384
     54        6          -0.000046564   -0.000003172   -0.000028434
     55        1          -0.000054221   -0.000082580    0.000002778
     56        1           0.000019026   -0.000019350    0.000028849
     57        6           0.000131571    0.000483100   -0.000208493
     58        8          -0.000091408   -0.000514508   -0.000042288
     59        7           0.000182068   -0.000114201    0.000412155
     60        1          -0.000005948    0.000149426   -0.000137779
     61        1          -0.000040507   -0.000075441    0.000044234
     62       30          -0.000086556    0.000031318    0.000067210
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000514508 RMS     0.000083552

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000315756 RMS     0.000068728
 Search for a local minimum.
 Step number 108 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   82   83   84   85   86
                                                     87   88   89   90   91
                                                     92   93   94   95   96
                                                     97   98   99  100  101
                                                    103  104  102  105  106
                                                    107  108
 DE= -2.12D-06 DEPred=-3.51D-06 R= 6.04D-01
 TightC=F SS=  1.41D+00  RLast= 8.22D-02 DXNew= 2.8215D-01 2.4671D-01
 Trust test= 6.04D-01 RLast= 8.22D-02 DXMaxT set to 2.47D-01
 ITU=  1  1 -1  0  0 -1  1  1  1  1 -1 -1 -1  0  1  1  0  0  0  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0 -1  0  0  0  0
 ITU=  0  0 -1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0 -1  1  1  1  0  1  0  1  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1  1
     Eigenvalues ---    0.00037   0.00046   0.00101   0.00212   0.00229
     Eigenvalues ---    0.00247   0.00267   0.00284   0.00313   0.00333
     Eigenvalues ---    0.00421   0.00627   0.00730   0.00892   0.01079
     Eigenvalues ---    0.01258   0.01481   0.01591   0.01687   0.01793
     Eigenvalues ---    0.02092   0.02185   0.02252   0.02368   0.02388
     Eigenvalues ---    0.02610   0.02674   0.02764   0.02881   0.03092
     Eigenvalues ---    0.03303   0.03363   0.03709   0.03800   0.03878
     Eigenvalues ---    0.03971   0.04067   0.04291   0.04391   0.04564
     Eigenvalues ---    0.04628   0.04683   0.04822   0.05067   0.05203
     Eigenvalues ---    0.05285   0.05325   0.05368   0.05438   0.05466
     Eigenvalues ---    0.05487   0.05511   0.05586   0.05598   0.05620
     Eigenvalues ---    0.05702   0.05760   0.06422   0.07573   0.08395
     Eigenvalues ---    0.08631   0.08700   0.08923   0.09064   0.09386
     Eigenvalues ---    0.09500   0.09761   0.10949   0.11638   0.12352
     Eigenvalues ---    0.12478   0.12793   0.12810   0.12957   0.13207
     Eigenvalues ---    0.13421   0.13773   0.14919   0.15168   0.15432
     Eigenvalues ---    0.15699   0.15843   0.15915   0.15945   0.15974
     Eigenvalues ---    0.15991   0.16003   0.16009   0.16036   0.16050
     Eigenvalues ---    0.16057   0.16086   0.16128   0.16192   0.16335
     Eigenvalues ---    0.16544   0.16740   0.16800   0.17582   0.18848
     Eigenvalues ---    0.19752   0.20448   0.20628   0.21654   0.22473
     Eigenvalues ---    0.22772   0.23006   0.23064   0.23508   0.23941
     Eigenvalues ---    0.24370   0.24694   0.25065   0.26259   0.26891
     Eigenvalues ---    0.27662   0.28451   0.28951   0.29366   0.29633
     Eigenvalues ---    0.29911   0.30916   0.32445   0.32637   0.33482
     Eigenvalues ---    0.34484   0.35639   0.36315   0.36677   0.36822
     Eigenvalues ---    0.36950   0.36989   0.37125   0.37179   0.37205
     Eigenvalues ---    0.37205   0.37218   0.37222   0.37230   0.37235
     Eigenvalues ---    0.37241   0.37246   0.37249   0.37261   0.37272
     Eigenvalues ---    0.37274   0.37294   0.37364   0.37416   0.37457
     Eigenvalues ---    0.37702   0.37794   0.38159   0.39646   0.41566
     Eigenvalues ---    0.43376   0.44087   0.46792   0.47122   0.47534
     Eigenvalues ---    0.47710   0.47821   0.48760   0.50089   0.50979
     Eigenvalues ---    0.55584   0.57458   0.59517   0.60025   0.60628
     Eigenvalues ---    0.62063   0.67217   0.83762   1.665011000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   108  107  106  105
 RFO step:  Lambda=-1.96607165D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    0.82327    0.11359    0.02046    0.04268
 Iteration  1 RMS(Cart)=  0.00997037 RMS(Int)=  0.00003225
 Iteration  2 RMS(Cart)=  0.00005178 RMS(Int)=  0.00000214
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000214
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438  -0.00007   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105  -0.00006   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734  -0.00004   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383   0.00002   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00004   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691   0.00006   0.00000   0.00000   0.00000   3.25691
   X14       10.67115   0.00002   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00007   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00001   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00006   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00005   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00010   0.00000   0.00000   0.00000   6.28752
    R1        2.92095   0.00019   0.00000   0.00027   0.00027   2.92122
    R2        2.07351   0.00018   0.00002   0.00018   0.00020   2.07372
    R3        2.07450   0.00000   0.00002  -0.00003  -0.00001   2.07449
    R4        2.07225   0.00002  -0.00001  -0.00005  -0.00006   2.07219
    R5        2.94315   0.00002  -0.00005   0.00025   0.00021   2.94336
    R6        2.07560   0.00002   0.00000   0.00004   0.00004   2.07564
    R7        2.07626  -0.00001   0.00000   0.00004   0.00003   2.07629
    R8        2.86892  -0.00007   0.00002  -0.00024  -0.00022   2.86871
    R9        2.06943   0.00000   0.00000  -0.00003  -0.00003   2.06940
   R10        2.07134   0.00002   0.00001  -0.00010  -0.00009   2.07125
   R11        2.52532   0.00001  -0.00010   0.00011   0.00001   2.52533
   R12        2.39513   0.00003   0.00009   0.00017   0.00026   2.39540
   R13        2.14351  -0.00007   0.00051  -0.00076  -0.00025   2.14326
   R14        6.86236   0.00001  -0.00190   0.00325   0.00134   6.86370
   R15        2.92093  -0.00010  -0.00001  -0.00017  -0.00018   2.92075
   R16        2.07187   0.00004   0.00001   0.00003   0.00005   2.07192
   R17        2.07047  -0.00002   0.00005  -0.00019  -0.00013   2.07034
   R18        2.07712   0.00006  -0.00003   0.00012   0.00009   2.07721
   R19        2.83814  -0.00011  -0.00007  -0.00004  -0.00011   2.83803
   R20        2.06993   0.00002   0.00000   0.00002   0.00002   2.06995
   R21        2.07841   0.00001   0.00000   0.00001   0.00002   2.07843
   R22        2.61631   0.00000   0.00002  -0.00001   0.00001   2.61632
   R23        2.65341  -0.00003  -0.00003   0.00003   0.00000   2.65341
   R24        2.65511   0.00002   0.00000  -0.00003  -0.00002   2.65509
   R25        2.03885   0.00008   0.00002   0.00004   0.00005   2.03891
   R26        2.58528  -0.00007  -0.00010   0.00006  -0.00005   2.58523
   R27        1.91230   0.00000   0.00000  -0.00001  -0.00001   1.91230
   R28        2.53644   0.00000   0.00000   0.00003   0.00003   2.53647
   R29        2.03574   0.00009   0.00002   0.00012   0.00014   2.03589
   R30        3.92036  -0.00001  -0.00034   0.00026  -0.00008   3.92028
   R31        2.93953  -0.00002   0.00004  -0.00009  -0.00005   2.93948
   R32        2.07360   0.00003  -0.00003   0.00007   0.00004   2.07364
   R33        2.07222   0.00000  -0.00003   0.00009   0.00006   2.07228
   R34        2.07100   0.00001   0.00002  -0.00009  -0.00007   2.07093
   R35        2.84118   0.00002  -0.00001   0.00001   0.00000   2.84118
   R36        2.07061   0.00000   0.00000   0.00002   0.00002   2.07063
   R37        2.07625   0.00001   0.00000   0.00002   0.00001   2.07626
   R38        2.61912   0.00008   0.00001   0.00008   0.00009   2.61921
   R39        2.65309   0.00002   0.00000   0.00005   0.00004   2.65313
   R40        2.65390   0.00004   0.00002  -0.00005  -0.00004   2.65387
   R41        2.03759   0.00000   0.00000  -0.00001  -0.00001   2.03757
   R42        2.58831  -0.00006  -0.00002  -0.00003  -0.00006   2.58826
   R43        1.91414   0.00000   0.00000   0.00000   0.00000   1.91414
   R44        2.53670  -0.00003  -0.00001   0.00005   0.00003   2.53673
   R45        2.03788   0.00000   0.00000   0.00000   0.00000   2.03787
   R46        3.92263   0.00003  -0.00003  -0.00008  -0.00012   3.92251
   R47        1.83701   0.00014   0.00002   0.00004   0.00007   1.83707
   R48        2.45503  -0.00009  -0.00108   0.00103  -0.00005   2.45498
   R49        3.64982   0.00007   0.00018  -0.00034  -0.00016   3.64966
   R50        2.06722   0.00005   0.00002  -0.00006  -0.00004   2.06718
   R51        2.07559   0.00010  -0.00001   0.00007   0.00006   2.07564
   R52        2.07284   0.00001  -0.00002   0.00000  -0.00001   2.07282
   R53        2.92149   0.00015   0.00005   0.00009   0.00014   2.92163
   R54        2.07386   0.00012   0.00002   0.00010   0.00012   2.07398
   R55        2.07575   0.00002   0.00001  -0.00003  -0.00002   2.07573
   R56        2.94731  -0.00002   0.00002  -0.00003  -0.00002   2.94729
   R57        2.07247   0.00010   0.00002   0.00006   0.00008   2.07254
   R58        2.07055   0.00003   0.00001  -0.00002  -0.00001   2.07054
   R59        2.86536   0.00002   0.00007  -0.00001   0.00005   2.86542
   R60        2.44194  -0.00032  -0.00007  -0.00005  -0.00012   2.44182
   R61        2.52858  -0.00030  -0.00006   0.00000  -0.00005   2.52852
   R62        3.76231   0.00010  -0.00011   0.00012   0.00002   3.76233
   R63        1.96632   0.00020   0.00012   0.00010   0.00022   1.96653
   R64        1.91459   0.00009   0.00002   0.00000   0.00003   1.91462
    A1        1.93959   0.00011   0.00004   0.00023   0.00026   1.93986
    A2        1.93084   0.00001   0.00001   0.00001   0.00002   1.93086
    A3        1.93437  -0.00002  -0.00001  -0.00021  -0.00021   1.93415
    A4        1.88624  -0.00006  -0.00003   0.00001  -0.00002   1.88622
    A5        1.88482  -0.00004   0.00001  -0.00027  -0.00025   1.88456
    A6        1.88610  -0.00001  -0.00003   0.00023   0.00020   1.88630
    A7        1.99435   0.00005  -0.00004  -0.00004  -0.00008   1.99428
    A8        1.91119  -0.00001  -0.00001   0.00014   0.00013   1.91132
    A9        1.91494  -0.00001   0.00001  -0.00006  -0.00005   1.91489
   A10        1.87400  -0.00001   0.00005   0.00002   0.00007   1.87407
   A11        1.90016  -0.00003   0.00001  -0.00006  -0.00005   1.90011
   A12        1.86448   0.00000  -0.00001   0.00000  -0.00002   1.86446
   A13        1.96061  -0.00012  -0.00005  -0.00070  -0.00076   1.95985
   A14        1.91651   0.00005   0.00006  -0.00020  -0.00014   1.91637
   A15        1.90265   0.00003   0.00001   0.00012   0.00013   1.90278
   A16        1.88336   0.00002   0.00002  -0.00002   0.00000   1.88336
   A17        1.89789   0.00005  -0.00001   0.00049   0.00048   1.89838
   A18        1.90195  -0.00002  -0.00003   0.00035   0.00032   1.90227
   A19        2.02013   0.00000   0.00000   0.00016   0.00016   2.02028
   A20        2.12429  -0.00003  -0.00009  -0.00019  -0.00028   2.12401
   A21        2.13815   0.00002   0.00009   0.00000   0.00009   2.13825
   A22        2.01770   0.00006   0.00022  -0.00033  -0.00011   2.01759
   A23        1.48009  -0.00003  -0.00004  -0.00039  -0.00043   1.47966
   A24        1.94274   0.00001  -0.00002   0.00009   0.00006   1.94280
   A25        1.92428  -0.00005   0.00000  -0.00016  -0.00016   1.92412
   A26        1.95728  -0.00003   0.00002  -0.00017  -0.00015   1.95713
   A27        1.88410   0.00002  -0.00003   0.00012   0.00009   1.88419
   A28        1.88965   0.00001   0.00000  -0.00009  -0.00009   1.88955
   A29        1.86252   0.00004   0.00004   0.00023   0.00027   1.86279
   A30        1.96906  -0.00010  -0.00016   0.00013  -0.00004   1.96902
   A31        1.91746   0.00003   0.00003   0.00002   0.00006   1.91752
   A32        1.90972   0.00003   0.00006  -0.00007  -0.00001   1.90972
   A33        1.88773   0.00003   0.00005  -0.00007  -0.00001   1.88772
   A34        1.92095   0.00002   0.00005  -0.00011  -0.00006   1.92089
   A35        1.85539  -0.00002  -0.00004   0.00010   0.00006   1.85545
   A36        2.30778  -0.00003   0.00013  -0.00021  -0.00008   2.30770
   A37        2.14156  -0.00006  -0.00016   0.00012  -0.00005   2.14152
   A38        1.83384   0.00009   0.00003   0.00009   0.00012   1.83396
   A39        1.90884  -0.00012  -0.00006  -0.00009  -0.00016   1.90868
   A40        2.25384   0.00004   0.00002  -0.00001   0.00001   2.25385
   A41        2.11987   0.00008   0.00005   0.00008   0.00013   2.11999
   A42        1.90105  -0.00002   0.00001  -0.00006  -0.00005   1.90100
   A43        2.18630   0.00002   0.00000   0.00005   0.00005   2.18635
   A44        2.19534   0.00000  -0.00001   0.00000  -0.00001   2.19532
   A45        1.91418  -0.00001   0.00000  -0.00004  -0.00004   1.91414
   A46        2.16735   0.00000   0.00007   0.00001   0.00008   2.16743
   A47        2.20165   0.00001  -0.00007   0.00003  -0.00004   2.20161
   A48        1.86684   0.00006   0.00002   0.00009   0.00012   1.86696
   A49        2.20877  -0.00004   0.00024  -0.00046  -0.00021   2.20855
   A50        2.19954  -0.00003  -0.00026   0.00016  -0.00010   2.19943
   A51        1.94746   0.00001  -0.00001  -0.00001  -0.00002   1.94744
   A52        1.93400   0.00003  -0.00002   0.00004   0.00003   1.93402
   A53        1.92219   0.00000  -0.00002   0.00002   0.00000   1.92219
   A54        1.88726  -0.00002   0.00006  -0.00015  -0.00009   1.88718
   A55        1.88271  -0.00001   0.00000   0.00008   0.00008   1.88279
   A56        1.88834  -0.00002  -0.00001   0.00001   0.00000   1.88834
   A57        1.96378   0.00001  -0.00005  -0.00013  -0.00018   1.96360
   A58        1.90814   0.00001   0.00001  -0.00004  -0.00003   1.90811
   A59        1.91213  -0.00001   0.00002   0.00007   0.00010   1.91223
   A60        1.89516  -0.00001   0.00005   0.00001   0.00006   1.89522
   A61        1.92429   0.00000   0.00000   0.00003   0.00004   1.92433
   A62        1.85713  -0.00001  -0.00004   0.00007   0.00003   1.85716
   A63        2.30263   0.00007   0.00004  -0.00007  -0.00004   2.30259
   A64        2.15029  -0.00012  -0.00006  -0.00013  -0.00020   2.15009
   A65        1.82702   0.00005   0.00002   0.00015   0.00017   1.82718
   A66        1.91569  -0.00009  -0.00003  -0.00015  -0.00019   1.91551
   A67        2.24424   0.00006   0.00004   0.00000   0.00005   2.24428
   A68        2.12312   0.00004  -0.00001   0.00016   0.00015   2.12327
   A69        1.90482  -0.00003   0.00000  -0.00012  -0.00012   1.90470
   A70        2.18890   0.00003   0.00001   0.00011   0.00012   2.18901
   A71        2.18936   0.00000   0.00000   0.00001   0.00000   2.18937
   A72        1.91392   0.00004   0.00000   0.00004   0.00004   1.91396
   A73        2.17336  -0.00003   0.00000  -0.00002  -0.00001   2.17334
   A74        2.19578  -0.00001   0.00000  -0.00003  -0.00003   2.19575
   A75        1.86319   0.00004   0.00002   0.00009   0.00011   1.86329
   A76        2.19185   0.00002  -0.00026   0.00129   0.00103   2.19288
   A77        2.15987  -0.00005  -0.00008  -0.00070  -0.00078   2.15909
   A78        2.00490  -0.00009  -0.00046   0.00029  -0.00017   2.00474
   A79        2.22522   0.00004  -0.00007   0.00035   0.00031   2.22552
   A80        1.96716   0.00010  -0.00003   0.00006   0.00004   1.96720
   A81        1.04740   0.00010   0.00121  -0.00220  -0.00099   1.04641
   A82        3.00576  -0.00013   0.00019   0.00003   0.00022   3.00598
   A83        1.88509  -0.00004  -0.00004  -0.00013  -0.00017   1.88492
   A84        1.88172   0.00000  -0.00001   0.00008   0.00006   1.88178
   A85        1.95279   0.00000  -0.00001   0.00011   0.00010   1.95290
   A86        1.87497  -0.00002   0.00003  -0.00006  -0.00003   1.87494
   A87        1.94188   0.00007   0.00002   0.00011   0.00013   1.94201
   A88        1.92452  -0.00002   0.00000  -0.00011  -0.00011   1.92441
   A89        1.91712   0.00009  -0.00005   0.00020   0.00015   1.91728
   A90        1.91372   0.00012   0.00013   0.00013   0.00026   1.91398
   A91        1.99089  -0.00029  -0.00002  -0.00033  -0.00036   1.99053
   A92        1.86692  -0.00007  -0.00002  -0.00021  -0.00023   1.86669
   A93        1.87797   0.00009   0.00002   0.00009   0.00011   1.87808
   A94        1.89288   0.00007  -0.00005   0.00011   0.00006   1.89294
   A95        1.91738   0.00002   0.00003   0.00004   0.00006   1.91744
   A96        1.91239   0.00010   0.00001   0.00001   0.00002   1.91241
   A97        1.92017  -0.00022  -0.00011   0.00009  -0.00001   1.92016
   A98        1.88824  -0.00004  -0.00001  -0.00006  -0.00007   1.88817
   A99        1.92592   0.00007   0.00007   0.00000   0.00007   1.92599
   A100       1.89933   0.00008   0.00000  -0.00008  -0.00007   1.89925
   A101       2.07091   0.00007  -0.00003  -0.00029  -0.00032   2.07059
   A102       2.07428  -0.00026  -0.00003  -0.00045  -0.00048   2.07380
   A103       2.13582   0.00019   0.00006   0.00076   0.00082   2.13663
   A104       2.56102   0.00031   0.00031  -0.00211  -0.00180   2.55921
   A105       2.14747  -0.00004   0.00002   0.00008   0.00009   2.14757
   A106       2.08016  -0.00001  -0.00008   0.00008   0.00000   2.08016
   A107       2.03035   0.00005  -0.00002   0.00000  -0.00002   2.03033
   A108       1.73080   0.00004   0.00037   0.00015   0.00051   1.73131
   A109       1.87260  -0.00015  -0.00036   0.00113   0.00077   1.87337
   A110       1.80080   0.00004   0.00060  -0.00148  -0.00088   1.79992
   A111       1.98673  -0.00009   0.00003  -0.00162  -0.00159   1.98514
   A112       1.88606  -0.00011  -0.00026   0.00125   0.00099   1.88706
   A113       2.13305   0.00025  -0.00019   0.00051   0.00032   2.13336
    D1       -0.95376  -0.00002  -0.00081  -0.00108  -0.00189  -0.95564
    D2        1.14889   0.00000  -0.00078  -0.00097  -0.00175   1.14714
    D3       -3.09318  -0.00001  -0.00080  -0.00093  -0.00173  -3.09491
    D4       -3.04917  -0.00002  -0.00080  -0.00125  -0.00204  -3.05121
    D5       -0.94652  -0.00001  -0.00077  -0.00114  -0.00191  -0.94843
    D6        1.09460  -0.00002  -0.00079  -0.00110  -0.00189   1.09271
    D7        1.14221   0.00000  -0.00077  -0.00140  -0.00217   1.14003
    D8       -3.03833   0.00002  -0.00074  -0.00130  -0.00204  -3.04037
    D9       -0.99721   0.00001  -0.00076  -0.00125  -0.00202  -0.99923
   D10       -1.02585   0.00002  -0.00009   0.00064   0.00055  -1.02530
   D11        1.07008  -0.00001  -0.00006   0.00001  -0.00005   1.07003
   D12       -3.13064   0.00001  -0.00006   0.00039   0.00034  -3.13030
   D13        3.13410   0.00000  -0.00008   0.00047   0.00038   3.13448
   D14       -1.05316  -0.00002  -0.00006  -0.00016  -0.00022  -1.05338
   D15        1.02931   0.00000  -0.00005   0.00022   0.00017   1.02948
   D16        1.12160   0.00002  -0.00010   0.00049   0.00039   1.12199
   D17       -3.06566   0.00000  -0.00007  -0.00014  -0.00021  -3.06586
   D18       -0.98319   0.00002  -0.00006   0.00024   0.00018  -0.98300
   D19       -1.32531   0.00000   0.00077  -0.01029  -0.00952  -1.33483
   D20        1.77965  -0.00002   0.00077  -0.01128  -0.01051   1.76914
   D21        2.84283   0.00000   0.00072  -0.00959  -0.00887   2.83396
   D22       -0.33540  -0.00002   0.00072  -0.01057  -0.00985  -0.34525
   D23        0.78222  -0.00001   0.00074  -0.01026  -0.00951   0.77270
   D24       -2.39601  -0.00003   0.00075  -0.01125  -0.01050  -2.40651
   D25        3.12008  -0.00007   0.00017  -0.00168  -0.00151   3.11857
   D26        0.01544  -0.00005   0.00017  -0.00067  -0.00051   0.01493
   D27        2.99224   0.00010  -0.00032   0.00157   0.00125   2.99349
   D28       -0.18848   0.00008  -0.00032   0.00051   0.00020  -0.18828
   D29       -1.50444  -0.00015   0.00066   0.00049   0.00115  -1.50329
   D30        1.06046  -0.00017  -0.00050   0.00178   0.00127   1.06173
   D31       -0.98975   0.00000  -0.00051   0.00013  -0.00038  -0.99014
   D32        1.11797  -0.00001  -0.00052   0.00014  -0.00038   1.11759
   D33       -3.13448   0.00001  -0.00051   0.00024  -0.00028  -3.13476
   D34       -3.08018  -0.00001  -0.00046   0.00003  -0.00043  -3.08061
   D35       -0.97246  -0.00001  -0.00047   0.00004  -0.00043  -0.97289
   D36        1.05827   0.00001  -0.00046   0.00013  -0.00032   1.05795
   D37        1.13027   0.00000  -0.00052  -0.00005  -0.00056   1.12971
   D38       -3.04519  -0.00001  -0.00053  -0.00004  -0.00056  -3.04576
   D39       -1.01446   0.00001  -0.00052   0.00006  -0.00046  -1.01492
   D40        2.37171  -0.00002  -0.00185  -0.00264  -0.00449   2.36722
   D41       -0.76675  -0.00002  -0.00156  -0.00264  -0.00420  -0.77094
   D42        0.24711  -0.00002  -0.00183  -0.00271  -0.00454   0.24257
   D43       -2.89135  -0.00002  -0.00154  -0.00270  -0.00424  -2.89559
   D44       -1.77301  -0.00003  -0.00184  -0.00273  -0.00457  -1.77758
   D45        1.37171  -0.00003  -0.00155  -0.00272  -0.00427   1.36744
   D46        3.13944   0.00000   0.00043  -0.00002   0.00041   3.13985
   D47       -0.04074   0.00002   0.00058  -0.00061  -0.00003  -0.04077
   D48       -0.00488   0.00000   0.00018  -0.00003   0.00015  -0.00473
   D49        3.09812   0.00002   0.00032  -0.00061  -0.00029   3.09783
   D50        3.13935   0.00002  -0.00032   0.00002  -0.00029   3.13905
   D51        0.03028   0.00000  -0.00038   0.00032  -0.00007   0.03021
   D52        0.00016   0.00002  -0.00009   0.00003  -0.00006   0.00009
   D53       -3.10891   0.00000  -0.00016   0.00032   0.00016  -3.10875
   D54        0.00790  -0.00003  -0.00020   0.00002  -0.00018   0.00772
   D55       -3.00366   0.00002  -0.00025   0.00166   0.00141  -3.00225
   D56       -3.09860  -0.00004  -0.00033   0.00055   0.00022  -3.09838
   D57        0.17303   0.00001  -0.00038   0.00219   0.00181   0.17484
   D58        0.00485  -0.00004  -0.00003  -0.00002  -0.00005   0.00480
   D59       -3.13477  -0.00002  -0.00005   0.00073   0.00067  -3.13409
   D60        3.11371  -0.00002   0.00004  -0.00031  -0.00027   3.11344
   D61       -0.02590   0.00000   0.00002   0.00043   0.00045  -0.02546
   D62       -0.00774   0.00004   0.00014   0.00000   0.00014  -0.00761
   D63        3.00470  -0.00001   0.00024  -0.00169  -0.00145   3.00324
   D64        3.13182   0.00002   0.00016  -0.00076  -0.00060   3.13122
   D65       -0.13892  -0.00003   0.00026  -0.00245  -0.00219  -0.14111
   D66        2.07009  -0.00006   0.00174  -0.01212  -0.01038   2.05971
   D67       -0.00009   0.00008   0.00168  -0.01079  -0.00912  -0.00921
   D68       -2.27364  -0.00015   0.00174  -0.01114  -0.00940  -2.28304
   D69       -0.91754   0.00000   0.00165  -0.01016  -0.00851  -0.92604
   D70       -2.98772   0.00013   0.00159  -0.00883  -0.00725  -2.99496
   D71        1.02192  -0.00010   0.00165  -0.00918  -0.00753   1.01439
   D72       -1.05634   0.00000   0.00008  -0.00006   0.00001  -1.05633
   D73        3.11968  -0.00001   0.00004   0.00004   0.00008   3.11976
   D74        1.09080   0.00000   0.00006  -0.00006   0.00000   1.09080
   D75        1.04774   0.00000   0.00013  -0.00023  -0.00009   1.04765
   D76       -1.05943   0.00000   0.00009  -0.00012  -0.00003  -1.05945
   D77       -3.08831   0.00000   0.00012  -0.00022  -0.00010  -3.08842
   D78        3.13649   0.00000   0.00009  -0.00017  -0.00008   3.13640
   D79        1.02932   0.00000   0.00005  -0.00007  -0.00002   1.02930
   D80       -0.99957   0.00000   0.00008  -0.00017  -0.00009  -0.99966
   D81       -1.66700  -0.00001   0.00077   0.00275   0.00353  -1.66347
   D82        1.37404  -0.00001   0.00065   0.00186   0.00251   1.37655
   D83        0.44760   0.00000   0.00079   0.00263   0.00341   0.45101
   D84       -2.79454   0.00001   0.00067   0.00173   0.00239  -2.79215
   D85        2.47588  -0.00001   0.00077   0.00273   0.00350   2.47938
   D86       -0.76627  -0.00001   0.00065   0.00183   0.00249  -0.76378
   D87        3.03959  -0.00001  -0.00009  -0.00080  -0.00090   3.03869
   D88       -0.11993   0.00000  -0.00026  -0.00020  -0.00046  -0.12039
   D89       -0.01507  -0.00001   0.00002  -0.00002   0.00000  -0.01507
   D90        3.10860   0.00001  -0.00015   0.00059   0.00043   3.10904
   D91       -3.05563   0.00001   0.00011   0.00061   0.00073  -3.05490
   D92        0.10082   0.00000   0.00001   0.00115   0.00116   0.10198
   D93        0.00869   0.00002   0.00002  -0.00008  -0.00006   0.00863
   D94       -3.11805   0.00001  -0.00008   0.00045   0.00037  -3.11767
   D95        0.01611   0.00000  -0.00005   0.00011   0.00006   0.01617
   D96       -2.74590   0.00001   0.00080  -0.00146  -0.00066  -2.74656
   D97       -3.10903  -0.00002   0.00011  -0.00044  -0.00034  -3.10936
   D98        0.41215   0.00000   0.00096  -0.00201  -0.00106   0.41109
   D99        0.00108  -0.00002  -0.00005   0.00016   0.00010   0.00118
   D100       3.12558   0.00000   0.00024  -0.00034  -0.00010   3.12547
   D101       3.12781  -0.00001   0.00005  -0.00038  -0.00033   3.12748
   D102      -0.03088   0.00000   0.00034  -0.00087  -0.00053  -0.03141
   D103      -0.01035   0.00001   0.00006  -0.00016  -0.00010  -0.01045
   D104       2.76038   0.00001  -0.00081   0.00191   0.00109   2.76147
   D105      -3.13457   0.00000  -0.00023   0.00034   0.00011  -3.13447
   D106      -0.36385   0.00000  -0.00111   0.00241   0.00130  -0.36255
   D107       1.18724   0.00005  -0.00011  -0.00140  -0.00151   1.18573
   D108      -3.11316  -0.00014  -0.00031  -0.00061  -0.00092  -3.11409
   D109      -0.68358   0.00002  -0.00084  -0.00018  -0.00102  -0.68460
   D110      -1.51348   0.00005   0.00087  -0.00349  -0.00262  -1.51611
   D111       0.46930  -0.00014   0.00066  -0.00270  -0.00204   0.46726
   D112       2.89888   0.00002   0.00013  -0.00227  -0.00213   2.89675
   D113      -0.81617   0.00006   0.00048  -0.00113  -0.00065  -0.81682
   D114       1.85641   0.00022  -0.00088   0.00070  -0.00019   1.85622
   D115       2.94567   0.00000  -0.00230   0.00348   0.00118   2.94685
   D116       0.20336  -0.00013  -0.00115   0.00185   0.00070   0.20407
   D117       2.88405  -0.00006   0.00060   0.00336   0.00396   2.88800
   D118       0.98760   0.00002   0.00035   0.00331   0.00367   0.99127
   D119      -1.32954   0.00003   0.00097   0.00268   0.00365  -1.32589
   D120      -0.71821   0.00006  -0.00084   0.00521   0.00436  -0.71385
   D121      -2.61466   0.00014  -0.00109   0.00516   0.00407  -2.61059
   D122       1.35139   0.00015  -0.00047   0.00452   0.00405   1.35544
   D123       3.06873   0.00001   0.00033   0.00064   0.00097   3.06970
   D124       1.02190  -0.00003   0.00032   0.00069   0.00101   1.02291
   D125      -1.10467   0.00000   0.00030   0.00067   0.00098  -1.10370
   D126      -1.10404   0.00002   0.00030   0.00061   0.00092  -1.10312
   D127       3.13232  -0.00002   0.00028   0.00067   0.00095   3.13327
   D128       1.00574   0.00001   0.00027   0.00065   0.00092   1.00667
   D129       0.97457   0.00003   0.00035   0.00054   0.00090   0.97547
   D130      -1.07226  -0.00001   0.00033   0.00060   0.00093  -1.07133
   D131       3.08435   0.00001   0.00032   0.00058   0.00090   3.08525
   D132      -1.14091   0.00003   0.00035   0.00049   0.00084  -1.14008
   D133       3.07010   0.00000   0.00034   0.00054   0.00087   3.07097
   D134       0.98264  -0.00002   0.00039   0.00057   0.00095   0.98360
   D135       0.99052   0.00002   0.00028   0.00059   0.00088   0.99140
   D136      -1.08165   0.00000   0.00027   0.00064   0.00091  -1.08074
   D137       3.11407  -0.00002   0.00032   0.00067   0.00100   3.11507
   D138       3.00426   0.00003   0.00024   0.00046   0.00070   3.00495
   D139       0.93209   0.00000   0.00023   0.00050   0.00073   0.93282
   D140      -1.15537  -0.00002   0.00028   0.00054   0.00081  -1.15456
   D141       1.22708   0.00009   0.00009  -0.00088  -0.00080   1.22628
   D142      -1.84527   0.00008   0.00007  -0.00120  -0.00113  -1.84640
   D143      -2.93764   0.00002   0.00010  -0.00078  -0.00068  -2.93833
   D144       0.27319   0.00001   0.00008  -0.00109  -0.00101   0.27218
   D145      -0.86831   0.00006   0.00013  -0.00090  -0.00077  -0.86909
   D146       2.34252   0.00005   0.00012  -0.00122  -0.00110   2.34142
   D147      -2.90977   0.00009  -0.00025  -0.00015  -0.00040  -2.91016
   D148       0.16001   0.00008  -0.00023   0.00012  -0.00011   0.15990
   D149       2.83242  -0.00003  -0.00033   0.00087   0.00054   2.83296
   D150      -0.06087  -0.00002   0.00007   0.00010   0.00018  -0.06070
   D151      -0.23723  -0.00003  -0.00034   0.00059   0.00025  -0.23698
   D152      -3.13052  -0.00002   0.00006  -0.00018  -0.00012  -3.13064
   D153       1.71956  -0.00002   0.00073  -0.00327  -0.00253   1.71703
   D154      -2.74172   0.00000   0.00129  -0.00328  -0.00199  -2.74371
   D155      -0.38452  -0.00001   0.00081  -0.00382  -0.00300  -0.38752
         Item               Value     Threshold  Converged?
 Maximum Force            0.000315     0.000450     YES
 RMS     Force            0.000069     0.000300     YES
 Maximum Displacement     0.053193     0.001800     NO 
 RMS     Displacement     0.009972     0.001200     NO 
 Predicted change in Energy=-2.111063D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.148132    0.760523    0.982631
      2          6           0       -4.517848    1.485861   -0.331457
      3          6           0       -4.649351    0.545746   -1.566318
      4          6           0       -3.368750   -0.219956   -1.846054
      5          8           0       -2.390839    0.478101   -2.431054
      6          8           0       -3.229677   -1.432657   -1.504297
      7          6           0       -1.298730    5.031616    1.762702
      8          6           0       -0.746079    4.561407    0.398028
      9          6           0       -0.251873    3.143528    0.427124
     10          6           0       -0.415825    2.082970   -0.447612
     11          7           0        0.536176    2.636189    1.472662
     12          6           0        0.822189    1.323282    1.215710
     13          7           0        0.262396    0.958326    0.051645
     14          6           0        6.035757    1.253920    1.186144
     15          6           0        5.965746   -0.192351    0.617814
     16          6           0        4.735840   -0.424433   -0.215218
     17          6           0        3.496053   -0.961795    0.093389
     18          7           0        4.613756    0.012513   -1.543872
     19          6           0        3.345247   -0.250840   -1.988243
     20          7           0        2.636711   -0.837073   -1.010340
     21          1           0       -4.855977   -0.049226    1.200499
     22          1           0       -4.161201    1.460877    1.827878
     23          1           0       -3.144226    0.324165    0.917794
     24          1           0       -5.479798    2.001418   -0.207774
     25          1           0       -3.768708    2.258868   -0.551567
     26          1           0       -5.447212   -0.184161   -1.393547
     27          1           0       -4.900542    1.146836   -2.447761
     28          1           0       -2.103270    4.375040    2.114476
     29          1           0       -1.703278    6.046288    1.678601
     30          1           0       -0.518463    5.065173    2.536214
     31          1           0       -1.528056    4.634751   -0.365495
     32          1           0        0.061748    5.235993    0.078594
     33          1           0       -0.986045    2.036621   -1.362390
     34          1           0        0.818087    3.153072    2.295697
     35          1           0        1.408085    0.693268    1.864154
     36          1           0        6.059797    2.002126    0.383818
     37          1           0        5.168428    1.464591    1.823245
     38          1           0        6.941969    1.378601    1.789640
     39          1           0        5.966026   -0.908333    1.447266
     40          1           0        6.869289   -0.400079    0.028217
     41          1           0        3.176194   -1.432486    1.009214
     42          1           0        5.350676    0.440966   -2.091034
     43          1           0        2.978563   -0.003602   -2.971785
     44          8           0       -0.279001   -0.695872   -2.667153
     45          1           0       -0.157294   -1.279017   -3.435385
     46          1           0       -1.427192   -0.090136   -2.617664
     47          6           0       -2.327989   -1.733150    3.206570
     48          1           0       -2.401409   -1.163068    2.275851
     49          1           0       -3.191864   -2.409447    3.259363
     50          1           0       -2.412876   -1.026086    4.040851
     51          6           0       -0.997329   -2.514709    3.300435
     52          1           0       -0.926341   -3.014052    4.275183
     53          1           0       -0.152662   -1.815428    3.236511
     54          6           0       -0.820975   -3.604116    2.198359
     55          1           0       -1.573181   -4.391492    2.328998
     56          1           0        0.171015   -4.060512    2.288782
     57          6           0       -0.947373   -2.976934    0.823631
     58          8           0       -0.005213   -2.194942    0.410724
     59          7           0       -2.064270   -3.189174    0.118055
     60          1           0       -2.344801   -2.598730   -0.691647
     61          1           0       -2.775995   -3.805076    0.493059
     62         30           0        0.562383   -0.841788   -0.934882
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1721316      0.1086837      0.0927078
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2965.6523804706 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19713 LenP2D=   74256.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001092    0.000406    0.000062 Ang=  -0.13 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48720518     A.U. after    9 cycles
            NFock=  9  Conv=0.70D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19713 LenP2D=   74256.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000040263   -0.000025476   -0.000031159
      3        6           0.000034304    0.000020687   -0.000013394
      4        6           0.000024392   -0.000064984    0.000072907
      5        8           0.000051492   -0.000027198    0.000025293
      6        8          -0.000035278    0.000009677   -0.000100704
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000005683   -0.000030257    0.000014031
      9        6           0.000059080    0.000005605    0.000045243
     10        6          -0.000018831    0.000012569   -0.000033035
     11        7          -0.000021563    0.000019126   -0.000015259
     12        6           0.000055900    0.000032488   -0.000095730
     13        7          -0.000166834    0.000008628    0.000083782
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000010302    0.000049484   -0.000002865
     16        6          -0.000059916    0.000023021    0.000018394
     17        6          -0.000000467   -0.000015044    0.000028818
     18        7           0.000012494   -0.000028861   -0.000009254
     19        6          -0.000036141    0.000014836    0.000048788
     20        7           0.000070985    0.000034442   -0.000068946
     21        1          -0.000060547   -0.000062534    0.000053525
     22        1           0.000003913    0.000005113    0.000015485
     23        1          -0.000003510   -0.000005458   -0.000002577
     24        1          -0.000005749    0.000002865   -0.000005140
     25        1          -0.000005894    0.000012005    0.000001221
     26        1          -0.000021120   -0.000007401   -0.000011790
     27        1          -0.000007349    0.000007913   -0.000011079
     28        1          -0.000013138   -0.000011113    0.000003810
     29        1          -0.000002497    0.000024706   -0.000018017
     30        1           0.000019594   -0.000010254    0.000012978
     31        1           0.000019526    0.000003668   -0.000028873
     32        1           0.000011193    0.000011518    0.000002717
     33        1           0.000007868    0.000020341   -0.000041417
     34        1          -0.000007758   -0.000005738    0.000008594
     35        1           0.000031446   -0.000017264    0.000029541
     36        1           0.000008664    0.000014697   -0.000001978
     37        1           0.000022563    0.000010112   -0.000008361
     38        1           0.000024346    0.000012249    0.000017637
     39        1           0.000017711   -0.000012330   -0.000003976
     40        1           0.000003902   -0.000007456    0.000004235
     41        1          -0.000005592    0.000011719   -0.000003646
     42        1          -0.000007025   -0.000005600   -0.000001366
     43        1           0.000003062   -0.000003728   -0.000001484
     44        8          -0.000092435    0.000121917    0.000123551
     45        1           0.000037569   -0.000040634   -0.000056026
     46        1           0.000015794    0.000017118   -0.000132898
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000009037    0.000025144   -0.000044239
     49        1          -0.000075101   -0.000019305   -0.000005298
     50        1          -0.000006812    0.000019926    0.000007790
     51        6           0.000025191    0.000058314   -0.000027793
     52        1           0.000020275   -0.000025277    0.000078699
     53        1           0.000041240   -0.000009238    0.000009862
     54        6          -0.000020200   -0.000026796    0.000009104
     55        1          -0.000040764   -0.000057639    0.000009619
     56        1           0.000027947   -0.000017770    0.000032446
     57        6           0.000112066    0.000362729   -0.000016052
     58        8          -0.000135532   -0.000476110   -0.000150729
     59        7           0.000147556    0.000037907    0.000130416
     60        1           0.000012030    0.000139780   -0.000022684
     61        1          -0.000021863   -0.000060252    0.000046422
     62       30          -0.000066736    0.000025972    0.000078649
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000476110 RMS     0.000062212

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000322655 RMS     0.000046298
 Search for a local minimum.
 Step number 109 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   84   85   86   87   88
                                                     89   90   91   92   93
                                                     94   95   96   97   98
                                                     99  100  101  103  104
                                                    102  105  106  107  108
                                                    109
 DE= -3.00D-06 DEPred=-2.11D-06 R= 1.42D+00
 TightC=F SS=  1.41D+00  RLast= 3.80D-02 DXNew= 4.1491D-01 1.1415D-01
 Trust test= 1.42D+00 RLast= 3.80D-02 DXMaxT set to 2.47D-01
 ITU=  1  1  1 -1  0  0 -1  1  1  1  1 -1 -1 -1  0  1  1  0  0  0
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0 -1  0  0  0
 ITU=  0  0  0 -1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0 -1  1  1  1  0  1  0  1  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1
     Eigenvalues ---    0.00037   0.00049   0.00114   0.00171   0.00222
     Eigenvalues ---    0.00246   0.00265   0.00287   0.00309   0.00337
     Eigenvalues ---    0.00415   0.00625   0.00682   0.00834   0.01076
     Eigenvalues ---    0.01292   0.01473   0.01537   0.01695   0.01786
     Eigenvalues ---    0.02085   0.02185   0.02255   0.02367   0.02398
     Eigenvalues ---    0.02613   0.02673   0.02760   0.02887   0.03057
     Eigenvalues ---    0.03303   0.03363   0.03705   0.03789   0.03900
     Eigenvalues ---    0.03958   0.04072   0.04298   0.04395   0.04547
     Eigenvalues ---    0.04632   0.04668   0.04793   0.05075   0.05210
     Eigenvalues ---    0.05286   0.05321   0.05397   0.05439   0.05467
     Eigenvalues ---    0.05506   0.05510   0.05580   0.05604   0.05642
     Eigenvalues ---    0.05732   0.05817   0.06410   0.07527   0.08340
     Eigenvalues ---    0.08636   0.08675   0.08942   0.09066   0.09390
     Eigenvalues ---    0.09502   0.09796   0.11015   0.11649   0.12397
     Eigenvalues ---    0.12461   0.12771   0.12793   0.12948   0.13214
     Eigenvalues ---    0.13435   0.13737   0.14907   0.15124   0.15403
     Eigenvalues ---    0.15712   0.15856   0.15922   0.15946   0.15982
     Eigenvalues ---    0.15988   0.16003   0.16016   0.16049   0.16052
     Eigenvalues ---    0.16057   0.16084   0.16132   0.16204   0.16316
     Eigenvalues ---    0.16547   0.16715   0.16760   0.17612   0.18877
     Eigenvalues ---    0.19687   0.20428   0.20694   0.21681   0.22461
     Eigenvalues ---    0.22776   0.23007   0.23093   0.23504   0.23971
     Eigenvalues ---    0.24341   0.24746   0.25141   0.26316   0.26792
     Eigenvalues ---    0.27865   0.28540   0.29022   0.29457   0.29674
     Eigenvalues ---    0.30024   0.30997   0.32486   0.32711   0.33471
     Eigenvalues ---    0.34435   0.35638   0.36574   0.36734   0.36838
     Eigenvalues ---    0.36943   0.37014   0.37131   0.37176   0.37203
     Eigenvalues ---    0.37207   0.37218   0.37221   0.37233   0.37240
     Eigenvalues ---    0.37241   0.37246   0.37250   0.37261   0.37273
     Eigenvalues ---    0.37275   0.37302   0.37357   0.37444   0.37556
     Eigenvalues ---    0.37744   0.38064   0.38352   0.39770   0.41349
     Eigenvalues ---    0.43256   0.43962   0.46394   0.47180   0.47452
     Eigenvalues ---    0.47708   0.47776   0.48825   0.50084   0.51033
     Eigenvalues ---    0.56184   0.57372   0.59607   0.60097   0.60684
     Eigenvalues ---    0.62094   0.66169   0.72310   1.841471000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   109  108  107  106  105
 RFO step:  Lambda=-1.06707294D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.90617   -0.65062   -0.05523    0.00141   -0.20174
 Iteration  1 RMS(Cart)=  0.01679389 RMS(Int)=  0.00009117
 Iteration  2 RMS(Cart)=  0.00014665 RMS(Int)=  0.00000679
 Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00000679
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438  -0.00005   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105  -0.00006   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734  -0.00002   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383   0.00001   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00005   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691   0.00001   0.00000   0.00000   0.00000   3.25691
   X14       10.67115   0.00005   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00006   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00002   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00003   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00006   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00004   0.00000   0.00000   0.00000   6.28752
    R1        2.92122   0.00007   0.00025  -0.00010   0.00016   2.92138
    R2        2.07372   0.00009   0.00010  -0.00007   0.00004   2.07375
    R3        2.07449   0.00001  -0.00003   0.00001  -0.00003   2.07446
    R4        2.07219   0.00000  -0.00008  -0.00009  -0.00018   2.07201
    R5        2.94336   0.00003   0.00027   0.00010   0.00037   2.94373
    R6        2.07564   0.00001   0.00003  -0.00002   0.00001   2.07565
    R7        2.07629   0.00000   0.00005   0.00004   0.00009   2.07638
    R8        2.86871  -0.00002  -0.00017  -0.00005  -0.00023   2.86848
    R9        2.06940   0.00002  -0.00003   0.00004   0.00001   2.06941
   R10        2.07125   0.00001  -0.00010  -0.00006  -0.00016   2.07110
   R11        2.52533   0.00002  -0.00016   0.00001  -0.00015   2.52517
   R12        2.39540  -0.00004   0.00026  -0.00004   0.00023   2.39563
   R13        2.14326  -0.00008  -0.00025   0.00072   0.00046   2.14372
   R14        6.86370  -0.00003   0.00239  -0.00664  -0.00425   6.85945
   R15        2.92075  -0.00002  -0.00014   0.00026   0.00012   2.92087
   R16        2.07192   0.00002   0.00004   0.00001   0.00004   2.07196
   R17        2.07034   0.00003  -0.00018   0.00000  -0.00018   2.07016
   R18        2.07721   0.00002   0.00012   0.00001   0.00013   2.07734
   R19        2.83803  -0.00006  -0.00002   0.00000  -0.00002   2.83801
   R20        2.06995   0.00001   0.00002   0.00000   0.00002   2.06997
   R21        2.07843   0.00001   0.00001   0.00004   0.00005   2.07848
   R22        2.61632  -0.00001   0.00000   0.00003   0.00003   2.61634
   R23        2.65341  -0.00003   0.00000   0.00000   0.00000   2.65341
   R24        2.65509   0.00002  -0.00010   0.00007  -0.00003   2.65506
   R25        2.03891   0.00003   0.00001  -0.00003  -0.00003   2.03888
   R26        2.58523  -0.00002   0.00010   0.00014   0.00024   2.58548
   R27        1.91230   0.00000   0.00000   0.00003   0.00003   1.91233
   R28        2.53647  -0.00003   0.00003   0.00000   0.00003   2.53650
   R29        2.03589   0.00004   0.00011  -0.00003   0.00008   2.03597
   R30        3.92028   0.00000  -0.00006   0.00073   0.00066   3.92094
   R31        2.93948  -0.00002  -0.00003  -0.00023  -0.00027   2.93922
   R32        2.07364   0.00001   0.00005   0.00003   0.00008   2.07372
   R33        2.07228  -0.00002   0.00010   0.00001   0.00011   2.07239
   R34        2.07093   0.00003  -0.00010   0.00005  -0.00005   2.07088
   R35        2.84118   0.00002  -0.00001  -0.00003  -0.00004   2.84114
   R36        2.07063   0.00000   0.00001   0.00000   0.00001   2.07064
   R37        2.07626   0.00000   0.00000   0.00000   0.00001   2.07627
   R38        2.61921   0.00001   0.00008  -0.00011  -0.00003   2.61918
   R39        2.65313  -0.00001  -0.00001   0.00001   0.00000   2.65313
   R40        2.65387   0.00003  -0.00007  -0.00002  -0.00009   2.65377
   R41        2.03757  -0.00001  -0.00002  -0.00002  -0.00004   2.03753
   R42        2.58826  -0.00003  -0.00003   0.00004   0.00001   2.58827
   R43        1.91414  -0.00001   0.00000  -0.00002  -0.00001   1.91413
   R44        2.53673  -0.00006   0.00007  -0.00006   0.00001   2.53674
   R45        2.03787   0.00000  -0.00001   0.00001   0.00000   2.03787
   R46        3.92251   0.00001  -0.00034   0.00023  -0.00011   3.92241
   R47        1.83707   0.00011  -0.00002   0.00008   0.00006   1.83713
   R48        2.45498  -0.00008   0.00020  -0.00105  -0.00086   2.45412
   R49        3.64966   0.00005  -0.00018   0.00021   0.00002   3.64968
   R50        2.06718   0.00005  -0.00007   0.00003  -0.00004   2.06714
   R51        2.07564   0.00007   0.00005   0.00014   0.00019   2.07584
   R52        2.07282   0.00002   0.00002   0.00005   0.00007   2.07290
   R53        2.92163   0.00008   0.00011  -0.00011   0.00000   2.92163
   R54        2.07398   0.00008   0.00007   0.00007   0.00014   2.07412
   R55        2.07573   0.00003   0.00001   0.00010   0.00011   2.07583
   R56        2.94729  -0.00001  -0.00007   0.00007   0.00000   2.94729
   R57        2.07254   0.00007   0.00005   0.00003   0.00009   2.07263
   R58        2.07054   0.00004   0.00000   0.00004   0.00004   2.07058
   R59        2.86542   0.00007  -0.00003   0.00027   0.00023   2.86565
   R60        2.44182  -0.00032  -0.00004  -0.00021  -0.00025   2.44157
   R61        2.52852  -0.00022   0.00002  -0.00015  -0.00012   2.52840
   R62        3.76233   0.00005   0.00000  -0.00026  -0.00026   3.76207
   R63        1.96653   0.00009   0.00013   0.00015   0.00028   1.96681
   R64        1.91462   0.00006   0.00000   0.00003   0.00002   1.91464
    A1        1.93986   0.00005   0.00005  -0.00024  -0.00019   1.93967
    A2        1.93086   0.00000   0.00006   0.00004   0.00011   1.93096
    A3        1.93415  -0.00001  -0.00023  -0.00008  -0.00031   1.93384
    A4        1.88622  -0.00003   0.00008   0.00013   0.00021   1.88643
    A5        1.88456  -0.00002  -0.00028  -0.00008  -0.00037   1.88420
    A6        1.88630   0.00000   0.00033   0.00024   0.00058   1.88688
    A7        1.99428   0.00009  -0.00014  -0.00005  -0.00019   1.99409
    A8        1.91132  -0.00002   0.00014   0.00002   0.00017   1.91148
    A9        1.91489  -0.00003  -0.00005  -0.00006  -0.00012   1.91478
   A10        1.87407  -0.00003   0.00006  -0.00003   0.00003   1.87409
   A11        1.90011  -0.00003  -0.00003   0.00017   0.00013   1.90024
   A12        1.86446   0.00001   0.00004  -0.00005  -0.00001   1.86445
   A13        1.95985  -0.00004  -0.00067  -0.00015  -0.00083   1.95902
   A14        1.91637   0.00002  -0.00023  -0.00024  -0.00046   1.91591
   A15        1.90278   0.00000   0.00012   0.00014   0.00026   1.90303
   A16        1.88336   0.00001  -0.00002   0.00017   0.00015   1.88351
   A17        1.89838   0.00001   0.00047   0.00011   0.00058   1.89896
   A18        1.90227  -0.00001   0.00038  -0.00003   0.00034   1.90261
   A19        2.02028  -0.00006   0.00029   0.00024   0.00052   2.02081
   A20        2.12401   0.00001  -0.00035  -0.00001  -0.00036   2.12365
   A21        2.13825   0.00004   0.00003  -0.00022  -0.00019   2.13805
   A22        2.01759   0.00001  -0.00024  -0.00096  -0.00120   2.01639
   A23        1.47966  -0.00003  -0.00044   0.00124   0.00080   1.48047
   A24        1.94280   0.00000   0.00004  -0.00010  -0.00005   1.94275
   A25        1.92412  -0.00002  -0.00010   0.00007  -0.00003   1.92408
   A26        1.95713  -0.00001  -0.00010  -0.00005  -0.00016   1.95697
   A27        1.88419   0.00001   0.00010   0.00014   0.00025   1.88444
   A28        1.88955   0.00000  -0.00017  -0.00030  -0.00046   1.88909
   A29        1.86279   0.00002   0.00024   0.00025   0.00049   1.86328
   A30        1.96902  -0.00006   0.00019   0.00010   0.00029   1.96931
   A31        1.91752   0.00002  -0.00002   0.00004   0.00001   1.91753
   A32        1.90972   0.00003  -0.00006  -0.00003  -0.00008   1.90963
   A33        1.88772   0.00002  -0.00012  -0.00017  -0.00029   1.88743
   A34        1.92089   0.00002  -0.00012   0.00006  -0.00006   1.92083
   A35        1.85545  -0.00002   0.00012  -0.00001   0.00011   1.85557
   A36        2.30770  -0.00003  -0.00032  -0.00013  -0.00046   2.30724
   A37        2.14152  -0.00001   0.00026   0.00021   0.00048   2.14200
   A38        1.83396   0.00004   0.00006  -0.00008  -0.00002   1.83394
   A39        1.90868  -0.00005  -0.00006   0.00015   0.00010   1.90878
   A40        2.25385   0.00001  -0.00002   0.00001  -0.00001   2.25384
   A41        2.11999   0.00004   0.00004  -0.00014  -0.00010   2.11989
   A42        1.90100  -0.00001  -0.00003  -0.00001  -0.00003   1.90097
   A43        2.18635   0.00001   0.00007   0.00009   0.00016   2.18651
   A44        2.19532   0.00000  -0.00006  -0.00007  -0.00013   2.19519
   A45        1.91414   0.00000  -0.00009   0.00008  -0.00001   1.91413
   A46        2.16743  -0.00001   0.00006  -0.00020  -0.00013   2.16730
   A47        2.20161   0.00001   0.00003   0.00012   0.00014   2.20175
   A48        1.86696   0.00002   0.00011  -0.00014  -0.00003   1.86692
   A49        2.20855  -0.00001  -0.00061   0.00003  -0.00059   2.20796
   A50        2.19943  -0.00001   0.00027  -0.00001   0.00027   2.19971
   A51        1.94744   0.00001  -0.00003   0.00009   0.00006   1.94750
   A52        1.93402   0.00002  -0.00004   0.00008   0.00004   1.93406
   A53        1.92219   0.00001   0.00001   0.00007   0.00008   1.92227
   A54        1.88718  -0.00001  -0.00011  -0.00008  -0.00020   1.88697
   A55        1.88279  -0.00001   0.00013  -0.00012   0.00000   1.88279
   A56        1.88834  -0.00001   0.00005  -0.00004   0.00001   1.88835
   A57        1.96360   0.00001  -0.00011  -0.00010  -0.00020   1.96340
   A58        1.90811   0.00001  -0.00008   0.00005  -0.00003   1.90808
   A59        1.91223  -0.00001   0.00006   0.00003   0.00009   1.91232
   A60        1.89522   0.00000  -0.00005  -0.00001  -0.00006   1.89516
   A61        1.92433   0.00000   0.00006   0.00010   0.00015   1.92448
   A62        1.85716  -0.00001   0.00013  -0.00007   0.00006   1.85722
   A63        2.30259   0.00006  -0.00023  -0.00001  -0.00024   2.30235
   A64        2.15009  -0.00006   0.00005   0.00010   0.00016   2.15025
   A65        1.82718   0.00000   0.00013  -0.00009   0.00004   1.82722
   A66        1.91551  -0.00003  -0.00012   0.00010  -0.00001   1.91549
   A67        2.24428   0.00002  -0.00009  -0.00009  -0.00018   2.24410
   A68        2.12327   0.00001   0.00022  -0.00001   0.00021   2.12348
   A69        1.90470   0.00001  -0.00010   0.00005  -0.00005   1.90465
   A70        2.18901   0.00000   0.00013  -0.00005   0.00008   2.18909
   A71        2.18937  -0.00001  -0.00003  -0.00001  -0.00004   2.18933
   A72        1.91396   0.00001   0.00003  -0.00004  -0.00001   1.91395
   A73        2.17334  -0.00001   0.00001   0.00011   0.00012   2.17346
   A74        2.19575   0.00000  -0.00005  -0.00007  -0.00012   2.19563
   A75        1.86329   0.00002   0.00005  -0.00002   0.00003   1.86332
   A76        2.19288   0.00000   0.00128   0.00047   0.00175   2.19463
   A77        2.15909  -0.00002  -0.00090  -0.00074  -0.00164   2.15745
   A78        2.00474  -0.00006  -0.00006  -0.00029  -0.00034   2.00439
   A79        2.22552   0.00002   0.00036  -0.00015   0.00023   2.22575
   A80        1.96720   0.00007  -0.00005  -0.00012  -0.00019   1.96701
   A81        1.04641   0.00005  -0.00163   0.00139  -0.00026   1.04615
   A82        3.00598  -0.00012  -0.00002  -0.00018  -0.00023   3.00575
   A83        1.88492  -0.00001  -0.00016   0.00005  -0.00012   1.88480
   A84        1.88178   0.00000   0.00014  -0.00004   0.00010   1.88189
   A85        1.95290  -0.00002   0.00012  -0.00021  -0.00009   1.95281
   A86        1.87494  -0.00002  -0.00001  -0.00009  -0.00010   1.87484
   A87        1.94201   0.00004   0.00003   0.00009   0.00012   1.94213
   A88        1.92441   0.00001  -0.00012   0.00020   0.00008   1.92449
   A89        1.91728   0.00005   0.00010  -0.00003   0.00007   1.91735
   A90        1.91398   0.00008   0.00010   0.00006   0.00016   1.91414
   A91        1.99053  -0.00018  -0.00022   0.00003  -0.00019   1.99034
   A92        1.86669  -0.00004  -0.00013  -0.00001  -0.00014   1.86655
   A93        1.87808   0.00006   0.00004  -0.00001   0.00002   1.87810
   A94        1.89294   0.00004   0.00012  -0.00005   0.00007   1.89301
   A95        1.91744   0.00000   0.00001  -0.00012  -0.00010   1.91735
   A96        1.91241   0.00006   0.00001  -0.00005  -0.00004   1.91237
   A97        1.92016  -0.00014   0.00018   0.00002   0.00019   1.92035
   A98        1.88817  -0.00002  -0.00006   0.00002  -0.00005   1.88812
   A99        1.92599   0.00005   0.00000   0.00001   0.00002   1.92601
   A100       1.89925   0.00006  -0.00015   0.00012  -0.00003   1.89922
   A101       2.07059   0.00019  -0.00035   0.00020  -0.00015   2.07045
   A102       2.07380  -0.00005  -0.00030   0.00010  -0.00020   2.07359
   A103       2.13663  -0.00014   0.00067  -0.00028   0.00039   2.13702
   A104       2.55921   0.00001  -0.00125  -0.00080  -0.00206   2.55715
   A105       2.14757  -0.00008   0.00001   0.00018   0.00019   2.14776
   A106       2.08016   0.00000   0.00005  -0.00010  -0.00005   2.08011
   A107       2.03033   0.00007  -0.00002   0.00020   0.00018   2.03051
   A108       1.73131   0.00002   0.00060  -0.00111  -0.00047   1.73084
   A109       1.87337  -0.00006   0.00128   0.00079   0.00206   1.87543
   A110       1.79992   0.00001  -0.00164   0.00023  -0.00143   1.79849
   A111       1.98514  -0.00007  -0.00218  -0.00098  -0.00316   1.98198
   A112       1.88706  -0.00002   0.00199   0.00100   0.00299   1.89005
   A113       2.13336   0.00012   0.00007  -0.00006   0.00002   2.13338
    D1       -0.95564  -0.00001  -0.00189  -0.00119  -0.00308  -0.95873
    D2        1.14714   0.00000  -0.00181  -0.00125  -0.00305   1.14409
    D3       -3.09491  -0.00001  -0.00170  -0.00133  -0.00304  -3.09794
    D4       -3.05121  -0.00001  -0.00206  -0.00123  -0.00329  -3.05450
    D5       -0.94843   0.00000  -0.00198  -0.00129  -0.00326  -0.95169
    D6        1.09271  -0.00002  -0.00188  -0.00137  -0.00325   1.08946
    D7        1.14003   0.00000  -0.00237  -0.00151  -0.00388   1.13616
    D8       -3.04037   0.00001  -0.00229  -0.00156  -0.00385  -3.04422
    D9       -0.99923  -0.00001  -0.00218  -0.00165  -0.00383  -1.00306
   D10       -1.02530   0.00000  -0.00023  -0.00055  -0.00077  -1.02607
   D11        1.07003   0.00000  -0.00085  -0.00059  -0.00143   1.06860
   D12       -3.13030   0.00000  -0.00046  -0.00068  -0.00114  -3.13144
   D13        3.13448  -0.00001  -0.00036  -0.00052  -0.00088   3.13360
   D14       -1.05338  -0.00001  -0.00098  -0.00056  -0.00154  -1.05492
   D15        1.02948  -0.00001  -0.00059  -0.00066  -0.00125   1.02823
   D16        1.12199   0.00001  -0.00042  -0.00053  -0.00094   1.12105
   D17       -3.06586   0.00001  -0.00104  -0.00057  -0.00161  -3.06747
   D18       -0.98300   0.00001  -0.00065  -0.00066  -0.00132  -0.98432
   D19       -1.33483   0.00001  -0.01047  -0.00340  -0.01386  -1.34870
   D20        1.76914   0.00001  -0.01150  -0.00319  -0.01469   1.75446
   D21        2.83396   0.00000  -0.00975  -0.00313  -0.01287   2.82109
   D22       -0.34525   0.00000  -0.01078  -0.00291  -0.01369  -0.35894
   D23        0.77270   0.00000  -0.01043  -0.00325  -0.01368   0.75902
   D24       -2.40651   0.00000  -0.01146  -0.00304  -0.01450  -2.42101
   D25        3.11857  -0.00003  -0.00194  -0.00041  -0.00236   3.11621
   D26        0.01493  -0.00003  -0.00089  -0.00063  -0.00153   0.01340
   D27        2.99349   0.00006   0.00175   0.00014   0.00191   2.99540
   D28       -0.18828   0.00006   0.00065   0.00038   0.00105  -0.18723
   D29       -1.50329  -0.00007  -0.00075   0.00073  -0.00001  -1.50330
   D30        1.06173  -0.00012   0.00141  -0.00150  -0.00009   1.06164
   D31       -0.99014   0.00000  -0.00082  -0.00033  -0.00115  -0.99128
   D32        1.11759  -0.00001  -0.00086  -0.00045  -0.00131   1.11628
   D33       -3.13476   0.00000  -0.00076  -0.00045  -0.00121  -3.13597
   D34       -3.08061   0.00000  -0.00091  -0.00049  -0.00140  -3.08201
   D35       -0.97289  -0.00001  -0.00095  -0.00061  -0.00156  -0.97445
   D36        1.05795   0.00000  -0.00085  -0.00061  -0.00146   1.05648
   D37        1.12971   0.00000  -0.00108  -0.00082  -0.00190   1.12781
   D38       -3.04576  -0.00001  -0.00112  -0.00094  -0.00206  -3.04781
   D39       -1.01492   0.00000  -0.00102  -0.00094  -0.00196  -1.01688
   D40        2.36722  -0.00003  -0.00322  -0.00686  -0.01010   2.35712
   D41       -0.77094  -0.00002  -0.00321  -0.00631  -0.00952  -0.78047
   D42        0.24257  -0.00002  -0.00323  -0.00686  -0.01010   0.23247
   D43       -2.89559  -0.00002  -0.00322  -0.00631  -0.00953  -2.90512
   D44       -1.77758  -0.00002  -0.00325  -0.00679  -0.01004  -1.78763
   D45        1.36744  -0.00002  -0.00324  -0.00623  -0.00947   1.35797
   D46        3.13985   0.00001   0.00005   0.00011   0.00018   3.14003
   D47       -0.04077   0.00001  -0.00076   0.00061  -0.00016  -0.04093
   D48       -0.00473   0.00000   0.00004  -0.00037  -0.00032  -0.00505
   D49        3.09783   0.00001  -0.00077   0.00012  -0.00066   3.09718
   D50        3.13905   0.00002  -0.00019  -0.00002  -0.00022   3.13884
   D51        0.03021   0.00000   0.00014  -0.00038  -0.00024   0.02996
   D52        0.00009   0.00002  -0.00017   0.00040   0.00023   0.00032
   D53       -3.10875   0.00000   0.00015   0.00005   0.00020  -3.10856
   D54        0.00772  -0.00002   0.00011   0.00020   0.00030   0.00802
   D55       -3.00225   0.00002   0.00190   0.00119   0.00307  -2.99918
   D56       -3.09838  -0.00003   0.00085  -0.00025   0.00060  -3.09778
   D57        0.17484   0.00001   0.00264   0.00074   0.00337   0.17821
   D58        0.00480  -0.00003   0.00025  -0.00029  -0.00004   0.00476
   D59       -3.13409  -0.00002   0.00103  -0.00002   0.00102  -3.13307
   D60        3.11344  -0.00002  -0.00007   0.00007  -0.00001   3.11343
   D61       -0.02546   0.00000   0.00071   0.00034   0.00105  -0.02440
   D62       -0.00761   0.00003  -0.00022   0.00006  -0.00015  -0.00776
   D63        3.00324   0.00000  -0.00208  -0.00092  -0.00299   3.00025
   D64        3.13122   0.00002  -0.00102  -0.00023  -0.00124   3.12998
   D65       -0.14111  -0.00002  -0.00288  -0.00120  -0.00408  -0.14519
   D66        2.05971  -0.00006  -0.01379  -0.00261  -0.01639   2.04332
   D67       -0.00921   0.00003  -0.01211  -0.00131  -0.01342  -0.02262
   D68       -2.28304  -0.00008  -0.01193  -0.00183  -0.01374  -2.29678
   D69       -0.92604  -0.00002  -0.01165  -0.00143  -0.01307  -0.93912
   D70       -2.99496   0.00008  -0.00996  -0.00013  -0.01010  -3.00506
   D71        1.01439  -0.00003  -0.00978  -0.00065  -0.01043   1.00396
   D72       -1.05633   0.00000  -0.00013  -0.00074  -0.00086  -1.05719
   D73        3.11976  -0.00001   0.00006  -0.00070  -0.00063   3.11912
   D74        1.09080   0.00000  -0.00008  -0.00066  -0.00074   1.09006
   D75        1.04765   0.00000  -0.00032  -0.00073  -0.00105   1.04659
   D76       -1.05945  -0.00001  -0.00013  -0.00069  -0.00082  -1.06028
   D77       -3.08842   0.00000  -0.00028  -0.00065  -0.00093  -3.08935
   D78        3.13640   0.00001  -0.00028  -0.00068  -0.00096   3.13545
   D79        1.02930   0.00000  -0.00008  -0.00064  -0.00073   1.02858
   D80       -0.99966   0.00000  -0.00023  -0.00061  -0.00084  -1.00049
   D81       -1.66347  -0.00001   0.00290  -0.00170   0.00120  -1.66228
   D82        1.37655  -0.00001   0.00220  -0.00162   0.00057   1.37712
   D83        0.45101   0.00000   0.00270  -0.00171   0.00099   0.45200
   D84       -2.79215   0.00001   0.00199  -0.00163   0.00036  -2.79179
   D85        2.47938  -0.00001   0.00286  -0.00174   0.00111   2.48049
   D86       -0.76378   0.00000   0.00215  -0.00166   0.00049  -0.76330
   D87        3.03869   0.00000  -0.00064   0.00013  -0.00050   3.03819
   D88       -0.12039   0.00001   0.00009   0.00032   0.00040  -0.11998
   D89       -0.01507   0.00000  -0.00003   0.00006   0.00003  -0.01504
   D90        3.10904   0.00000   0.00070   0.00024   0.00093   3.10997
   D91       -3.05490   0.00000   0.00047  -0.00005   0.00042  -3.05448
   D92        0.10198  -0.00001   0.00055   0.00039   0.00094   0.10292
   D93        0.00863   0.00001  -0.00009   0.00002  -0.00008   0.00855
   D94       -3.11767   0.00001  -0.00001   0.00045   0.00044  -3.11723
   D95        0.01617  -0.00001   0.00014  -0.00011   0.00002   0.01620
   D96       -2.74656   0.00000  -0.00074   0.00085   0.00009  -2.74647
   D97       -3.10936  -0.00001  -0.00052  -0.00028  -0.00080  -3.11016
   D98        0.41109   0.00000  -0.00140   0.00068  -0.00073   0.41036
   D99        0.00118  -0.00002   0.00018  -0.00009   0.00010   0.00128
   D100       3.12547   0.00000  -0.00022  -0.00004  -0.00025   3.12522
   D101       3.12748  -0.00001   0.00010  -0.00052  -0.00042   3.12706
   D102      -0.03141   0.00000  -0.00030  -0.00047  -0.00077  -0.03219
   D103      -0.01045   0.00002  -0.00020   0.00012  -0.00007  -0.01052
   D104       2.76147   0.00001   0.00125  -0.00049   0.00077   2.76224
   D105      -3.13447   0.00000   0.00021   0.00007   0.00028  -3.13419
   D106      -0.36255  -0.00001   0.00166  -0.00054   0.00112  -0.36143
   D107       1.18573   0.00002  -0.00205   0.00129  -0.00075   1.18498
   D108      -3.11409  -0.00007  -0.00104   0.00123   0.00020  -3.11389
   D109      -0.68460   0.00000  -0.00104   0.00121   0.00018  -0.68442
   D110      -1.51611   0.00002  -0.00338   0.00220  -0.00119  -1.51729
   D111       0.46726  -0.00007  -0.00237   0.00214  -0.00024   0.46702
   D112       2.89675   0.00001  -0.00237   0.00211  -0.00026   2.89649
   D113      -0.81682   0.00002  -0.00076   0.00005  -0.00072  -0.81754
   D114       1.85622   0.00009  -0.00012  -0.00142  -0.00156   1.85466
   D115       2.94685  -0.00002   0.00407  -0.00250   0.00158   2.94842
   D116       0.20407  -0.00006   0.00341  -0.00125   0.00217   0.20624
   D117       2.88800  -0.00006   0.00458   0.00345   0.00806   2.89606
   D118       0.99127  -0.00001   0.00417   0.00479   0.00896   1.00023
   D119      -1.32589  -0.00002   0.00352   0.00442   0.00793  -1.31796
   D120      -0.71385  -0.00003   0.00520   0.00196   0.00719  -0.70666
   D121      -2.61059   0.00002   0.00479   0.00330   0.00809  -2.60250
   D122       1.35544   0.00002   0.00414   0.00293   0.00706   1.36251
   D123       3.06970   0.00001   0.00105  -0.00067   0.00038   3.07009
   D124       1.02291  -0.00002   0.00109  -0.00068   0.00041   1.02332
   D125      -1.10370   0.00000   0.00102  -0.00069   0.00034  -1.10336
   D126      -1.10312   0.00001   0.00094  -0.00069   0.00025  -1.10287
   D127       3.13327  -0.00002   0.00099  -0.00070   0.00028   3.13355
   D128       1.00667   0.00000   0.00091  -0.00071   0.00021   1.00687
   D129       0.97547   0.00002   0.00087  -0.00061   0.00025   0.97572
   D130      -1.07133  -0.00001   0.00091  -0.00063   0.00028  -1.07105
   D131       3.08525   0.00001   0.00084  -0.00063   0.00020   3.08546
   D132      -1.14008   0.00002   0.00072  -0.00035   0.00037  -1.13971
   D133       3.07097   0.00001   0.00078  -0.00026   0.00051   3.07148
   D134       0.98360  -0.00001   0.00085  -0.00039   0.00046   0.98405
   D135       0.99140   0.00001   0.00073  -0.00037   0.00035   0.99175
   D136      -1.08074   0.00000   0.00079  -0.00029   0.00050  -1.08024
   D137       3.11507  -0.00002   0.00086  -0.00042   0.00044   3.11551
   D138       3.00495   0.00002   0.00065  -0.00041   0.00024   3.00519
   D139       0.93282   0.00001   0.00071  -0.00033   0.00038   0.93320
   D140      -1.15456  -0.00001   0.00078  -0.00045   0.00033  -1.15423
   D141       1.22628   0.00005  -0.00118   0.00138   0.00020   1.22648
   D142      -1.84640   0.00008  -0.00148   0.00113  -0.00035  -1.84675
   D143      -2.93833   0.00000  -0.00104   0.00126   0.00022  -2.93811
   D144       0.27218   0.00003  -0.00134   0.00101  -0.00033   0.27184
   D145      -0.86909   0.00003  -0.00120   0.00136   0.00015  -0.86894
   D146       2.34142   0.00006  -0.00151   0.00110  -0.00040   2.34102
   D147      -2.91016  -0.00008  -0.00007   0.00070   0.00065  -2.90952
   D148       0.15990  -0.00010   0.00020   0.00098   0.00119   0.16110
   D149       2.83296  -0.00008   0.00075   0.00091   0.00166   2.83462
   D150      -0.06070  -0.00002   0.00055  -0.00047   0.00007  -0.06063
   D151      -0.23698  -0.00006   0.00048   0.00063   0.00111  -0.23587
   D152      -3.13064   0.00000   0.00028  -0.00076  -0.00048  -3.13112
   D153       1.71703  -0.00015  -0.00365  -0.00265  -0.00633   1.71070
   D154      -2.74371  -0.00013  -0.00299  -0.00346  -0.00644  -2.75015
   D155      -0.38752  -0.00015  -0.00400  -0.00388  -0.00786  -0.39538
         Item               Value     Threshold  Converged?
 Maximum Force            0.000322     0.000450     YES
 RMS     Force            0.000046     0.000300     YES
 Maximum Displacement     0.085658     0.001800     NO 
 RMS     Displacement     0.016804     0.001200     NO 
 Predicted change in Energy=-2.460656D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.150954    0.751493    0.980934
      2          6           0       -4.505288    1.496656   -0.326380
      3          6           0       -4.636936    0.573014   -1.573838
      4          6           0       -3.360624   -0.199355   -1.854191
      5          8           0       -2.378731    0.493131   -2.438958
      6          8           0       -3.228094   -1.412824   -1.512112
      7          6           0       -1.305769    5.024394    1.766476
      8          6           0       -0.726788    4.560225    0.410607
      9          6           0       -0.243010    3.138764    0.439460
     10          6           0       -0.404193    2.083528   -0.442222
     11          7           0        0.528171    2.620554    1.492223
     12          6           0        0.807578    1.306652    1.232412
     13          7           0        0.259534    0.951487    0.059740
     14          6           0        6.032372    1.253621    1.191100
     15          6           0        5.965800   -0.190306    0.616811
     16          6           0        4.735554   -0.422053   -0.215775
     17          6           0        3.497252   -0.962942    0.092558
     18          7           0        4.610814    0.019621   -1.542618
     19          6           0        3.342213   -0.244615   -1.986218
     20          7           0        2.636179   -0.835803   -1.009481
     21          1           0       -4.869446   -0.052392    1.185355
     22          1           0       -4.160070    1.441845    1.834399
     23          1           0       -3.152257    0.303676    0.915441
     24          1           0       -5.463327    2.019459   -0.202717
     25          1           0       -3.747614    2.265473   -0.531695
     26          1           0       -5.441604   -0.152448   -1.414392
     27          1           0       -4.877898    1.186811   -2.449256
     28          1           0       -2.123063    4.371604    2.095209
     29          1           0       -1.700052    6.042923    1.681499
     30          1           0       -0.542548    5.044925    2.557354
     31          1           0       -1.491491    4.644485   -0.369129
     32          1           0        0.092393    5.231504    0.113845
     33          1           0       -0.963833    2.045616   -1.363879
     34          1           0        0.803764    3.131267    2.321248
     35          1           0        1.379925    0.668991    1.885535
     36          1           0        6.054303    2.005302    0.391906
     37          1           0        5.164589    1.459586    1.829218
     38          1           0        6.938362    1.378096    1.794923
     39          1           0        5.968775   -0.909741    1.443273
     40          1           0        6.869294   -0.393144    0.025435
     41          1           0        3.179539   -1.436921    1.007409
     42          1           0        5.346212    0.451199   -2.089357
     43          1           0        2.973485    0.005700   -2.968215
     44          8           0       -0.273631   -0.693508   -2.669497
     45          1           0       -0.153780   -1.277690   -3.437271
     46          1           0       -1.417964   -0.081231   -2.623127
     47          6           0       -2.329988   -1.742529    3.203806
     48          1           0       -2.400794   -1.167291    2.276085
     49          1           0       -3.197487   -2.414584    3.253367
     50          1           0       -2.410973   -1.039420    4.041860
     51          6           0       -1.003349   -2.531444    3.292967
     52          1           0       -0.934604   -3.036584    4.264965
     53          1           0       -0.154950   -1.836279    3.232701
     54          6           0       -0.833199   -3.615613    2.184767
     55          1           0       -1.589798   -4.399519    2.311222
     56          1           0        0.156240   -4.078075    2.272571
     57          6           0       -0.956186   -2.980231    0.813363
     58          8           0       -0.009593   -2.201575    0.404731
     59          7           0       -2.074175   -3.182869    0.106817
     60          1           0       -2.351186   -2.587540   -0.700705
     61          1           0       -2.789059   -3.797043    0.478663
     62         30           0        0.561891   -0.844228   -0.934788
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1720740      0.1087745      0.0928099
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2966.1519431641 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19715 LenP2D=   74260.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.001856    0.000625    0.000564 Ang=  -0.23 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48720770     A.U. after   10 cycles
            NFock= 10  Conv=0.30D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19715 LenP2D=   74260.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000033462   -0.000060161    0.000003340
      3        6           0.000032590    0.000065154   -0.000015621
      4        6           0.000018919   -0.000188487    0.000098236
      5        8           0.000050471   -0.000053822    0.000040239
      6        8          -0.000021246   -0.000017956   -0.000047071
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000004944   -0.000038567    0.000020213
      9        6           0.000008682   -0.000000034    0.000013276
     10        6           0.000039354    0.000022254   -0.000050830
     11        7          -0.000010065   -0.000027784   -0.000021048
     12        6           0.000040401    0.000066148   -0.000081499
     13        7          -0.000202424   -0.000007642    0.000091026
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000000054    0.000007607   -0.000015536
     16        6          -0.000062501    0.000023313    0.000028397
     17        6          -0.000008189    0.000019148    0.000021338
     18        7           0.000003983   -0.000061609   -0.000015989
     19        6          -0.000025681    0.000034214    0.000040746
     20        7           0.000051426    0.000005356   -0.000065543
     21        1          -0.000040384   -0.000045086    0.000046824
     22        1           0.000001384    0.000013171    0.000022925
     23        1          -0.000016798   -0.000001293    0.000001260
     24        1          -0.000001547   -0.000004876   -0.000002217
     25        1          -0.000003888    0.000017818   -0.000006127
     26        1          -0.000031273   -0.000003423   -0.000005677
     27        1          -0.000004415    0.000001775   -0.000014006
     28        1          -0.000012016    0.000010292   -0.000007365
     29        1          -0.000026167    0.000082939   -0.000015750
     30        1          -0.000012062    0.000006437   -0.000030360
     31        1           0.000019298    0.000009078   -0.000016048
     32        1           0.000003716    0.000007051   -0.000008184
     33        1           0.000009474    0.000034655   -0.000026660
     34        1          -0.000011632   -0.000003581    0.000005277
     35        1           0.000042818   -0.000016258   -0.000002084
     36        1           0.000011493   -0.000008630    0.000013718
     37        1           0.000053821   -0.000011525   -0.000020357
     38        1           0.000042887    0.000015370    0.000027607
     39        1           0.000024724   -0.000016675   -0.000008704
     40        1          -0.000000853   -0.000009381    0.000004766
     41        1          -0.000007663   -0.000003019   -0.000003438
     42        1          -0.000004624    0.000007722    0.000005622
     43        1           0.000004068   -0.000016141   -0.000006109
     44        8          -0.000074138    0.000135526    0.000080383
     45        1           0.000059734   -0.000032495   -0.000019637
     46        1           0.000018125    0.000103028   -0.000155900
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000010450    0.000030184   -0.000036670
     49        1          -0.000013037    0.000009885   -0.000001792
     50        1          -0.000000736    0.000003598   -0.000009175
     51        6           0.000009145    0.000043603    0.000002448
     52        1           0.000020382   -0.000005640    0.000033211
     53        1           0.000015803   -0.000025456    0.000000865
     54        6          -0.000013681   -0.000039109    0.000009886
     55        1          -0.000027756   -0.000037003    0.000005436
     56        1           0.000017061   -0.000003634    0.000017772
     57        6           0.000081512    0.000199561    0.000170860
     58        8          -0.000054042   -0.000366748   -0.000208447
     59        7           0.000058712    0.000146523   -0.000088781
     60        1           0.000021317    0.000104803    0.000063600
     61        1          -0.000014703   -0.000045608    0.000039616
     62       30          -0.000039225    0.000045593    0.000104581
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000366748 RMS     0.000056494

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000325245 RMS     0.000053095
 Search for a local minimum.
 Step number 110 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   86   87   88   89   90
                                                     91   92   93   94   95
                                                     96   97   98   99  100
                                                    101  103  104  102  105
                                                    106  107  108  109  110
 DE= -2.52D-06 DEPred=-2.46D-06 R= 1.03D+00
 TightC=F SS=  1.41D+00  RLast= 5.98D-02 DXNew= 4.1491D-01 1.7948D-01
 Trust test= 1.03D+00 RLast= 5.98D-02 DXMaxT set to 2.47D-01
 ITU=  1  1  1  1 -1  0  0 -1  1  1  1  1 -1 -1 -1  0  1  1  0  0
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0 -1  0  0
 ITU=  0  0  0  0 -1  1  1  1  1  1  1  1  1  1  1  0  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  0  1  0  1  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1
     Eigenvalues ---    0.00044   0.00048   0.00106   0.00158   0.00221
     Eigenvalues ---    0.00241   0.00262   0.00290   0.00307   0.00343
     Eigenvalues ---    0.00412   0.00624   0.00648   0.00865   0.01082
     Eigenvalues ---    0.01315   0.01462   0.01538   0.01692   0.01791
     Eigenvalues ---    0.02074   0.02201   0.02268   0.02367   0.02394
     Eigenvalues ---    0.02617   0.02686   0.02765   0.02892   0.03059
     Eigenvalues ---    0.03303   0.03359   0.03723   0.03777   0.03908
     Eigenvalues ---    0.03957   0.04065   0.04278   0.04397   0.04522
     Eigenvalues ---    0.04635   0.04654   0.04777   0.05068   0.05207
     Eigenvalues ---    0.05283   0.05335   0.05395   0.05427   0.05471
     Eigenvalues ---    0.05503   0.05510   0.05577   0.05601   0.05644
     Eigenvalues ---    0.05759   0.05800   0.06401   0.07548   0.08338
     Eigenvalues ---    0.08631   0.08689   0.08933   0.09054   0.09387
     Eigenvalues ---    0.09504   0.09773   0.11019   0.11656   0.12376
     Eigenvalues ---    0.12446   0.12725   0.12815   0.12945   0.13208
     Eigenvalues ---    0.13523   0.13757   0.14899   0.15216   0.15374
     Eigenvalues ---    0.15705   0.15842   0.15923   0.15952   0.15985
     Eigenvalues ---    0.15986   0.16003   0.16019   0.16047   0.16052
     Eigenvalues ---    0.16065   0.16084   0.16142   0.16198   0.16291
     Eigenvalues ---    0.16557   0.16717   0.16772   0.17646   0.18862
     Eigenvalues ---    0.19617   0.20405   0.20680   0.21650   0.22463
     Eigenvalues ---    0.22784   0.23027   0.23080   0.23497   0.23954
     Eigenvalues ---    0.24337   0.24715   0.25119   0.26267   0.26821
     Eigenvalues ---    0.27808   0.28525   0.28983   0.29454   0.29655
     Eigenvalues ---    0.30059   0.30991   0.32494   0.32675   0.33484
     Eigenvalues ---    0.34402   0.35619   0.36566   0.36718   0.36872
     Eigenvalues ---    0.36960   0.37042   0.37130   0.37174   0.37203
     Eigenvalues ---    0.37207   0.37217   0.37220   0.37234   0.37240
     Eigenvalues ---    0.37241   0.37247   0.37253   0.37261   0.37274
     Eigenvalues ---    0.37275   0.37300   0.37358   0.37442   0.37563
     Eigenvalues ---    0.37740   0.38073   0.38364   0.39821   0.41305
     Eigenvalues ---    0.43209   0.43989   0.46262   0.47149   0.47434
     Eigenvalues ---    0.47707   0.47775   0.48829   0.50102   0.51006
     Eigenvalues ---    0.56166   0.57242   0.59631   0.60036   0.60601
     Eigenvalues ---    0.62811   0.65877   0.70194   1.919651000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   110  109  108  107  106
 RFO step:  Lambda=-9.19792857D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.13085   -0.34019   -0.06617    0.30252   -0.02701
 Iteration  1 RMS(Cart)=  0.00666609 RMS(Int)=  0.00001900
 Iteration  2 RMS(Cart)=  0.00003208 RMS(Int)=  0.00000686
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000686
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438  -0.00004   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105  -0.00007   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00005   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383  -0.00004   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00013   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691  -0.00006   0.00000   0.00000   0.00000   3.25691
   X14       10.67115   0.00010   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937  -0.00001   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00002   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00005   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00007   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00000   0.00000   0.00000   0.00000   6.28752
    R1        2.92138   0.00001   0.00003  -0.00004  -0.00002   2.92136
    R2        2.07375   0.00007   0.00004   0.00006   0.00010   2.07385
    R3        2.07446   0.00003  -0.00001   0.00002   0.00001   2.07447
    R4        2.07201  -0.00001   0.00007  -0.00003   0.00004   2.07205
    R5        2.94373   0.00001  -0.00013   0.00002  -0.00011   2.94361
    R6        2.07565   0.00000   0.00000   0.00000   0.00000   2.07565
    R7        2.07638   0.00001   0.00000   0.00001   0.00001   2.07639
    R8        2.86848   0.00002   0.00004   0.00000   0.00004   2.86852
    R9        2.06941   0.00003  -0.00002   0.00003   0.00001   2.06942
   R10        2.07110   0.00001   0.00007  -0.00003   0.00003   2.07113
   R11        2.52517   0.00009  -0.00001   0.00011   0.00011   2.52528
   R12        2.39563  -0.00003  -0.00001  -0.00003  -0.00004   2.39559
   R13        2.14372  -0.00012   0.00025   0.00037   0.00062   2.14434
   R14        6.85945  -0.00003  -0.00182   0.00157  -0.00026   6.85919
   R15        2.92087  -0.00001   0.00010  -0.00001   0.00008   2.92094
   R16        2.07196   0.00000   0.00003  -0.00003   0.00000   2.07196
   R17        2.07016   0.00009   0.00001   0.00009   0.00011   2.07027
   R18        2.07734  -0.00003   0.00001  -0.00009  -0.00008   2.07725
   R19        2.83801  -0.00006  -0.00006  -0.00009  -0.00015   2.83785
   R20        2.06997   0.00000  -0.00001  -0.00002  -0.00003   2.06994
   R21        2.07848   0.00001   0.00000  -0.00001   0.00000   2.07847
   R22        2.61634  -0.00002   0.00005  -0.00001   0.00005   2.61640
   R23        2.65341  -0.00002  -0.00006  -0.00002  -0.00008   2.65334
   R24        2.65506   0.00003   0.00008   0.00007   0.00015   2.65521
   R25        2.03888   0.00002   0.00008   0.00002   0.00010   2.03898
   R26        2.58548  -0.00005  -0.00002  -0.00006  -0.00009   2.58539
   R27        1.91233   0.00000   0.00001   0.00000   0.00000   1.91233
   R28        2.53650  -0.00006   0.00001  -0.00004  -0.00003   2.53647
   R29        2.03597   0.00003  -0.00001   0.00002   0.00001   2.03598
   R30        3.92094  -0.00001   0.00018   0.00020   0.00037   3.92132
   R31        2.93922   0.00001   0.00004   0.00001   0.00006   2.93928
   R32        2.07372  -0.00001   0.00000  -0.00002  -0.00002   2.07371
   R33        2.07239  -0.00006   0.00001  -0.00007  -0.00006   2.07233
   R34        2.07088   0.00005   0.00001   0.00005   0.00006   2.07094
   R35        2.84114   0.00001   0.00002   0.00002   0.00003   2.84117
   R36        2.07064   0.00000   0.00000   0.00000  -0.00001   2.07063
   R37        2.07627   0.00000  -0.00001   0.00000  -0.00001   2.07626
   R38        2.61918  -0.00002   0.00003   0.00000   0.00003   2.61921
   R39        2.65313   0.00000  -0.00005   0.00004  -0.00001   2.65312
   R40        2.65377   0.00001   0.00003   0.00002   0.00005   2.65382
   R41        2.03753   0.00000   0.00001   0.00001   0.00002   2.03755
   R42        2.58827  -0.00002   0.00003  -0.00004  -0.00002   2.58825
   R43        1.91413   0.00000   0.00000   0.00000   0.00000   1.91413
   R44        2.53674  -0.00005  -0.00005  -0.00003  -0.00008   2.53666
   R45        2.03787   0.00000   0.00000   0.00000   0.00000   2.03787
   R46        3.92241  -0.00002   0.00007   0.00011   0.00017   3.92258
   R47        1.83713   0.00007  -0.00001  -0.00002  -0.00003   1.83710
   R48        2.45412  -0.00007  -0.00021  -0.00084  -0.00105   2.45307
   R49        3.64968   0.00000  -0.00013   0.00020   0.00007   3.64976
   R50        2.06714   0.00005   0.00003  -0.00001   0.00002   2.06716
   R51        2.07584   0.00001   0.00007  -0.00008  -0.00002   2.07582
   R52        2.07290   0.00000   0.00003  -0.00006  -0.00003   2.07287
   R53        2.92163   0.00004   0.00002  -0.00004  -0.00002   2.92161
   R54        2.07412   0.00003   0.00005  -0.00004   0.00001   2.07413
   R55        2.07583   0.00000   0.00004  -0.00008  -0.00004   2.07579
   R56        2.94729  -0.00001   0.00004   0.00000   0.00004   2.94734
   R57        2.07263   0.00005   0.00004  -0.00001   0.00003   2.07266
   R58        2.07058   0.00002   0.00002  -0.00004  -0.00003   2.07056
   R59        2.86565   0.00006   0.00004  -0.00005   0.00000   2.86565
   R60        2.44157  -0.00021  -0.00016   0.00004  -0.00012   2.44145
   R61        2.52840  -0.00009  -0.00001  -0.00010  -0.00011   2.52829
   R62        3.76207   0.00001   0.00008  -0.00002   0.00006   3.76213
   R63        1.96681   0.00000   0.00003   0.00009   0.00012   1.96693
   R64        1.91464   0.00005   0.00001   0.00000   0.00001   1.91465
    A1        1.93967   0.00005   0.00006   0.00015   0.00021   1.93988
    A2        1.93096   0.00000   0.00002  -0.00001   0.00000   1.93097
    A3        1.93384   0.00000   0.00011  -0.00008   0.00003   1.93387
    A4        1.88643  -0.00002  -0.00007  -0.00004  -0.00011   1.88631
    A5        1.88420  -0.00002   0.00007  -0.00005   0.00002   1.88422
    A6        1.88688   0.00000  -0.00019   0.00003  -0.00016   1.88672
    A7        1.99409   0.00011  -0.00001   0.00013   0.00011   1.99420
    A8        1.91148  -0.00003  -0.00004   0.00000  -0.00003   1.91145
    A9        1.91478  -0.00003   0.00006  -0.00004   0.00003   1.91480
   A10        1.87409  -0.00003   0.00004  -0.00004   0.00000   1.87409
   A11        1.90024  -0.00004  -0.00001  -0.00003  -0.00004   1.90020
   A12        1.86445   0.00001  -0.00004  -0.00003  -0.00008   1.86437
   A13        1.95902   0.00000   0.00031  -0.00018   0.00014   1.95916
   A14        1.91591   0.00002   0.00019  -0.00004   0.00015   1.91605
   A15        1.90303  -0.00001  -0.00009   0.00003  -0.00006   1.90297
   A16        1.88351   0.00001  -0.00013   0.00011  -0.00002   1.88349
   A17        1.89896   0.00000  -0.00015   0.00006  -0.00009   1.89887
   A18        1.90261  -0.00001  -0.00015   0.00003  -0.00012   1.90249
   A19        2.02081  -0.00014   0.00003  -0.00015  -0.00012   2.02069
   A20        2.12365   0.00006   0.00000   0.00011   0.00011   2.12376
   A21        2.13805   0.00008  -0.00003   0.00004   0.00001   2.13807
   A22        2.01639  -0.00003   0.00012   0.00018   0.00031   2.01670
   A23        1.48047  -0.00006   0.00032  -0.00033  -0.00001   1.48046
   A24        1.94275   0.00001  -0.00007   0.00000  -0.00007   1.94267
   A25        1.92408  -0.00001   0.00003   0.00001   0.00003   1.92412
   A26        1.95697  -0.00001   0.00000  -0.00006  -0.00005   1.95692
   A27        1.88444  -0.00001   0.00006  -0.00003   0.00003   1.88446
   A28        1.88909   0.00001  -0.00011   0.00004  -0.00006   1.88903
   A29        1.86328   0.00000   0.00009   0.00005   0.00014   1.86342
   A30        1.96931  -0.00004  -0.00023  -0.00013  -0.00036   1.96895
   A31        1.91753   0.00001   0.00005   0.00006   0.00012   1.91766
   A32        1.90963   0.00002   0.00002   0.00000   0.00002   1.90965
   A33        1.88743   0.00002   0.00003   0.00006   0.00009   1.88752
   A34        1.92083   0.00001   0.00010   0.00004   0.00014   1.92097
   A35        1.85557  -0.00002   0.00004  -0.00003   0.00001   1.85558
   A36        2.30724   0.00000   0.00012   0.00007   0.00020   2.30744
   A37        2.14200  -0.00002  -0.00016  -0.00012  -0.00030   2.14170
   A38        1.83394   0.00002   0.00005   0.00005   0.00010   1.83404
   A39        1.90878  -0.00005  -0.00007  -0.00006  -0.00014   1.90864
   A40        2.25384  -0.00001   0.00018  -0.00007   0.00011   2.25395
   A41        2.11989   0.00005  -0.00007   0.00014   0.00008   2.11997
   A42        1.90097   0.00000   0.00001  -0.00002  -0.00002   1.90095
   A43        2.18651   0.00000   0.00007   0.00002   0.00009   2.18660
   A44        2.19519   0.00000  -0.00006   0.00001  -0.00006   2.19514
   A45        1.91413   0.00000   0.00001   0.00004   0.00005   1.91418
   A46        2.16730   0.00001  -0.00008   0.00007  -0.00001   2.16728
   A47        2.20175  -0.00001   0.00007  -0.00011  -0.00003   2.20172
   A48        1.86692   0.00002   0.00001   0.00000   0.00001   1.86694
   A49        2.20796   0.00001   0.00037   0.00033   0.00073   2.20868
   A50        2.19971  -0.00003  -0.00025  -0.00049  -0.00077   2.19894
   A51        1.94750   0.00000  -0.00001   0.00000  -0.00001   1.94749
   A52        1.93406   0.00001   0.00004   0.00004   0.00008   1.93414
   A53        1.92227   0.00001  -0.00001   0.00004   0.00002   1.92229
   A54        1.88697   0.00000   0.00005   0.00001   0.00007   1.88705
   A55        1.88279  -0.00001   0.00000  -0.00007  -0.00006   1.88273
   A56        1.88835  -0.00001  -0.00009  -0.00002  -0.00010   1.88825
   A57        1.96340   0.00001  -0.00010   0.00003  -0.00008   1.96331
   A58        1.90808   0.00001   0.00003   0.00010   0.00014   1.90822
   A59        1.91232   0.00000  -0.00002  -0.00003  -0.00005   1.91227
   A60        1.89516   0.00000   0.00007   0.00006   0.00014   1.89530
   A61        1.92448  -0.00001   0.00001  -0.00008  -0.00007   1.92441
   A62        1.85722  -0.00001   0.00002  -0.00008  -0.00007   1.85716
   A63        2.30235   0.00005  -0.00006   0.00023   0.00017   2.30252
   A64        2.15025  -0.00005   0.00003  -0.00023  -0.00020   2.15005
   A65        1.82722   0.00000   0.00001   0.00002   0.00003   1.82726
   A66        1.91549  -0.00002  -0.00004  -0.00005  -0.00009   1.91540
   A67        2.24410   0.00002   0.00009   0.00006   0.00015   2.24425
   A68        2.12348   0.00000  -0.00005  -0.00002  -0.00007   2.12341
   A69        1.90465   0.00001   0.00000  -0.00001   0.00000   1.90465
   A70        2.18909  -0.00001   0.00003  -0.00004  -0.00001   2.18908
   A71        2.18933   0.00000  -0.00003   0.00004   0.00001   2.18933
   A72        1.91395  -0.00001   0.00000   0.00000   0.00000   1.91394
   A73        2.17346   0.00001  -0.00006   0.00002  -0.00004   2.17342
   A74        2.19563   0.00000   0.00006  -0.00002   0.00005   2.19567
   A75        1.86332   0.00002   0.00002   0.00004   0.00006   1.86338
   A76        2.19463  -0.00005  -0.00089   0.00021  -0.00069   2.19394
   A77        2.15745   0.00003   0.00070  -0.00011   0.00059   2.15805
   A78        2.00439  -0.00004  -0.00005   0.00040   0.00034   2.00474
   A79        2.22575  -0.00002   0.00001   0.00009   0.00006   2.22581
   A80        1.96701   0.00004   0.00052  -0.00059  -0.00006   1.96694
   A81        1.04615   0.00002   0.00117  -0.00050   0.00069   1.04685
   A82        3.00575  -0.00007  -0.00039   0.00020  -0.00017   3.00558
   A83        1.88480   0.00000  -0.00001   0.00000  -0.00001   1.88480
   A84        1.88189  -0.00001  -0.00004  -0.00006  -0.00009   1.88179
   A85        1.95281  -0.00001   0.00004   0.00003   0.00006   1.95287
   A86        1.87484  -0.00001   0.00003   0.00003   0.00006   1.87490
   A87        1.94213   0.00003  -0.00001   0.00002   0.00002   1.94214
   A88        1.92449   0.00000  -0.00001  -0.00003  -0.00004   1.92445
   A89        1.91735   0.00003   0.00000   0.00011   0.00010   1.91746
   A90        1.91414   0.00005   0.00001   0.00005   0.00006   1.91419
   A91        1.99034  -0.00010  -0.00007  -0.00005  -0.00012   1.99023
   A92        1.86655  -0.00002   0.00002  -0.00010  -0.00007   1.86648
   A93        1.87810   0.00004  -0.00001   0.00002   0.00002   1.87812
   A94        1.89301   0.00001   0.00005  -0.00004   0.00001   1.89303
   A95        1.91735   0.00000  -0.00001   0.00003   0.00001   1.91735
   A96        1.91237   0.00003   0.00004   0.00002   0.00006   1.91243
   A97        1.92035  -0.00007  -0.00001  -0.00010  -0.00009   1.92026
   A98        1.88812  -0.00001  -0.00001   0.00004   0.00003   1.88815
   A99        1.92601   0.00003   0.00003  -0.00008  -0.00005   1.92596
   A100       1.89922   0.00003  -0.00004   0.00009   0.00005   1.89927
   A101       2.07045   0.00025   0.00006   0.00022   0.00029   2.07074
   A102       2.07359   0.00007  -0.00014  -0.00003  -0.00017   2.07342
   A103       2.13702  -0.00033   0.00008  -0.00020  -0.00012   2.13690
   A104       2.55715  -0.00024   0.00066   0.00007   0.00073   2.55788
   A105       2.14776  -0.00009   0.00030  -0.00005   0.00026   2.14802
   A106       2.08011   0.00000  -0.00005   0.00001  -0.00004   2.08007
   A107       2.03051   0.00007  -0.00018   0.00025   0.00007   2.03058
   A108       1.73084   0.00005  -0.00074  -0.00057  -0.00135   1.72949
   A109       1.87543  -0.00004  -0.00023  -0.00024  -0.00044   1.87499
   A110       1.79849   0.00003   0.00195   0.00036   0.00232   1.80081
   A111       1.98198  -0.00004   0.00179  -0.00030   0.00148   1.98346
   A112       1.89005   0.00000  -0.00115   0.00007  -0.00107   1.88898
   A113       2.13338   0.00001  -0.00140   0.00050  -0.00092   2.13246
    D1       -0.95873  -0.00001   0.00052  -0.00039   0.00013  -0.95860
    D2        1.14409   0.00000   0.00053  -0.00036   0.00017   1.14426
    D3       -3.09794  -0.00002   0.00049  -0.00042   0.00007  -3.09787
    D4       -3.05450  -0.00001   0.00056  -0.00043   0.00013  -3.05437
    D5       -0.95169   0.00000   0.00057  -0.00039   0.00017  -0.95152
    D6        1.08946  -0.00002   0.00053  -0.00046   0.00008   1.08954
    D7        1.13616   0.00000   0.00072  -0.00041   0.00031   1.13647
    D8       -3.04422   0.00001   0.00073  -0.00037   0.00036  -3.04386
    D9       -1.00306  -0.00001   0.00069  -0.00043   0.00026  -1.00280
   D10       -1.02607  -0.00001   0.00015   0.00096   0.00110  -1.02496
   D11        1.06860   0.00001   0.00032   0.00095   0.00127   1.06987
   D12       -3.13144   0.00000   0.00020   0.00098   0.00117  -3.13026
   D13        3.13360  -0.00002   0.00018   0.00090   0.00108   3.13468
   D14       -1.05492   0.00000   0.00035   0.00089   0.00125  -1.05367
   D15        1.02823  -0.00001   0.00023   0.00092   0.00115   1.02938
   D16        1.12105   0.00000   0.00021   0.00098   0.00119   1.12224
   D17       -3.06747   0.00002   0.00039   0.00097   0.00136  -3.06611
   D18       -0.98432   0.00002   0.00026   0.00100   0.00126  -0.98306
   D19       -1.34870   0.00003   0.00478  -0.00094   0.00384  -1.34485
   D20        1.75446   0.00004   0.00503  -0.00111   0.00391   1.75837
   D21        2.82109   0.00001   0.00443  -0.00084   0.00359   2.82468
   D22       -0.35894   0.00001   0.00468  -0.00102   0.00365  -0.35529
   D23        0.75902   0.00001   0.00477  -0.00097   0.00379   0.76282
   D24       -2.42101   0.00002   0.00501  -0.00115   0.00386  -2.41715
   D25        3.11621   0.00000   0.00116   0.00017   0.00133   3.11754
   D26        0.01340   0.00000   0.00091   0.00035   0.00126   0.01466
   D27        2.99540   0.00002  -0.00073  -0.00009  -0.00084   2.99456
   D28       -0.18723   0.00002  -0.00047  -0.00029  -0.00077  -0.18800
   D29       -1.50330   0.00001  -0.00060  -0.00084  -0.00144  -1.50474
   D30        1.06164  -0.00006  -0.00117   0.00027  -0.00089   1.06075
   D31       -0.99128  -0.00001  -0.00049   0.00024  -0.00025  -0.99154
   D32        1.11628  -0.00001  -0.00056   0.00027  -0.00029   1.11599
   D33       -3.13597  -0.00001  -0.00048   0.00028  -0.00020  -3.13617
   D34       -3.08201   0.00000  -0.00054   0.00027  -0.00026  -3.08227
   D35       -0.97445   0.00000  -0.00061   0.00030  -0.00030  -0.97475
   D36        1.05648   0.00000  -0.00053   0.00031  -0.00020   1.05628
   D37        1.12781   0.00000  -0.00067   0.00025  -0.00042   1.12739
   D38       -3.04781   0.00000  -0.00074   0.00028  -0.00046  -3.04827
   D39       -1.01688   0.00000  -0.00066   0.00029  -0.00037  -1.01725
   D40        2.35712  -0.00001  -0.00365  -0.00248  -0.00612   2.35100
   D41       -0.78047  -0.00002  -0.00319  -0.00232  -0.00549  -0.78596
   D42        0.23247  -0.00001  -0.00359  -0.00252  -0.00610   0.22636
   D43       -2.90512  -0.00002  -0.00313  -0.00235  -0.00548  -2.91060
   D44       -1.78763  -0.00001  -0.00371  -0.00254  -0.00625  -1.79388
   D45        1.35797  -0.00001  -0.00325  -0.00237  -0.00562   1.35235
   D46        3.14003   0.00001   0.00045   0.00026   0.00069   3.14073
   D47       -0.04093   0.00001   0.00155   0.00048   0.00204  -0.03889
   D48       -0.00505   0.00002   0.00005   0.00011   0.00015  -0.00490
   D49        3.09718   0.00001   0.00115   0.00033   0.00149   3.09867
   D50        3.13884   0.00001  -0.00034  -0.00004  -0.00038   3.13846
   D51        0.02996   0.00000  -0.00080  -0.00011  -0.00091   0.02905
   D52        0.00032   0.00001   0.00001   0.00009   0.00010   0.00041
   D53       -3.10856  -0.00001  -0.00045   0.00002  -0.00043  -3.10899
   D54        0.00802  -0.00004  -0.00008  -0.00027  -0.00034   0.00768
   D55       -2.99918   0.00001  -0.00108   0.00101  -0.00005  -2.99923
   D56       -3.09778  -0.00003  -0.00110  -0.00047  -0.00156  -3.09934
   D57        0.17821   0.00001  -0.00209   0.00081  -0.00127   0.17694
   D58        0.00476  -0.00003  -0.00006  -0.00026  -0.00032   0.00444
   D59       -3.13307  -0.00003  -0.00060  -0.00059  -0.00120  -3.13427
   D60        3.11343  -0.00002   0.00040  -0.00019   0.00022   3.11365
   D61       -0.02440  -0.00001  -0.00014  -0.00052  -0.00066  -0.02506
   D62       -0.00776   0.00004   0.00009   0.00032   0.00040  -0.00736
   D63        3.00025   0.00000   0.00113  -0.00086   0.00026   3.00051
   D64        3.12998   0.00003   0.00064   0.00066   0.00130   3.13128
   D65       -0.14519  -0.00001   0.00169  -0.00052   0.00116  -0.14403
   D66        2.04332  -0.00005   0.01098  -0.00043   0.01053   2.05386
   D67       -0.02262  -0.00002   0.00941   0.00023   0.00965  -0.01297
   D68       -2.29678  -0.00003   0.01004  -0.00044   0.00958  -2.28719
   D69       -0.93912   0.00000   0.00977   0.00102   0.01079  -0.92833
   D70       -3.00506   0.00003   0.00820   0.00169   0.00990  -2.99516
   D71        1.00396   0.00002   0.00883   0.00101   0.00984   1.01380
   D72       -1.05719   0.00000   0.00049  -0.00014   0.00035  -1.05684
   D73        3.11912  -0.00001   0.00044  -0.00030   0.00013   3.11926
   D74        1.09006   0.00000   0.00041  -0.00024   0.00016   1.09022
   D75        1.04659   0.00001   0.00058  -0.00009   0.00049   1.04708
   D76       -1.06028  -0.00001   0.00053  -0.00026   0.00027  -1.06001
   D77       -3.08935   0.00000   0.00050  -0.00020   0.00030  -3.08905
   D78        3.13545   0.00001   0.00049  -0.00007   0.00042   3.13587
   D79        1.02858   0.00000   0.00044  -0.00024   0.00020   1.02878
   D80       -1.00049   0.00001   0.00042  -0.00018   0.00024  -1.00026
   D81       -1.66228  -0.00001   0.00153  -0.00152   0.00001  -1.66227
   D82        1.37712   0.00001   0.00131  -0.00128   0.00003   1.37716
   D83        0.45200   0.00001   0.00155  -0.00132   0.00023   0.45223
   D84       -2.79179   0.00002   0.00134  -0.00108   0.00025  -2.79154
   D85        2.48049  -0.00001   0.00162  -0.00144   0.00018   2.48067
   D86       -0.76330   0.00001   0.00141  -0.00120   0.00021  -0.76309
   D87        3.03819   0.00002  -0.00034   0.00025  -0.00010   3.03809
   D88       -0.11998   0.00000  -0.00036   0.00013  -0.00023  -0.12021
   D89       -0.01504   0.00001  -0.00016   0.00005  -0.00011  -0.01515
   D90        3.10997  -0.00001  -0.00017  -0.00007  -0.00023   3.10974
   D91       -3.05448  -0.00001   0.00029  -0.00022   0.00007  -3.05441
   D92        0.10292  -0.00002   0.00001   0.00015   0.00016   0.10308
   D93        0.00855   0.00001   0.00012  -0.00002   0.00010   0.00865
   D94       -3.11723   0.00000  -0.00016   0.00035   0.00019  -3.11704
   D95        0.01620  -0.00002   0.00015  -0.00007   0.00008   0.01628
   D96       -2.74647  -0.00003   0.00040  -0.00041   0.00001  -2.74646
   D97       -3.11016   0.00000   0.00015   0.00004   0.00019  -3.10997
   D98        0.41036  -0.00001   0.00041  -0.00031   0.00012   0.41048
   D99        0.00128  -0.00002  -0.00003  -0.00002  -0.00006   0.00122
   D100       3.12522   0.00001   0.00000   0.00012   0.00012   3.12534
   D101       3.12706  -0.00001   0.00024  -0.00039  -0.00014   3.12691
   D102      -0.03219   0.00001   0.00028  -0.00025   0.00003  -0.03216
   D103      -0.01052   0.00002  -0.00007   0.00005  -0.00002  -0.01054
   D104       2.76224   0.00001  -0.00076   0.00048  -0.00029   2.76195
   D105      -3.13419   0.00000  -0.00010  -0.00009  -0.00019  -3.13438
   D106      -0.36143  -0.00001  -0.00079   0.00034  -0.00046  -0.36189
   D107       1.18498   0.00003   0.00121   0.00081   0.00201   1.18699
   D108      -3.11389   0.00000   0.00120   0.00011   0.00131  -3.11258
   D109      -0.68442  -0.00002  -0.00029   0.00062   0.00032  -0.68411
   D110      -1.51729   0.00002   0.00174   0.00036   0.00210  -1.51520
   D111       0.46702  -0.00001   0.00173  -0.00033   0.00139   0.46842
   D112       2.89649  -0.00003   0.00024   0.00017   0.00040   2.89690
   D113      -0.81754  -0.00003   0.00056  -0.00008   0.00049  -0.81705
   D114       1.85466  -0.00007   0.00183  -0.00049   0.00136   1.85601
   D115       2.94842  -0.00004  -0.00203   0.00116  -0.00088   2.94755
   D116       0.20624   0.00001  -0.00299   0.00136  -0.00163   0.20461
   D117       2.89606  -0.00006  -0.00348  -0.00031  -0.00382   2.89224
   D118       1.00023  -0.00008  -0.00332   0.00064  -0.00267   0.99756
   D119      -1.31796  -0.00005  -0.00200   0.00033  -0.00167  -1.31962
   D120      -0.70666  -0.00012  -0.00236  -0.00050  -0.00288  -0.70954
   D121      -2.60250  -0.00014  -0.00219   0.00046  -0.00172  -2.60422
   D122       1.36251  -0.00011  -0.00087   0.00014  -0.00073   1.36178
   D123       3.07009   0.00000   0.00025  -0.00037  -0.00013   3.06996
   D124       1.02332  -0.00002   0.00021  -0.00035  -0.00014   1.02318
   D125      -1.10336   0.00000   0.00019  -0.00030  -0.00011  -1.10347
   D126      -1.10287   0.00001   0.00026  -0.00033  -0.00008  -1.10295
   D127       3.13355  -0.00001   0.00022  -0.00031  -0.00009   3.13346
   D128       1.00687   0.00001   0.00020  -0.00026  -0.00006   1.00681
   D129       0.97572   0.00001   0.00027  -0.00030  -0.00002   0.97569
   D130      -1.07105  -0.00001   0.00024  -0.00028  -0.00003  -1.07108
   D131       3.08546   0.00001   0.00022  -0.00022   0.00000   3.08545
   D132      -1.13971   0.00001   0.00113  -0.00053   0.00061  -1.13910
   D133       3.07148   0.00000   0.00113  -0.00061   0.00053   3.07201
   D134       0.98405   0.00000   0.00115  -0.00067   0.00049   0.98454
   D135       0.99175   0.00001   0.00108  -0.00040   0.00068   0.99243
   D136      -1.08024   0.00000   0.00108  -0.00048   0.00060  -1.07965
   D137       3.11551   0.00000   0.00110  -0.00055   0.00056   3.11607
   D138       3.00519   0.00000   0.00114  -0.00052   0.00061   3.00580
   D139       0.93320   0.00000   0.00113  -0.00061   0.00053   0.93373
   D140      -1.15423  -0.00001   0.00116  -0.00067   0.00049  -1.15374
   D141       1.22648   0.00001   0.00197   0.00014   0.00211   1.22860
   D142      -1.84675   0.00006   0.00184   0.00025   0.00210  -1.84466
   D143      -2.93811  -0.00002   0.00196   0.00006   0.00203  -2.93608
   D144       0.27184   0.00003   0.00183   0.00017   0.00201   0.27385
   D145      -0.86894   0.00000   0.00194   0.00012   0.00207  -0.86687
   D146       2.34102   0.00005   0.00181   0.00024   0.00205   2.34306
   D147      -2.90952  -0.00022   0.00125   0.00022   0.00147  -2.90805
   D148       0.16110  -0.00025   0.00138   0.00011   0.00149   0.16258
   D149       2.83462  -0.00010   0.00048   0.00026   0.00074   2.83536
   D150      -0.06063  -0.00002   0.00012  -0.00079  -0.00066  -0.06129
   D151      -0.23587  -0.00007   0.00034   0.00037   0.00071  -0.23517
   D152      -3.13112   0.00001  -0.00001  -0.00069  -0.00070  -3.13182
   D153       1.71070  -0.00027   0.00074  -0.00098  -0.00021   1.71050
   D154      -2.75015  -0.00021   0.00032  -0.00143  -0.00112  -2.75127
   D155      -0.39538  -0.00025   0.00027  -0.00129  -0.00104  -0.39642
         Item               Value     Threshold  Converged?
 Maximum Force            0.000326     0.000450     YES
 RMS     Force            0.000053     0.000300     YES
 Maximum Displacement     0.050611     0.001800     NO 
 RMS     Displacement     0.006669     0.001200     NO 
 Predicted change in Energy=-8.049005D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.150851    0.752573    0.983334
      2          6           0       -4.509538    1.494704   -0.324508
      3          6           0       -4.641657    0.568818   -1.570175
      4          6           0       -3.364759   -0.202383   -1.851187
      5          8           0       -2.383049    0.491756   -2.434432
      6          8           0       -3.231592   -1.416323   -1.511107
      7          6           0       -1.302889    5.023604    1.768982
      8          6           0       -0.729528    4.561615    0.409939
      9          6           0       -0.241254    3.141729    0.436395
     10          6           0       -0.408751    2.084025   -0.441187
     11          7           0        0.542258    2.628159    1.482249
     12          6           0        0.822680    1.314504    1.222550
     13          7           0        0.263203    0.954925    0.056659
     14          6           0        6.032825    1.248448    1.191416
     15          6           0        5.965079   -0.195273    0.616658
     16          6           0        4.734743   -0.425553   -0.216231
     17          6           0        3.495780   -0.965327    0.091481
     18          7           0        4.610933    0.016778   -1.542936
     19          6           0        3.342196   -0.245872   -1.987053
     20          7           0        2.635232   -0.836701   -1.010831
     21          1           0       -4.866940   -0.052768    1.190718
     22          1           0       -4.159925    1.444324    1.835670
     23          1           0       -3.151129    0.307165    0.916707
     24          1           0       -5.468490    2.015563   -0.199725
     25          1           0       -3.754077    2.264937   -0.532669
     26          1           0       -5.445198   -0.157428   -1.408597
     27          1           0       -4.884615    1.180883   -2.446276
     28          1           0       -2.116532    4.368238    2.101624
     29          1           0       -1.700642    6.041044    1.686442
     30          1           0       -0.535692    5.045938    2.555891
     31          1           0       -1.498481    4.643552   -0.365832
     32          1           0        0.085987    5.235529    0.109087
     33          1           0       -0.976866    2.042747   -1.357561
     34          1           0        0.825386    3.141630    2.307023
     35          1           0        1.404480    0.680266    1.870645
     36          1           0        6.055229    2.000353    0.392461
     37          1           0        5.165404    1.454891    1.829817
     38          1           0        6.939042    1.372088    1.795129
     39          1           0        5.967465   -0.915085    1.442789
     40          1           0        6.868437   -0.398614    0.025256
     41          1           0        3.177192   -1.439548    1.005914
     42          1           0        5.347016    0.447687   -2.089282
     43          1           0        2.974139    0.005164   -2.969120
     44          8           0       -0.277647   -0.693093   -2.668851
     45          1           0       -0.158124   -1.276764   -3.437047
     46          1           0       -1.421855   -0.081910   -2.620556
     47          6           0       -2.330934   -1.742931    3.205403
     48          1           0       -2.403553   -1.168351    2.277404
     49          1           0       -3.196959   -2.416805    3.255870
     50          1           0       -2.412889   -1.039466    4.043043
     51          6           0       -1.002557   -2.528925    3.294289
     52          1           0       -0.932031   -3.033298    4.266564
     53          1           0       -0.155672   -1.832041    3.233028
     54          6           0       -0.830901   -3.613437    2.186625
     55          1           0       -1.586183   -4.398535    2.313701
     56          1           0        0.159326   -4.074196    2.274322
     57          6           0       -0.955477   -2.978912    0.814968
     58          8           0       -0.009484   -2.200671    0.404355
     59          7           0       -2.074405   -3.181940    0.110133
     60          1           0       -2.352382   -2.587663   -0.697914
     61          1           0       -2.788567   -3.796250    0.483160
     62         30           0        0.560870   -0.843121   -0.935484
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1720967      0.1087367      0.0927596
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2965.8622709535 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19714 LenP2D=   74256.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000246   -0.000339    0.000122 Ang=   0.05 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48720970     A.U. after    9 cycles
            NFock=  9  Conv=0.50D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19714 LenP2D=   74256.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000029199   -0.000038556    0.000003466
      3        6           0.000017308    0.000041843   -0.000013233
      4        6           0.000043079   -0.000140631    0.000080564
      5        8           0.000018657   -0.000064000    0.000043321
      6        8          -0.000017385   -0.000018269   -0.000039277
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000011251   -0.000027714    0.000012221
      9        6          -0.000004877   -0.000003172   -0.000029726
     10        6           0.000055419    0.000026504   -0.000019520
     11        7           0.000014497   -0.000027317    0.000000984
     12        6           0.000009578    0.000043514   -0.000048441
     13        7          -0.000152277   -0.000026227    0.000041933
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000002475    0.000017353   -0.000017119
     16        6          -0.000039812    0.000012792    0.000034247
     17        6           0.000010690    0.000038759    0.000002918
     18        7           0.000007509   -0.000053495   -0.000008808
     19        6          -0.000024633    0.000024853    0.000026864
     20        7           0.000023168   -0.000027382   -0.000053396
     21        1          -0.000025387   -0.000020507    0.000025542
     22        1           0.000003298    0.000013445    0.000016573
     23        1          -0.000003055   -0.000000053    0.000002877
     24        1          -0.000002710   -0.000002359   -0.000002035
     25        1          -0.000004667    0.000007567    0.000004907
     26        1          -0.000021436   -0.000005229   -0.000004084
     27        1          -0.000004785    0.000004623   -0.000015482
     28        1          -0.000002654    0.000008558   -0.000008935
     29        1          -0.000015988    0.000055138   -0.000008702
     30        1          -0.000004353    0.000009254   -0.000013335
     31        1           0.000010807    0.000008895   -0.000009482
     32        1           0.000005427    0.000006049   -0.000012176
     33        1          -0.000011323    0.000019163   -0.000008920
     34        1          -0.000014260    0.000002099    0.000005390
     35        1           0.000017219   -0.000008966   -0.000000843
     36        1           0.000007467   -0.000005804    0.000007272
     37        1           0.000029689   -0.000007936   -0.000012478
     38        1           0.000027116    0.000007887    0.000014216
     39        1           0.000015351   -0.000007868   -0.000004921
     40        1           0.000002813   -0.000008220    0.000003475
     41        1          -0.000001841   -0.000010833   -0.000005520
     42        1          -0.000003653    0.000009784    0.000007017
     43        1           0.000002664   -0.000012869   -0.000004834
     44        8          -0.000051132    0.000127295    0.000101135
     45        1           0.000049036   -0.000037277   -0.000028081
     46        1           0.000008018    0.000093594   -0.000149964
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000014469    0.000025250   -0.000031463
     49        1          -0.000018898    0.000003150    0.000003361
     50        1          -0.000006312    0.000007381   -0.000002619
     51        6           0.000012549    0.000029157   -0.000007171
     52        1           0.000004996   -0.000007221    0.000028781
     53        1           0.000021902   -0.000008664   -0.000004763
     54        6          -0.000003769   -0.000034055    0.000007228
     55        1          -0.000020104   -0.000027644    0.000009183
     56        1           0.000020367   -0.000005193    0.000015524
     57        6           0.000054918    0.000153671    0.000173372
     58        8           0.000015969   -0.000277896   -0.000190801
     59        7           0.000018194    0.000117364   -0.000142480
     60        1           0.000008680    0.000066867    0.000078148
     61        1          -0.000020835   -0.000024231    0.000029749
     62       30          -0.000040807    0.000059140    0.000103652
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000277896 RMS     0.000046987

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000251649 RMS     0.000041848
 Search for a local minimum.
 Step number 111 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   85   86   87   88   89
                                                     90   91   92   93   94
                                                     95   96   97   98   99
                                                    100  101  103  104  102
                                                    105  106  107  108  109
                                                    110  111
 DE= -2.00D-06 DEPred=-8.05D-07 R= 2.48D+00
 TightC=F SS=  1.41D+00  RLast= 3.24D-02 DXNew= 4.1491D-01 9.7145D-02
 Trust test= 2.48D+00 RLast= 3.24D-02 DXMaxT set to 2.47D-01
 ITU=  1  1  1  1  1 -1  0  0 -1  1  1  1  1 -1 -1 -1  0  1  1  0
 ITU=  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0 -1  0
 ITU=  0  0  0  0  0 -1  1  1  1  1  1  1  1  1  1  1  0  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  0  1  0  1  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1  1
     Eigenvalues ---    0.00048   0.00058   0.00124   0.00134   0.00219
     Eigenvalues ---    0.00237   0.00261   0.00283   0.00310   0.00342
     Eigenvalues ---    0.00404   0.00503   0.00649   0.00850   0.01074
     Eigenvalues ---    0.01187   0.01458   0.01551   0.01688   0.01795
     Eigenvalues ---    0.02090   0.02200   0.02235   0.02368   0.02383
     Eigenvalues ---    0.02618   0.02639   0.02758   0.02873   0.03049
     Eigenvalues ---    0.03315   0.03368   0.03697   0.03768   0.03919
     Eigenvalues ---    0.03963   0.04070   0.04255   0.04390   0.04528
     Eigenvalues ---    0.04630   0.04650   0.04775   0.05070   0.05200
     Eigenvalues ---    0.05277   0.05315   0.05374   0.05418   0.05466
     Eigenvalues ---    0.05504   0.05506   0.05573   0.05599   0.05653
     Eigenvalues ---    0.05681   0.05796   0.06407   0.07507   0.08331
     Eigenvalues ---    0.08635   0.08692   0.08902   0.09031   0.09373
     Eigenvalues ---    0.09477   0.09703   0.10905   0.11676   0.12287
     Eigenvalues ---    0.12429   0.12552   0.12808   0.12938   0.13190
     Eigenvalues ---    0.13335   0.13739   0.14885   0.15213   0.15333
     Eigenvalues ---    0.15700   0.15799   0.15912   0.15934   0.15964
     Eigenvalues ---    0.15988   0.16003   0.16014   0.16041   0.16051
     Eigenvalues ---    0.16055   0.16079   0.16113   0.16180   0.16273
     Eigenvalues ---    0.16569   0.16628   0.16782   0.17666   0.18900
     Eigenvalues ---    0.19444   0.20357   0.20810   0.21603   0.22472
     Eigenvalues ---    0.22790   0.22836   0.23078   0.23483   0.23926
     Eigenvalues ---    0.24262   0.24737   0.25029   0.26110   0.26783
     Eigenvalues ---    0.27683   0.28533   0.29020   0.29435   0.29647
     Eigenvalues ---    0.30054   0.31006   0.32509   0.32530   0.33453
     Eigenvalues ---    0.34387   0.35648   0.36263   0.36723   0.36847
     Eigenvalues ---    0.36956   0.36999   0.37129   0.37162   0.37204
     Eigenvalues ---    0.37206   0.37215   0.37220   0.37229   0.37238
     Eigenvalues ---    0.37243   0.37244   0.37248   0.37261   0.37268
     Eigenvalues ---    0.37274   0.37293   0.37354   0.37437   0.37572
     Eigenvalues ---    0.37742   0.37972   0.38189   0.38855   0.40337
     Eigenvalues ---    0.42431   0.43655   0.44907   0.47085   0.47410
     Eigenvalues ---    0.47706   0.47756   0.48800   0.50102   0.51016
     Eigenvalues ---    0.52475   0.56668   0.58366   0.59733   0.60209
     Eigenvalues ---    0.61043   0.64276   0.67741   1.700111000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   111  110  109  108  107
 RFO step:  Lambda=-8.50135725D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.96843   -0.38286   -0.78060    0.39093   -0.19590
 Iteration  1 RMS(Cart)=  0.00936442 RMS(Int)=  0.00003273
 Iteration  2 RMS(Cart)=  0.00005203 RMS(Int)=  0.00000524
 Iteration  3 RMS(Cart)=  0.00000009 RMS(Int)=  0.00000524
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438  -0.00002   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105  -0.00004   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00003   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383  -0.00002   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00010   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691  -0.00004   0.00000   0.00000   0.00000   3.25691
   X14       10.67115   0.00007   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00000   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00001   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00004   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00005   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752  -0.00001   0.00000   0.00000   0.00000   6.28752
    R1        2.92136   0.00000   0.00000   0.00000   0.00000   2.92136
    R2        2.07385   0.00004   0.00004   0.00005   0.00009   2.07395
    R3        2.07447   0.00002  -0.00001   0.00001  -0.00001   2.07446
    R4        2.07205   0.00000  -0.00008  -0.00001  -0.00009   2.07196
    R5        2.94361   0.00002   0.00014   0.00003   0.00017   2.94378
    R6        2.07565   0.00000  -0.00001   0.00000  -0.00001   2.07564
    R7        2.07639   0.00000   0.00006   0.00001   0.00006   2.07645
    R8        2.86852   0.00002  -0.00008   0.00003  -0.00005   2.86847
    R9        2.06942   0.00002   0.00003   0.00002   0.00006   2.06947
   R10        2.07113   0.00002  -0.00008  -0.00002  -0.00009   2.07104
   R11        2.52528   0.00005   0.00009  -0.00012  -0.00004   2.52525
   R12        2.39559  -0.00002  -0.00002  -0.00005  -0.00007   2.39552
   R13        2.14434  -0.00010   0.00056  -0.00045   0.00011   2.14445
   R14        6.85919  -0.00003  -0.00159   0.00307   0.00148   6.86068
   R15        2.92094   0.00000   0.00016  -0.00009   0.00009   2.92103
   R16        2.07196   0.00000  -0.00001   0.00001   0.00000   2.07196
   R17        2.07027   0.00006   0.00000   0.00012   0.00011   2.07037
   R18        2.07725  -0.00001  -0.00001  -0.00004  -0.00005   2.07720
   R19        2.83785  -0.00004  -0.00008  -0.00004  -0.00011   2.83774
   R20        2.06994   0.00000  -0.00002   0.00000  -0.00002   2.06992
   R21        2.07847   0.00001   0.00002   0.00002   0.00004   2.07851
   R22        2.61640  -0.00003   0.00003   0.00003   0.00006   2.61645
   R23        2.65334   0.00000  -0.00003  -0.00010  -0.00013   2.65320
   R24        2.65521   0.00002   0.00010   0.00000   0.00010   2.65531
   R25        2.03898   0.00001   0.00002  -0.00001   0.00002   2.03899
   R26        2.58539  -0.00004   0.00013   0.00004   0.00018   2.58557
   R27        1.91233   0.00000   0.00002   0.00000   0.00002   1.91235
   R28        2.53647  -0.00004  -0.00002  -0.00008  -0.00010   2.53637
   R29        2.03598   0.00001   0.00002   0.00003   0.00005   2.03603
   R30        3.92132  -0.00003   0.00093   0.00022   0.00115   3.92246
   R31        2.93928   0.00000  -0.00014   0.00002  -0.00012   2.93915
   R32        2.07371  -0.00001   0.00004  -0.00001   0.00004   2.07374
   R33        2.07233  -0.00003   0.00000  -0.00011  -0.00010   2.07222
   R34        2.07094   0.00003   0.00004   0.00007   0.00011   2.07105
   R35        2.84117   0.00000   0.00000  -0.00001   0.00000   2.84117
   R36        2.07063   0.00000   0.00000  -0.00001  -0.00001   2.07062
   R37        2.07626   0.00000   0.00000   0.00002   0.00002   2.07627
   R38        2.61921  -0.00002  -0.00003  -0.00002  -0.00005   2.61917
   R39        2.65312   0.00000   0.00001  -0.00003  -0.00002   2.65310
   R40        2.65382   0.00001  -0.00002  -0.00002  -0.00004   2.65379
   R41        2.03755   0.00000  -0.00001  -0.00001  -0.00001   2.03754
   R42        2.58825  -0.00001   0.00000  -0.00002  -0.00002   2.58823
   R43        1.91413   0.00000  -0.00001  -0.00001  -0.00002   1.91411
   R44        2.53666  -0.00004  -0.00006  -0.00006  -0.00011   2.53655
   R45        2.03787   0.00000   0.00000  -0.00001   0.00000   2.03787
   R46        3.92258  -0.00001   0.00015  -0.00039  -0.00023   3.92235
   R47        1.83710   0.00007  -0.00001   0.00003   0.00002   1.83713
   R48        2.45307  -0.00005  -0.00086   0.00031  -0.00055   2.45252
   R49        3.64976  -0.00001   0.00009   0.00026   0.00035   3.65011
   R50        2.06716   0.00004  -0.00002   0.00007   0.00005   2.06721
   R51        2.07582   0.00001   0.00007   0.00000   0.00007   2.07589
   R52        2.07287   0.00000   0.00001   0.00001   0.00002   2.07289
   R53        2.92161   0.00004  -0.00010   0.00005  -0.00004   2.92157
   R54        2.07413   0.00003   0.00003   0.00002   0.00005   2.07418
   R55        2.07579   0.00001   0.00001   0.00001   0.00002   2.07581
   R56        2.94734   0.00000   0.00003   0.00002   0.00005   2.94739
   R57        2.07266   0.00003   0.00004   0.00004   0.00008   2.07274
   R58        2.07056   0.00002  -0.00001   0.00001   0.00001   2.07056
   R59        2.86565   0.00005   0.00009  -0.00003   0.00006   2.86571
   R60        2.44145  -0.00013  -0.00014  -0.00012  -0.00026   2.44120
   R61        2.52829  -0.00001  -0.00014  -0.00001  -0.00015   2.52814
   R62        3.76213  -0.00002  -0.00009  -0.00011  -0.00020   3.76193
   R63        1.96693  -0.00003   0.00016   0.00002   0.00018   1.96711
   R64        1.91465   0.00004   0.00000   0.00002   0.00002   1.91467
    A1        1.93988   0.00003  -0.00002   0.00018   0.00016   1.94003
    A2        1.93097   0.00000   0.00004  -0.00004   0.00000   1.93096
    A3        1.93387   0.00000  -0.00015  -0.00002  -0.00017   1.93370
    A4        1.88631  -0.00001   0.00007  -0.00007   0.00000   1.88631
    A5        1.88422  -0.00001  -0.00017  -0.00005  -0.00023   1.88399
    A6        1.88672   0.00000   0.00024   0.00000   0.00024   1.88696
    A7        1.99420   0.00009   0.00004   0.00021   0.00025   1.99445
    A8        1.91145  -0.00003   0.00006  -0.00003   0.00003   1.91148
    A9        1.91480  -0.00003  -0.00007  -0.00007  -0.00014   1.91467
   A10        1.87409  -0.00003  -0.00005  -0.00006  -0.00011   1.87397
   A11        1.90020  -0.00003   0.00006  -0.00001   0.00005   1.90026
   A12        1.86437   0.00001  -0.00006  -0.00005  -0.00010   1.86427
   A13        1.95916   0.00000  -0.00029  -0.00005  -0.00034   1.95882
   A14        1.91605   0.00001  -0.00022  -0.00004  -0.00026   1.91579
   A15        1.90297  -0.00001   0.00010  -0.00001   0.00009   1.90307
   A16        1.88349   0.00000   0.00013   0.00004   0.00017   1.88366
   A17        1.89887   0.00000   0.00021  -0.00001   0.00021   1.89908
   A18        1.90249   0.00000   0.00008   0.00006   0.00014   1.90263
   A19        2.02069  -0.00011   0.00015  -0.00013   0.00001   2.02070
   A20        2.12376   0.00005   0.00002   0.00000   0.00001   2.12377
   A21        2.13807   0.00007  -0.00017   0.00013  -0.00004   2.13803
   A22        2.01670  -0.00003  -0.00061   0.00014  -0.00047   2.01623
   A23        1.48046  -0.00005   0.00052  -0.00044   0.00008   1.48054
   A24        1.94267   0.00000  -0.00007   0.00003  -0.00005   1.94263
   A25        1.92412   0.00000   0.00004   0.00001   0.00005   1.92417
   A26        1.95692   0.00000  -0.00013   0.00002  -0.00011   1.95681
   A27        1.88446   0.00000   0.00014  -0.00004   0.00011   1.88457
   A28        1.88903   0.00001  -0.00027   0.00004  -0.00023   1.88879
   A29        1.86342   0.00000   0.00031  -0.00007   0.00024   1.86366
   A30        1.96895  -0.00004   0.00002   0.00008   0.00010   1.96905
   A31        1.91766   0.00001   0.00008   0.00003   0.00010   1.91775
   A32        1.90965   0.00002  -0.00007  -0.00006  -0.00013   1.90952
   A33        1.88752   0.00002  -0.00013   0.00004  -0.00009   1.88743
   A34        1.92097   0.00001   0.00005  -0.00002   0.00002   1.92100
   A35        1.85558  -0.00001   0.00006  -0.00007   0.00000   1.85558
   A36        2.30744   0.00001  -0.00018  -0.00009  -0.00028   2.30716
   A37        2.14170  -0.00003   0.00016   0.00005   0.00023   2.14193
   A38        1.83404   0.00001   0.00001   0.00004   0.00005   1.83409
   A39        1.90864  -0.00002   0.00003  -0.00005  -0.00001   1.90863
   A40        2.25395  -0.00001   0.00001  -0.00012  -0.00012   2.25384
   A41        2.11997   0.00003  -0.00002   0.00015   0.00013   2.12010
   A42        1.90095   0.00000  -0.00003  -0.00002  -0.00006   1.90090
   A43        2.18660   0.00000   0.00014   0.00003   0.00017   2.18677
   A44        2.19514   0.00001  -0.00009   0.00000  -0.00010   2.19504
   A45        1.91418   0.00000   0.00005   0.00001   0.00006   1.91424
   A46        2.16728   0.00000  -0.00013  -0.00004  -0.00016   2.16712
   A47        2.20172  -0.00001   0.00007   0.00003   0.00010   2.20182
   A48        1.86694   0.00001  -0.00006   0.00002  -0.00005   1.86689
   A49        2.20868   0.00000   0.00013   0.00039   0.00048   2.20917
   A50        2.19894  -0.00001  -0.00032  -0.00084  -0.00114   2.19780
   A51        1.94749   0.00000   0.00004   0.00000   0.00004   1.94753
   A52        1.93414   0.00000   0.00009   0.00009   0.00018   1.93432
   A53        1.92229   0.00000   0.00009   0.00000   0.00009   1.92239
   A54        1.88705   0.00000  -0.00009   0.00000  -0.00009   1.88695
   A55        1.88273  -0.00001  -0.00009  -0.00015  -0.00025   1.88248
   A56        1.88825   0.00000  -0.00005   0.00006   0.00001   1.88826
   A57        1.96331   0.00000  -0.00009   0.00011   0.00004   1.96335
   A58        1.90822   0.00000   0.00011   0.00008   0.00019   1.90841
   A59        1.91227   0.00000  -0.00002   0.00000  -0.00003   1.91225
   A60        1.89530   0.00000   0.00003  -0.00010  -0.00008   1.89521
   A61        1.92441   0.00000   0.00001  -0.00004  -0.00003   1.92438
   A62        1.85716  -0.00001  -0.00004  -0.00006  -0.00009   1.85706
   A63        2.30252   0.00004   0.00005   0.00017   0.00022   2.30274
   A64        2.15005  -0.00003  -0.00004  -0.00009  -0.00013   2.14991
   A65        1.82726  -0.00001   0.00000   0.00001   0.00000   1.82726
   A66        1.91540   0.00000  -0.00001  -0.00004  -0.00005   1.91536
   A67        2.24425   0.00001  -0.00003  -0.00005  -0.00008   2.24417
   A68        2.12341  -0.00001   0.00005   0.00008   0.00013   2.12354
   A69        1.90465   0.00001   0.00000   0.00001   0.00001   1.90466
   A70        2.18908  -0.00001  -0.00001   0.00004   0.00003   2.18912
   A71        2.18933   0.00000   0.00000  -0.00004  -0.00004   2.18929
   A72        1.91394  -0.00001  -0.00002  -0.00003  -0.00005   1.91390
   A73        2.17342   0.00000   0.00007   0.00007   0.00014   2.17356
   A74        2.19567   0.00000  -0.00005  -0.00004  -0.00009   2.19559
   A75        1.86338   0.00001   0.00004   0.00005   0.00008   1.86346
   A76        2.19394  -0.00002   0.00068   0.00083   0.00151   2.19546
   A77        2.15805   0.00001  -0.00051  -0.00059  -0.00109   2.15695
   A78        2.00474  -0.00004   0.00044   0.00036   0.00080   2.00553
   A79        2.22581  -0.00002   0.00015  -0.00068  -0.00052   2.22529
   A80        1.96694   0.00004  -0.00040  -0.00008  -0.00049   1.96645
   A81        1.04685   0.00001  -0.00036  -0.00185  -0.00222   1.04463
   A82        3.00558  -0.00007  -0.00029  -0.00027  -0.00057   3.00501
   A83        1.88480   0.00000  -0.00001  -0.00006  -0.00006   1.88473
   A84        1.88179   0.00000  -0.00003  -0.00001  -0.00004   1.88175
   A85        1.95287  -0.00002  -0.00004  -0.00006  -0.00010   1.95277
   A86        1.87490  -0.00001  -0.00003   0.00006   0.00003   1.87493
   A87        1.94214   0.00002   0.00005   0.00018   0.00023   1.94237
   A88        1.92445   0.00001   0.00005  -0.00011  -0.00006   1.92439
   A89        1.91746   0.00001   0.00014   0.00017   0.00031   1.91777
   A90        1.91419   0.00004   0.00002  -0.00010  -0.00008   1.91411
   A91        1.99023  -0.00006  -0.00010   0.00004  -0.00006   1.99017
   A92        1.86648  -0.00001  -0.00010  -0.00009  -0.00019   1.86629
   A93        1.87812   0.00002   0.00000   0.00006   0.00006   1.87818
   A94        1.89303   0.00000   0.00004  -0.00009  -0.00005   1.89297
   A95        1.91735   0.00000  -0.00008   0.00016   0.00008   1.91744
   A96        1.91243   0.00002   0.00000  -0.00004  -0.00004   1.91240
   A97        1.92026  -0.00005   0.00008  -0.00025  -0.00018   1.92008
   A98        1.88815  -0.00001   0.00003  -0.00004  -0.00001   1.88814
   A99        1.92596   0.00003  -0.00010  -0.00005  -0.00015   1.92581
   A100       1.89927   0.00002   0.00007   0.00022   0.00030   1.89957
   A101       2.07074   0.00017   0.00028   0.00007   0.00035   2.07109
   A102       2.07342   0.00008  -0.00010  -0.00005  -0.00015   2.07327
   A103       2.13690  -0.00025  -0.00016  -0.00006  -0.00022   2.13668
   A104       2.55788  -0.00021  -0.00062  -0.00074  -0.00136   2.55652
   A105       2.14802  -0.00007   0.00021  -0.00022  -0.00002   2.14800
   A106       2.08007   0.00001  -0.00001  -0.00002  -0.00002   2.08005
   A107       2.03058   0.00005   0.00028   0.00024   0.00051   2.03109
   A108       1.72949   0.00004  -0.00166   0.00042  -0.00120   1.72829
   A109       1.87499  -0.00003   0.00092  -0.00061   0.00029   1.87527
   A110       1.80081   0.00002   0.00045  -0.00106  -0.00062   1.80019
   A111       1.98346  -0.00004  -0.00087  -0.00219  -0.00306   1.98040
   A112       1.88898   0.00001   0.00114   0.00052   0.00165   1.89062
   A113       2.13246   0.00001  -0.00020   0.00255   0.00235   2.13482
    D1       -0.95860  -0.00001  -0.00106  -0.00074  -0.00180  -0.96040
    D2        1.14426   0.00000  -0.00105  -0.00070  -0.00175   1.14251
    D3       -3.09787  -0.00002  -0.00112  -0.00081  -0.00194  -3.09981
    D4       -3.05437   0.00000  -0.00116  -0.00074  -0.00190  -3.05627
    D5       -0.95152   0.00000  -0.00116  -0.00070  -0.00185  -0.95337
    D6        1.08954  -0.00001  -0.00123  -0.00081  -0.00204   1.08750
    D7        1.13647   0.00000  -0.00139  -0.00070  -0.00209   1.13438
    D8       -3.04386   0.00001  -0.00138  -0.00066  -0.00204  -3.04590
    D9       -1.00280  -0.00001  -0.00146  -0.00077  -0.00223  -1.00503
   D10       -1.02496  -0.00001   0.00049  -0.00021   0.00028  -1.02468
   D11        1.06987   0.00001   0.00031  -0.00021   0.00010   1.06997
   D12       -3.13026   0.00000   0.00034  -0.00017   0.00018  -3.13009
   D13        3.13468  -0.00002   0.00043  -0.00026   0.00016   3.13485
   D14       -1.05367   0.00000   0.00025  -0.00026  -0.00002  -1.05369
   D15        1.02938   0.00000   0.00028  -0.00022   0.00006   1.02944
   D16        1.12224   0.00000   0.00049  -0.00017   0.00032   1.12256
   D17       -3.06611   0.00001   0.00031  -0.00017   0.00014  -3.06598
   D18       -0.98306   0.00001   0.00034  -0.00013   0.00021  -0.98285
   D19       -1.34485   0.00002  -0.00483  -0.00164  -0.00647  -1.35132
   D20        1.75837   0.00003  -0.00511  -0.00175  -0.00685   1.75152
   D21        2.82468   0.00000  -0.00446  -0.00159  -0.00604   2.81863
   D22       -0.35529   0.00001  -0.00473  -0.00170  -0.00643  -0.36172
   D23        0.76282   0.00001  -0.00475  -0.00168  -0.00643   0.75639
   D24       -2.41715   0.00001  -0.00502  -0.00179  -0.00681  -2.42396
   D25        3.11754   0.00001  -0.00034  -0.00095  -0.00129   3.11625
   D26        0.01466   0.00000  -0.00007  -0.00083  -0.00090   0.01376
   D27        2.99456   0.00002   0.00050   0.00091   0.00142   2.99598
   D28       -0.18800   0.00002   0.00021   0.00078   0.00100  -0.18700
   D29       -1.50474   0.00002  -0.00163   0.00376   0.00214  -1.50260
   D30        1.06075  -0.00005  -0.00050   0.00097   0.00047   1.06122
   D31       -0.99154  -0.00001  -0.00030  -0.00024  -0.00053  -0.99207
   D32        1.11599  -0.00001  -0.00039  -0.00012  -0.00051   1.11548
   D33       -3.13617   0.00000  -0.00031  -0.00022  -0.00054  -3.13671
   D34       -3.08227   0.00000  -0.00046  -0.00022  -0.00067  -3.08295
   D35       -0.97475   0.00000  -0.00055  -0.00010  -0.00065  -0.97540
   D36        1.05628   0.00000  -0.00047  -0.00020  -0.00068   1.05560
   D37        1.12739   0.00000  -0.00079  -0.00015  -0.00094   1.12644
   D38       -3.04827   0.00000  -0.00089  -0.00003  -0.00092  -3.04920
   D39       -1.01725   0.00000  -0.00081  -0.00013  -0.00095  -1.01820
   D40        2.35100  -0.00001  -0.00851   0.00075  -0.00777   2.34324
   D41       -0.78596  -0.00001  -0.00797   0.00024  -0.00774  -0.79370
   D42        0.22636  -0.00001  -0.00853   0.00064  -0.00789   0.21847
   D43       -2.91060  -0.00001  -0.00799   0.00013  -0.00786  -2.91846
   D44       -1.79388   0.00000  -0.00856   0.00072  -0.00785  -1.80172
   D45        1.35235   0.00000  -0.00802   0.00020  -0.00782   1.34453
   D46        3.14073   0.00000   0.00025  -0.00043  -0.00017   3.14055
   D47       -0.03889   0.00000   0.00093  -0.00100  -0.00007  -0.03896
   D48       -0.00490   0.00000  -0.00022   0.00001  -0.00020  -0.00510
   D49        3.09867   0.00000   0.00046  -0.00055  -0.00010   3.09857
   D50        3.13846   0.00001  -0.00009   0.00053   0.00043   3.13889
   D51        0.02905   0.00000  -0.00046   0.00041  -0.00005   0.02900
   D52        0.00041   0.00001   0.00032   0.00014   0.00046   0.00087
   D53       -3.10899   0.00000  -0.00004   0.00002  -0.00003  -3.10902
   D54        0.00768  -0.00001   0.00003  -0.00016  -0.00013   0.00754
   D55       -2.99923   0.00002   0.00207   0.00325   0.00531  -2.99392
   D56       -3.09934  -0.00001  -0.00058   0.00036  -0.00022  -3.09956
   D57        0.17694   0.00002   0.00146   0.00377   0.00522   0.18215
   D58        0.00444  -0.00002  -0.00031  -0.00025  -0.00056   0.00388
   D59       -3.13427  -0.00001  -0.00045  -0.00060  -0.00104  -3.13531
   D60        3.11365  -0.00001   0.00006  -0.00012  -0.00007   3.11358
   D61       -0.02506  -0.00001  -0.00007  -0.00047  -0.00054  -0.02561
   D62       -0.00736   0.00002   0.00017   0.00025   0.00043  -0.00693
   D63        3.00051  -0.00001  -0.00181  -0.00301  -0.00481   2.99570
   D64        3.13128   0.00002   0.00031   0.00061   0.00091   3.13220
   D65       -0.14403  -0.00002  -0.00167  -0.00266  -0.00432  -0.14835
   D66        2.05386  -0.00005  -0.00278  -0.00890  -0.01168   2.04218
   D67       -0.01297  -0.00002  -0.00141  -0.00646  -0.00787  -0.02084
   D68       -2.28719  -0.00002  -0.00197  -0.00850  -0.01047  -2.29766
   D69       -0.92833  -0.00002  -0.00040  -0.00496  -0.00536  -0.93369
   D70       -2.99516   0.00002   0.00098  -0.00252  -0.00155  -2.99671
   D71        1.01380   0.00002   0.00041  -0.00456  -0.00415   1.00966
   D72       -1.05684   0.00000  -0.00047  -0.00029  -0.00075  -1.05760
   D73        3.11926  -0.00001  -0.00052  -0.00028  -0.00080   3.11845
   D74        1.09022   0.00000  -0.00053  -0.00026  -0.00078   1.08944
   D75        1.04708   0.00000  -0.00049  -0.00023  -0.00072   1.04636
   D76       -1.06001   0.00000  -0.00054  -0.00023  -0.00077  -1.06078
   D77       -3.08905   0.00000  -0.00055  -0.00020  -0.00075  -3.08980
   D78        3.13587   0.00001  -0.00044  -0.00009  -0.00053   3.13533
   D79        1.02878   0.00000  -0.00049  -0.00009  -0.00058   1.02820
   D80       -1.00026   0.00001  -0.00050  -0.00006  -0.00056  -1.00082
   D81       -1.66227   0.00000  -0.00134  -0.00378  -0.00513  -1.66740
   D82        1.37716   0.00001  -0.00129  -0.00250  -0.00379   1.37337
   D83        0.45223   0.00000  -0.00124  -0.00368  -0.00492   0.44730
   D84       -2.79154   0.00001  -0.00119  -0.00240  -0.00359  -2.79512
   D85        2.48067  -0.00001  -0.00126  -0.00383  -0.00510   2.47557
   D86       -0.76309   0.00000  -0.00121  -0.00256  -0.00376  -0.76685
   D87        3.03809   0.00001   0.00002   0.00112   0.00116   3.03925
   D88       -0.12021   0.00000   0.00043   0.00080   0.00123  -0.11898
   D89       -0.01515   0.00000  -0.00002   0.00002   0.00001  -0.01514
   D90        3.10974  -0.00001   0.00038  -0.00030   0.00008   3.10982
   D91       -3.05441   0.00000  -0.00004  -0.00085  -0.00089  -3.05530
   D92        0.10308  -0.00001   0.00047  -0.00167  -0.00119   0.10189
   D93        0.00865   0.00001   0.00001   0.00015   0.00015   0.00880
   D94       -3.11704   0.00000   0.00052  -0.00067  -0.00015  -3.11719
   D95        0.01628  -0.00001   0.00003  -0.00018  -0.00016   0.01612
   D96       -2.74646  -0.00001  -0.00037  -0.00078  -0.00117  -2.74763
   D97       -3.10997   0.00000  -0.00034   0.00011  -0.00022  -3.11019
   D98        0.41048   0.00000  -0.00074  -0.00049  -0.00124   0.40924
   D99        0.00122  -0.00001   0.00001  -0.00027  -0.00026   0.00097
   D100       3.12534   0.00000  -0.00014   0.00019   0.00005   3.12539
   D101       3.12691   0.00000  -0.00050   0.00055   0.00004   3.12696
   D102      -0.03216   0.00001  -0.00066   0.00101   0.00035  -0.03180
   D103      -0.01054   0.00001  -0.00003   0.00027   0.00025  -0.01029
   D104       2.76195   0.00000   0.00069   0.00124   0.00194   2.76389
   D105      -3.13438   0.00000   0.00013  -0.00020  -0.00006  -3.13444
   D106      -0.36189  -0.00001   0.00085   0.00077   0.00162  -0.36027
   D107       1.18699   0.00001   0.00150   0.00062   0.00213   1.18912
   D108      -3.11258  -0.00001   0.00133  -0.00065   0.00069  -3.11190
   D109      -0.68411  -0.00003   0.00135   0.00147   0.00283  -0.68128
   D110      -1.51520   0.00002   0.00086  -0.00028   0.00058  -1.51462
   D111       0.46842  -0.00001   0.00069  -0.00155  -0.00086   0.46756
   D112       2.89690  -0.00003   0.00071   0.00057   0.00128   2.89817
   D113      -0.81705  -0.00003  -0.00032  -0.00110  -0.00142  -0.81846
   D114       1.85601  -0.00007   0.00005  -0.00211  -0.00207   1.85395
   D115       2.94755  -0.00004   0.00171  -0.00047   0.00125   2.94880
   D116       0.20461   0.00001   0.00129   0.00058   0.00187   0.20648
   D117       2.89224  -0.00005   0.00145   0.00128   0.00274   2.89499
   D118       0.99756  -0.00007   0.00332   0.00216   0.00547   1.00303
   D119      -1.31962  -0.00005   0.00274   0.00107   0.00381  -1.31582
   D120      -0.70954  -0.00011   0.00199   0.00039   0.00239  -0.70715
   D121      -2.60422  -0.00012   0.00386   0.00127   0.00512  -2.59910
   D122       1.36178  -0.00010   0.00328   0.00017   0.00346   1.36524
   D123       3.06996   0.00000  -0.00049  -0.00057  -0.00106   3.06890
   D124       1.02318  -0.00001  -0.00046  -0.00050  -0.00096   1.02222
   D125      -1.10347   0.00000  -0.00045  -0.00034  -0.00079  -1.10426
   D126      -1.10295   0.00001  -0.00049  -0.00056  -0.00105  -1.10399
   D127       3.13346  -0.00001  -0.00046  -0.00049  -0.00095   3.13251
   D128       1.00681   0.00000  -0.00045  -0.00033  -0.00078   1.00603
   D129       0.97569   0.00001  -0.00046  -0.00044  -0.00090   0.97479
   D130      -1.07108   0.00000  -0.00043  -0.00037  -0.00080  -1.07189
   D131       3.08545   0.00001  -0.00042  -0.00021  -0.00063   3.08482
   D132      -1.13910   0.00001  -0.00013  -0.00180  -0.00193  -1.14103
   D133       3.07201   0.00001  -0.00011  -0.00183  -0.00195   3.07007
   D134       0.98454   0.00000  -0.00025  -0.00193  -0.00218   0.98236
   D135       0.99243   0.00000  -0.00002  -0.00151  -0.00153   0.99090
   D136      -1.07965   0.00000   0.00000  -0.00154  -0.00154  -1.08119
   D137       3.11607   0.00000  -0.00014  -0.00163  -0.00178   3.11429
   D138       3.00580   0.00000  -0.00011  -0.00163  -0.00174   3.00406
   D139       0.93373   0.00000  -0.00010  -0.00166  -0.00176   0.93197
   D140      -1.15374   0.00000  -0.00024  -0.00176  -0.00199  -1.15573
   D141       1.22860   0.00001   0.00153  -0.00123   0.00030   1.22889
   D142      -1.84466   0.00005   0.00132  -0.00068   0.00063  -1.84403
   D143      -2.93608  -0.00001   0.00142  -0.00123   0.00018  -2.93590
   D144       0.27385   0.00003   0.00120  -0.00068   0.00052   0.27437
   D145      -0.86687   0.00000   0.00143  -0.00117   0.00027  -0.86660
   D146       2.34306   0.00004   0.00122  -0.00062   0.00060   2.34366
   D147      -2.90805  -0.00018   0.00149   0.00095   0.00245  -2.90560
   D148       0.16258  -0.00021   0.00172   0.00039   0.00211   0.16469
   D149       2.83536  -0.00008   0.00158  -0.00057   0.00101   2.83637
   D150      -0.06129  -0.00001  -0.00079  -0.00059  -0.00138  -0.06267
   D151      -0.23517  -0.00006   0.00134  -0.00001   0.00133  -0.23383
   D152      -3.13182   0.00002  -0.00103  -0.00003  -0.00106  -3.13287
   D153       1.71050  -0.00023  -0.00414  -0.00221  -0.00637   1.70413
   D154      -2.75127  -0.00017  -0.00541  -0.00200  -0.00740  -2.75867
   D155      -0.39642  -0.00021  -0.00565  -0.00211  -0.00774  -0.40417
         Item               Value     Threshold  Converged?
 Maximum Force            0.000252     0.000450     YES
 RMS     Force            0.000042     0.000300     YES
 Maximum Displacement     0.049732     0.001800     NO 
 RMS     Displacement     0.009380     0.001200     NO 
 Predicted change in Energy=-1.894010D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.148302    0.753126    0.983583
      2          6           0       -4.501073    1.504448   -0.320612
      3          6           0       -4.634795    0.586702   -1.572231
      4          6           0       -3.360684   -0.188494   -1.854760
      5          8           0       -2.377233    0.502723   -2.438496
      6          8           0       -3.231010   -1.402886   -1.515076
      7          6           0       -1.297661    5.021591    1.773452
      8          6           0       -0.710055    4.562155    0.419586
      9          6           0       -0.231962    3.138856    0.445186
     10          6           0       -0.402315    2.084710   -0.436168
     11          7           0        0.542120    2.616951    1.493837
     12          6           0        0.814996    1.302073    1.231787
     13          7           0        0.259042    0.949504    0.062138
     14          6           0        6.035704    1.242713    1.190410
     15          6           0        5.963940   -0.200018    0.613838
     16          6           0        4.731962   -0.426481   -0.217667
     17          6           0        3.493933   -0.968682    0.089427
     18          7           0        4.605793    0.021801   -1.542141
     19          6           0        3.336565   -0.239698   -1.985502
     20          7           0        2.631683   -0.835723   -1.011016
     21          1           0       -4.869316   -0.049166    1.185924
     22          1           0       -4.154196    1.440302    1.839637
     23          1           0       -3.151293    0.302030    0.915398
     24          1           0       -5.457957    2.028818   -0.194730
     25          1           0       -3.741808    2.272641   -0.522547
     26          1           0       -5.442002   -0.136784   -1.416453
     27          1           0       -4.873095    1.205068   -2.445118
     28          1           0       -2.120373    4.370609    2.092104
     29          1           0       -1.686695    6.042468    1.691046
     30          1           0       -0.540659    5.033830    2.570358
     31          1           0       -1.468297    4.653172   -0.365645
     32          1           0        0.113893    5.231899    0.132645
     33          1           0       -0.965846    2.050074   -1.355652
     34          1           0        0.824545    3.126080    2.321549
     35          1           0        1.389621    0.662326    1.880911
     36          1           0        6.059457    1.995649    0.392438
     37          1           0        5.169367    1.450661    1.829701
     38          1           0        6.942772    1.363458    1.793533
     39          1           0        5.965896   -0.921096    1.438857
     40          1           0        6.866028   -0.404548    0.020893
     41          1           0        3.177173   -1.447267    1.002212
     42          1           0        5.340635    0.455929   -2.087590
     43          1           0        2.966710    0.015457   -2.965827
     44          8           0       -0.275792   -0.688838   -2.671548
     45          1           0       -0.155908   -1.271508   -3.440463
     46          1           0       -1.417802   -0.074087   -2.624362
     47          6           0       -2.329479   -1.745917    3.202568
     48          1           0       -2.397583   -1.167131    2.276812
     49          1           0       -3.199682   -2.414718    3.249298
     50          1           0       -2.408114   -1.045334    4.042952
     51          6           0       -1.005856   -2.540043    3.289677
     52          1           0       -0.938580   -3.048084    4.260304
     53          1           0       -0.154870   -1.847914    3.231222
     54          6           0       -0.839897   -3.621730    2.178351
     55          1           0       -1.598675   -4.403849    2.303314
     56          1           0        0.148287   -4.087263    2.263899
     57          6           0       -0.962871   -2.981979    0.808946
     58          8           0       -0.013984   -2.206786    0.399671
     59          7           0       -2.083598   -3.177179    0.104910
     60          1           0       -2.359240   -2.579352   -0.701439
     61          1           0       -2.799771   -3.790167    0.476278
     62         30           0        0.557445   -0.845779   -0.936039
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1720339      0.1088382      0.0928380
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2966.3756195137 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19716 LenP2D=   74266.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001257    0.000106    0.000773 Ang=  -0.17 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48721282     A.U. after    9 cycles
            NFock=  9  Conv=0.68D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19716 LenP2D=   74266.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000020833   -0.000010661    0.000005086
      3        6           0.000001489    0.000012967    0.000013004
      4        6           0.000049136   -0.000064574    0.000043737
      5        8          -0.000005763   -0.000078677    0.000060797
      6        8          -0.000011352   -0.000102921    0.000033468
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000008799   -0.000004466    0.000020152
      9        6          -0.000052965   -0.000009997   -0.000098818
     10        6           0.000066637    0.000013124    0.000001276
     11        7           0.000081456   -0.000069612    0.000014482
     12        6          -0.000009644    0.000090683    0.000032110
     13        7          -0.000108622   -0.000038006   -0.000046873
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000012787    0.000022749   -0.000026268
     16        6          -0.000000328   -0.000032425    0.000030913
     17        6           0.000009370    0.000037783    0.000006437
     18        7           0.000011604   -0.000014440   -0.000029300
     19        6           0.000016207    0.000002023   -0.000002240
     20        7          -0.000017443   -0.000072456   -0.000004953
     21        1          -0.000005993    0.000005527    0.000003119
     22        1           0.000002990    0.000019133    0.000015970
     23        1          -0.000000653   -0.000000954    0.000011558
     24        1          -0.000008316    0.000000928    0.000000309
     25        1          -0.000003612   -0.000002201   -0.000000249
     26        1          -0.000008889   -0.000001939   -0.000004231
     27        1          -0.000007633    0.000006111   -0.000018750
     28        1          -0.000006674    0.000017143   -0.000012288
     29        1          -0.000008991    0.000022233   -0.000004647
     30        1           0.000001596    0.000009956   -0.000004895
     31        1          -0.000005643    0.000008303   -0.000000934
     32        1           0.000007019   -0.000005094   -0.000018560
     33        1          -0.000002959   -0.000006972    0.000012247
     34        1          -0.000015655    0.000007906    0.000001707
     35        1          -0.000021336   -0.000021479   -0.000003568
     36        1           0.000000695   -0.000011706    0.000004211
     37        1          -0.000001105   -0.000013066    0.000003922
     38        1          -0.000001212   -0.000006829   -0.000004763
     39        1           0.000005036    0.000001089    0.000000517
     40        1           0.000003646   -0.000005703   -0.000000656
     41        1          -0.000004798   -0.000010967   -0.000006615
     42        1           0.000001993    0.000009581    0.000006797
     43        1          -0.000000123   -0.000005152   -0.000004103
     44        8           0.000003511    0.000090507    0.000132631
     45        1           0.000026193   -0.000028823   -0.000027711
     46        1           0.000011661    0.000127100   -0.000165034
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000011512    0.000014568   -0.000013667
     49        1           0.000006671    0.000014541    0.000012965
     50        1          -0.000012581   -0.000000989   -0.000004442
     51        6           0.000024014    0.000023642   -0.000004074
     52        1          -0.000014931   -0.000000079    0.000004162
     53        1           0.000020903   -0.000003725   -0.000009701
     54        6           0.000007466   -0.000045571    0.000002469
     55        1          -0.000004502   -0.000005319    0.000014409
     56        1           0.000015890    0.000000302   -0.000001654
     57        6          -0.000033807    0.000071228    0.000233070
     58        8           0.000187222   -0.000161240   -0.000202667
     59        7          -0.000054208    0.000102852   -0.000253491
     60        1          -0.000008594    0.000012204    0.000108119
     61        1          -0.000027330    0.000011116    0.000010721
     62       30          -0.000062495    0.000155109    0.000096128
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000253491 RMS     0.000050311

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000291752 RMS     0.000044936
 Search for a local minimum.
 Step number 112 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   86   87   88   89   90
                                                     91   92   93   94   95
                                                     96   97   98   99  100
                                                    101  103  104  102  105
                                                    106  107  108  109  110
                                                    111  112
 DE= -3.12D-06 DEPred=-1.89D-06 R= 1.65D+00
 TightC=F SS=  1.41D+00  RLast= 4.05D-02 DXNew= 4.1491D-01 1.2141D-01
 Trust test= 1.65D+00 RLast= 4.05D-02 DXMaxT set to 2.47D-01
 ITU=  1  1  1  1  1  1 -1  0  0 -1  1  1  1  1 -1 -1 -1  0  1  1
 ITU=  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0 -1
 ITU=  0  0  0  0  0  0 -1  1  1  1  1  1  1  1  1  1  1  0  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  0  1  0  1
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1  1
     Eigenvalues ---    0.00040   0.00048   0.00096   0.00140   0.00217
     Eigenvalues ---    0.00233   0.00262   0.00283   0.00308   0.00336
     Eigenvalues ---    0.00394   0.00493   0.00648   0.00853   0.01074
     Eigenvalues ---    0.01123   0.01480   0.01580   0.01698   0.01814
     Eigenvalues ---    0.02081   0.02168   0.02224   0.02368   0.02392
     Eigenvalues ---    0.02622   0.02646   0.02761   0.02855   0.03089
     Eigenvalues ---    0.03309   0.03373   0.03682   0.03794   0.03946
     Eigenvalues ---    0.03984   0.04076   0.04279   0.04366   0.04469
     Eigenvalues ---    0.04632   0.04676   0.04752   0.05061   0.05200
     Eigenvalues ---    0.05280   0.05325   0.05391   0.05436   0.05465
     Eigenvalues ---    0.05504   0.05512   0.05573   0.05598   0.05655
     Eigenvalues ---    0.05663   0.05979   0.06462   0.07450   0.08359
     Eigenvalues ---    0.08634   0.08707   0.08884   0.09035   0.09363
     Eigenvalues ---    0.09473   0.09682   0.10865   0.11677   0.12303
     Eigenvalues ---    0.12435   0.12584   0.12851   0.12937   0.13190
     Eigenvalues ---    0.13360   0.13716   0.14888   0.15188   0.15308
     Eigenvalues ---    0.15692   0.15792   0.15870   0.15929   0.15959
     Eigenvalues ---    0.15990   0.16003   0.16013   0.16039   0.16050
     Eigenvalues ---    0.16057   0.16078   0.16105   0.16174   0.16301
     Eigenvalues ---    0.16571   0.16635   0.16793   0.17597   0.18985
     Eigenvalues ---    0.19455   0.20390   0.20829   0.21587   0.22576
     Eigenvalues ---    0.22734   0.22849   0.23084   0.23467   0.23948
     Eigenvalues ---    0.24262   0.24749   0.24989   0.25994   0.26781
     Eigenvalues ---    0.27613   0.28560   0.28980   0.29398   0.29635
     Eigenvalues ---    0.29913   0.31101   0.32486   0.32560   0.33412
     Eigenvalues ---    0.34364   0.35628   0.36022   0.36545   0.36793
     Eigenvalues ---    0.36940   0.36958   0.37132   0.37153   0.37202
     Eigenvalues ---    0.37203   0.37210   0.37220   0.37221   0.37236
     Eigenvalues ---    0.37242   0.37245   0.37250   0.37261   0.37267
     Eigenvalues ---    0.37274   0.37289   0.37337   0.37415   0.37466
     Eigenvalues ---    0.37737   0.37791   0.38189   0.38932   0.40221
     Eigenvalues ---    0.42465   0.43643   0.44768   0.47060   0.47402
     Eigenvalues ---    0.47705   0.47749   0.48806   0.50097   0.50955
     Eigenvalues ---    0.51304   0.56702   0.58242   0.59831   0.60576
     Eigenvalues ---    0.61066   0.65321   0.69307   1.702941000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   112  111  110  109  108
 RFO step:  Lambda=-7.23276854D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.16828   -0.17931   -0.06972   -0.06883    0.14958
 Iteration  1 RMS(Cart)=  0.00133218 RMS(Int)=  0.00000144
 Iteration  2 RMS(Cart)=  0.00000120 RMS(Int)=  0.00000111
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000111
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438   0.00000   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00000   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00005   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383  -0.00001   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00007   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691  -0.00004   0.00000   0.00000   0.00000   3.25691
   X14       10.67115   0.00001   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937  -0.00003   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560  -0.00001   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00006   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00003   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752  -0.00003   0.00000   0.00000   0.00000   6.28752
    R1        2.92136  -0.00003  -0.00005  -0.00005  -0.00010   2.92126
    R2        2.07395   0.00000  -0.00002  -0.00002  -0.00004   2.07391
    R3        2.07446   0.00002   0.00000   0.00002   0.00002   2.07449
    R4        2.07196   0.00000   0.00001  -0.00001   0.00000   2.07196
    R5        2.94378   0.00000  -0.00003  -0.00002  -0.00005   2.94373
    R6        2.07564   0.00001  -0.00001   0.00000  -0.00001   2.07563
    R7        2.07645   0.00000   0.00000  -0.00001  -0.00001   2.07644
    R8        2.86847   0.00003   0.00004   0.00002   0.00006   2.86853
    R9        2.06947   0.00001   0.00001   0.00001   0.00002   2.06949
   R10        2.07104   0.00002   0.00001   0.00000   0.00001   2.07105
   R11        2.52525   0.00006   0.00000  -0.00005  -0.00005   2.52520
   R12        2.39552   0.00007  -0.00007   0.00006  -0.00001   2.39551
   R13        2.14445  -0.00009   0.00001   0.00014   0.00016   2.14461
   R14        6.86068  -0.00002   0.00039  -0.00009   0.00031   6.86098
   R15        2.92103   0.00001   0.00003   0.00007   0.00010   2.92113
   R16        2.07196  -0.00001  -0.00001   0.00000  -0.00001   2.07195
   R17        2.07037   0.00002   0.00005   0.00000   0.00005   2.07042
   R18        2.07720   0.00000  -0.00003  -0.00001  -0.00004   2.07717
   R19        2.83774  -0.00003   0.00000  -0.00003  -0.00003   2.83771
   R20        2.06992   0.00000  -0.00001   0.00000  -0.00001   2.06991
   R21        2.07851   0.00001   0.00000   0.00002   0.00002   2.07853
   R22        2.61645  -0.00004   0.00001  -0.00001   0.00000   2.61645
   R23        2.65320   0.00005  -0.00002   0.00005   0.00003   2.65323
   R24        2.65531  -0.00003   0.00002   0.00000   0.00002   2.65534
   R25        2.03899  -0.00001   0.00000  -0.00003  -0.00003   2.03896
   R26        2.58557  -0.00007   0.00002  -0.00002   0.00000   2.58556
   R27        1.91235   0.00000   0.00000   0.00001   0.00001   1.91236
   R28        2.53637   0.00000  -0.00002   0.00000  -0.00003   2.53634
   R29        2.03603   0.00000  -0.00002   0.00000  -0.00002   2.03600
   R30        3.92246  -0.00007   0.00015  -0.00019  -0.00004   3.92242
   R31        2.93915   0.00000   0.00001  -0.00003  -0.00002   2.93913
   R32        2.07374  -0.00001  -0.00001   0.00000  -0.00001   2.07373
   R33        2.07222   0.00000  -0.00003   0.00001  -0.00002   2.07220
   R34        2.07105   0.00000   0.00003  -0.00002   0.00001   2.07106
   R35        2.84117  -0.00002   0.00000  -0.00001  -0.00001   2.84116
   R36        2.07062   0.00000  -0.00001   0.00000   0.00000   2.07062
   R37        2.07627   0.00000   0.00000   0.00000   0.00000   2.07628
   R38        2.61917  -0.00002  -0.00002   0.00000  -0.00002   2.61914
   R39        2.65310   0.00002  -0.00001   0.00001   0.00000   2.65310
   R40        2.65379  -0.00001   0.00001   0.00000   0.00000   2.65379
   R41        2.03754   0.00000   0.00000   0.00000   0.00000   2.03754
   R42        2.58823   0.00000   0.00000   0.00002   0.00002   2.58825
   R43        1.91411   0.00000   0.00000   0.00000   0.00000   1.91411
   R44        2.53655   0.00002  -0.00002   0.00001  -0.00001   2.53654
   R45        2.03787   0.00000   0.00000   0.00000   0.00000   2.03787
   R46        3.92235   0.00000  -0.00001  -0.00012  -0.00013   3.92222
   R47        1.83713   0.00005  -0.00001   0.00004   0.00003   1.83716
   R48        2.45252  -0.00002   0.00000  -0.00047  -0.00047   2.45205
   R49        3.65011  -0.00007   0.00008   0.00007   0.00015   3.65026
   R50        2.06721   0.00002   0.00002   0.00002   0.00004   2.06724
   R51        2.07589  -0.00001  -0.00001  -0.00003  -0.00004   2.07585
   R52        2.07289   0.00000   0.00000   0.00000   0.00000   2.07289
   R53        2.92157   0.00003  -0.00003   0.00004   0.00001   2.92158
   R54        2.07418   0.00000  -0.00002   0.00001  -0.00001   2.07418
   R55        2.07581   0.00001   0.00000   0.00001   0.00001   2.07582
   R56        2.94739   0.00003   0.00001   0.00006   0.00007   2.94746
   R57        2.07274   0.00001  -0.00001   0.00000   0.00000   2.07273
   R58        2.07056   0.00001   0.00000   0.00000   0.00000   2.07056
   R59        2.86571   0.00005  -0.00002   0.00004   0.00003   2.86574
   R60        2.44120   0.00005   0.00000   0.00006   0.00006   2.44126
   R61        2.52814   0.00014  -0.00001   0.00000   0.00000   2.52814
   R62        3.76193  -0.00007  -0.00002  -0.00034  -0.00035   3.76158
   R63        1.96711  -0.00008  -0.00003   0.00000  -0.00003   1.96708
   R64        1.91467   0.00002   0.00000   0.00002   0.00002   1.91469
    A1        1.94003   0.00000   0.00000   0.00001   0.00002   1.94005
    A2        1.93096  -0.00001  -0.00001  -0.00005  -0.00007   1.93090
    A3        1.93370   0.00002   0.00003   0.00008   0.00011   1.93381
    A4        1.88631   0.00000  -0.00001  -0.00003  -0.00004   1.88627
    A5        1.88399   0.00000   0.00003   0.00000   0.00003   1.88402
    A6        1.88696  -0.00001  -0.00003  -0.00002  -0.00005   1.88691
    A7        1.99445   0.00005   0.00007   0.00002   0.00009   1.99454
    A8        1.91148  -0.00002  -0.00003   0.00000  -0.00003   1.91146
    A9        1.91467  -0.00001  -0.00001  -0.00002  -0.00002   1.91464
   A10        1.87397  -0.00001  -0.00003   0.00000  -0.00003   1.87395
   A11        1.90026  -0.00002   0.00001  -0.00001   0.00000   1.90025
   A12        1.86427   0.00001  -0.00001   0.00000  -0.00001   1.86425
   A13        1.95882   0.00003   0.00012  -0.00009   0.00004   1.95886
   A14        1.91579   0.00001   0.00001   0.00000   0.00001   1.91581
   A15        1.90307  -0.00002  -0.00002   0.00000  -0.00002   1.90305
   A16        1.88366  -0.00001   0.00002   0.00006   0.00008   1.88375
   A17        1.89908  -0.00001  -0.00008   0.00001  -0.00007   1.89901
   A18        1.90263   0.00000  -0.00005   0.00000  -0.00005   1.90258
   A19        2.02070  -0.00011  -0.00006  -0.00005  -0.00012   2.02059
   A20        2.12377   0.00004   0.00007  -0.00008   0.00000   2.12377
   A21        2.13803   0.00007   0.00000   0.00014   0.00014   2.13816
   A22        2.01623  -0.00005   0.00003   0.00013   0.00016   2.01639
   A23        1.48054  -0.00006   0.00001  -0.00015  -0.00014   1.48041
   A24        1.94263   0.00000  -0.00001  -0.00001  -0.00003   1.94260
   A25        1.92417   0.00000   0.00004  -0.00003   0.00001   1.92418
   A26        1.95681   0.00000   0.00002  -0.00003  -0.00002   1.95679
   A27        1.88457  -0.00001  -0.00001  -0.00001  -0.00002   1.88455
   A28        1.88879   0.00001   0.00001   0.00001   0.00002   1.88881
   A29        1.86366   0.00000  -0.00004   0.00008   0.00004   1.86370
   A30        1.96905  -0.00004   0.00000  -0.00010  -0.00009   1.96896
   A31        1.91775   0.00001   0.00000   0.00004   0.00005   1.91780
   A32        1.90952   0.00002  -0.00001  -0.00002  -0.00004   1.90948
   A33        1.88743   0.00002   0.00001   0.00009   0.00010   1.88753
   A34        1.92100   0.00000   0.00002  -0.00003  -0.00002   1.92098
   A35        1.85558  -0.00001  -0.00002   0.00003   0.00001   1.85559
   A36        2.30716   0.00006   0.00000   0.00017   0.00017   2.30732
   A37        2.14193  -0.00006   0.00001  -0.00016  -0.00015   2.14178
   A38        1.83409   0.00000  -0.00001   0.00000  -0.00001   1.83407
   A39        1.90863  -0.00001   0.00002   0.00000   0.00001   1.90864
   A40        2.25384   0.00001  -0.00002   0.00005   0.00003   2.25386
   A41        2.12010   0.00000   0.00001  -0.00005  -0.00004   2.12006
   A42        1.90090   0.00000   0.00000  -0.00001   0.00000   1.90089
   A43        2.18677  -0.00001   0.00001  -0.00002  -0.00002   2.18675
   A44        2.19504   0.00001   0.00000   0.00002   0.00002   2.19506
   A45        1.91424  -0.00001   0.00002   0.00000   0.00002   1.91426
   A46        2.16712   0.00002  -0.00003   0.00002  -0.00001   2.16711
   A47        2.20182  -0.00002   0.00001  -0.00002   0.00000   2.20182
   A48        1.86689   0.00002  -0.00002   0.00001  -0.00001   1.86688
   A49        2.20917  -0.00003   0.00015  -0.00011   0.00005   2.20922
   A50        2.19780   0.00001  -0.00019  -0.00008  -0.00027   2.19753
   A51        1.94753   0.00000   0.00000   0.00000   0.00001   1.94754
   A52        1.93432  -0.00001   0.00002  -0.00003  -0.00001   1.93431
   A53        1.92239  -0.00001   0.00001   0.00001   0.00001   1.92240
   A54        1.88695   0.00001   0.00001   0.00003   0.00005   1.88700
   A55        1.88248   0.00001  -0.00005  -0.00001  -0.00006   1.88242
   A56        1.88826   0.00001   0.00000   0.00000   0.00000   1.88826
   A57        1.96335  -0.00001   0.00005   0.00001   0.00006   1.96341
   A58        1.90841  -0.00001   0.00004  -0.00007  -0.00003   1.90838
   A59        1.91225   0.00002  -0.00003   0.00006   0.00003   1.91228
   A60        1.89521   0.00001  -0.00002   0.00000  -0.00002   1.89520
   A61        1.92438   0.00000  -0.00002   0.00000  -0.00002   1.92437
   A62        1.85706   0.00000  -0.00002   0.00000  -0.00003   1.85703
   A63        2.30274   0.00000   0.00006   0.00001   0.00007   2.30281
   A64        2.14991   0.00000   0.00000  -0.00001  -0.00002   2.14990
   A65        1.82726   0.00000  -0.00003   0.00000  -0.00003   1.82723
   A66        1.91536   0.00001   0.00002   0.00002   0.00004   1.91539
   A67        2.24417   0.00001  -0.00001   0.00000  -0.00001   2.24416
   A68        2.12354  -0.00001  -0.00002  -0.00001  -0.00003   2.12351
   A69        1.90466  -0.00001   0.00002   0.00000   0.00002   1.90468
   A70        2.18912   0.00000  -0.00002  -0.00001  -0.00003   2.18909
   A71        2.18929   0.00001   0.00000   0.00002   0.00001   2.18930
   A72        1.91390  -0.00001  -0.00001   0.00000  -0.00001   1.91389
   A73        2.17356   0.00000   0.00002   0.00003   0.00004   2.17360
   A74        2.19559   0.00000   0.00000  -0.00003  -0.00003   2.19556
   A75        1.86346   0.00000  -0.00001  -0.00001  -0.00002   1.86344
   A76        2.19546  -0.00003  -0.00003   0.00004   0.00000   2.19546
   A77        2.15695   0.00003   0.00006  -0.00006   0.00000   2.15695
   A78        2.00553  -0.00003   0.00018  -0.00015   0.00003   2.00556
   A79        2.22529  -0.00002  -0.00015  -0.00026  -0.00041   2.22488
   A80        1.96645   0.00002  -0.00007   0.00026   0.00019   1.96664
   A81        1.04463   0.00000  -0.00021  -0.00010  -0.00030   1.04433
   A82        3.00501  -0.00004  -0.00011  -0.00018  -0.00028   3.00473
   A83        1.88473   0.00001   0.00002   0.00008   0.00010   1.88484
   A84        1.88175   0.00000  -0.00002  -0.00002  -0.00005   1.88171
   A85        1.95277  -0.00001  -0.00003  -0.00010  -0.00012   1.95265
   A86        1.87493  -0.00001   0.00002  -0.00006  -0.00004   1.87489
   A87        1.94237   0.00001   0.00001   0.00006   0.00007   1.94244
   A88        1.92439   0.00002   0.00000   0.00003   0.00003   1.92442
   A89        1.91777  -0.00003   0.00002  -0.00009  -0.00007   1.91770
   A90        1.91411   0.00002  -0.00007   0.00009   0.00002   1.91413
   A91        1.99017   0.00002   0.00006   0.00004   0.00010   1.99027
   A92        1.86629   0.00001   0.00001   0.00003   0.00005   1.86634
   A93        1.87818   0.00000  -0.00001  -0.00004  -0.00005   1.87813
   A94        1.89297  -0.00002  -0.00002  -0.00004  -0.00006   1.89291
   A95        1.91744  -0.00003   0.00001  -0.00006  -0.00005   1.91739
   A96        1.91240   0.00000  -0.00001   0.00000   0.00000   1.91239
   A97        1.92008   0.00003  -0.00004  -0.00003  -0.00007   1.92001
   A98        1.88814   0.00001   0.00001   0.00003   0.00004   1.88818
   A99        1.92581   0.00002  -0.00004   0.00007   0.00003   1.92584
   A100       1.89957  -0.00003   0.00006  -0.00001   0.00006   1.89963
   A101       2.07109   0.00008   0.00011  -0.00004   0.00008   2.07117
   A102       2.07327   0.00013   0.00007   0.00004   0.00010   2.07337
   A103       2.13668  -0.00021  -0.00019   0.00002  -0.00017   2.13651
   A104       2.55652  -0.00029   0.00020   0.00006   0.00026   2.55678
   A105       2.14800  -0.00004  -0.00004  -0.00006  -0.00009   2.14790
   A106       2.08005   0.00001   0.00000  -0.00007  -0.00007   2.07998
   A107       2.03109   0.00001   0.00007  -0.00001   0.00007   2.03116
   A108       1.72829   0.00006  -0.00023   0.00058   0.00035   1.72864
   A109       1.87527  -0.00001  -0.00023  -0.00017  -0.00040   1.87487
   A110       1.80019   0.00002   0.00012   0.00006   0.00018   1.80037
   A111       1.98040   0.00000  -0.00004  -0.00073  -0.00077   1.97963
   A112       1.89062   0.00002  -0.00010   0.00013   0.00003   1.89066
   A113       2.13482  -0.00007   0.00036   0.00028   0.00064   2.13546
    D1       -0.96040  -0.00001   0.00023  -0.00024  -0.00001  -0.96040
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    D3       -3.09981  -0.00001   0.00018  -0.00023  -0.00005  -3.09986
    D4       -3.05627   0.00000   0.00025  -0.00017   0.00008  -3.05620
    D5       -0.95337   0.00000   0.00024  -0.00015   0.00008  -0.95329
    D6        1.08750   0.00000   0.00020  -0.00016   0.00003   1.08753
    D7        1.13438   0.00000   0.00028  -0.00017   0.00011   1.13449
    D8       -3.04590   0.00000   0.00027  -0.00015   0.00012  -3.04578
    D9       -1.00503   0.00000   0.00023  -0.00016   0.00007  -1.00496
   D10       -1.02468  -0.00002   0.00002  -0.00013  -0.00012  -1.02480
   D11        1.06997   0.00000   0.00013  -0.00011   0.00002   1.06999
   D12       -3.13009   0.00000   0.00006  -0.00010  -0.00004  -3.13013
   D13        3.13485  -0.00002   0.00003  -0.00015  -0.00012   3.13472
   D14       -1.05369   0.00001   0.00014  -0.00013   0.00002  -1.05367
   D15        1.02944   0.00000   0.00007  -0.00012  -0.00005   1.02939
   D16        1.12256  -0.00001   0.00006  -0.00015  -0.00009   1.12247
   D17       -3.06598   0.00001   0.00017  -0.00012   0.00005  -3.06593
   D18       -0.98285   0.00000   0.00010  -0.00012  -0.00001  -0.98286
   D19       -1.35132   0.00003   0.00141  -0.00046   0.00095  -1.35037
   D20        1.75152   0.00004   0.00156  -0.00017   0.00139   1.75291
   D21        2.81863   0.00000   0.00131  -0.00045   0.00085   2.81949
   D22       -0.36172   0.00001   0.00146  -0.00016   0.00129  -0.36042
   D23        0.75639   0.00001   0.00140  -0.00050   0.00090   0.75729
   D24       -2.42396   0.00002   0.00155  -0.00021   0.00134  -2.42261
   D25        3.11625   0.00004   0.00018   0.00006   0.00025   3.11650
   D26        0.01376   0.00003   0.00003  -0.00023  -0.00020   0.01357
   D27        2.99598  -0.00003  -0.00009  -0.00011  -0.00021   2.99577
   D28       -0.18700  -0.00001   0.00006   0.00019   0.00025  -0.18674
   D29       -1.50260   0.00006   0.00020   0.00306   0.00327  -1.49933
   D30        1.06122   0.00001  -0.00009   0.00007  -0.00002   1.06119
   D31       -0.99207  -0.00001   0.00006  -0.00017  -0.00011  -0.99218
   D32        1.11548  -0.00001   0.00008  -0.00009  -0.00001   1.11546
   D33       -3.13671  -0.00001   0.00005  -0.00005   0.00001  -3.13670
   D34       -3.08295   0.00000   0.00007  -0.00013  -0.00007  -3.08301
   D35       -0.97540   0.00000   0.00008  -0.00006   0.00003  -0.97537
   D36        1.05560   0.00000   0.00005  -0.00001   0.00005   1.05565
   D37        1.12644   0.00000   0.00008  -0.00020  -0.00011   1.12633
   D38       -3.04920   0.00000   0.00010  -0.00012  -0.00002  -3.04922
   D39       -1.01820   0.00001   0.00007  -0.00007   0.00000  -1.01820
   D40        2.34324   0.00000   0.00025  -0.00202  -0.00177   2.34147
   D41       -0.79370   0.00000   0.00016  -0.00159  -0.00144  -0.79513
   D42        0.21847   0.00001   0.00023  -0.00207  -0.00184   0.21664
   D43       -2.91846   0.00001   0.00014  -0.00164  -0.00150  -2.91997
   D44       -1.80172   0.00001   0.00024  -0.00214  -0.00190  -1.80362
   D45        1.34453   0.00001   0.00015  -0.00171  -0.00156   1.34297
   D46        3.14055   0.00001  -0.00011   0.00038   0.00027   3.14082
   D47       -0.03896   0.00000  -0.00002   0.00017   0.00016  -0.03880
   D48       -0.00510   0.00001  -0.00003   0.00001  -0.00002  -0.00512
   D49        3.09857   0.00000   0.00006  -0.00020  -0.00014   3.09844
   D50        3.13889  -0.00001   0.00014  -0.00045  -0.00031   3.13858
   D51        0.02900   0.00000   0.00003  -0.00010  -0.00007   0.02893
   D52        0.00087  -0.00001   0.00007  -0.00012  -0.00005   0.00082
   D53       -3.10902   0.00000  -0.00004   0.00023   0.00019  -3.10883
   D54        0.00754   0.00000  -0.00002   0.00011   0.00009   0.00764
   D55       -2.99392   0.00001   0.00043   0.00143   0.00186  -2.99206
   D56       -3.09956   0.00000  -0.00010   0.00029   0.00019  -3.09937
   D57        0.18215   0.00002   0.00035   0.00161   0.00196   0.18412
   D58        0.00388   0.00001  -0.00008   0.00019   0.00011   0.00399
   D59       -3.13531   0.00001  -0.00034   0.00012  -0.00023  -3.13554
   D60        3.11358  -0.00001   0.00003  -0.00016  -0.00013   3.11345
   D61       -0.02561  -0.00001  -0.00024  -0.00023  -0.00047  -0.02608
   D62       -0.00693  -0.00001   0.00006  -0.00018  -0.00013  -0.00706
   D63        2.99570  -0.00002  -0.00035  -0.00149  -0.00185   2.99386
   D64        3.13220  -0.00001   0.00033  -0.00010   0.00023   3.13242
   D65       -0.14835  -0.00002  -0.00008  -0.00141  -0.00150  -0.14985
   D66        2.04218  -0.00003   0.00079  -0.00218  -0.00138   2.04079
   D67       -0.02084  -0.00005   0.00102  -0.00156  -0.00055  -0.02138
   D68       -2.29766   0.00002   0.00065  -0.00184  -0.00119  -2.29885
   D69       -0.93369  -0.00001   0.00131  -0.00062   0.00069  -0.93300
   D70       -2.99671  -0.00004   0.00153  -0.00001   0.00152  -2.99518
   D71        1.00966   0.00003   0.00116  -0.00028   0.00088   1.01053
   D72       -1.05760   0.00000  -0.00006   0.00030   0.00024  -1.05736
   D73        3.11845   0.00000  -0.00010   0.00034   0.00024   3.11870
   D74        1.08944   0.00000  -0.00007   0.00035   0.00028   1.08971
   D75        1.04636   0.00000  -0.00003   0.00032   0.00030   1.04665
   D76       -1.06078   0.00000  -0.00006   0.00036   0.00030  -1.06048
   D77       -3.08980   0.00001  -0.00004   0.00037   0.00033  -3.08946
   D78        3.13533   0.00000   0.00000   0.00030   0.00030   3.13563
   D79        1.02820   0.00000  -0.00004   0.00034   0.00030   1.02850
   D80       -1.00082   0.00000  -0.00002   0.00035   0.00034  -1.00048
   D81       -1.66740   0.00002  -0.00149   0.00117  -0.00032  -1.66771
   D82        1.37337   0.00002  -0.00106   0.00109   0.00003   1.37340
   D83        0.44730   0.00001  -0.00142   0.00109  -0.00033   0.44697
   D84       -2.79512   0.00000  -0.00099   0.00101   0.00002  -2.79510
   D85        2.47557   0.00001  -0.00147   0.00109  -0.00038   2.47519
   D86       -0.76685   0.00000  -0.00105   0.00101  -0.00003  -0.76688
   D87        3.03925  -0.00001   0.00037  -0.00004   0.00033   3.03957
   D88       -0.11898  -0.00001   0.00025  -0.00013   0.00012  -0.11887
   D89       -0.01514  -0.00001   0.00000   0.00002   0.00002  -0.01512
   D90        3.10982   0.00000  -0.00012  -0.00006  -0.00019   3.10963
   D91       -3.05530   0.00001  -0.00029   0.00005  -0.00024  -3.05554
   D92        0.10189   0.00000  -0.00045  -0.00021  -0.00066   0.10123
   D93        0.00880   0.00000   0.00004  -0.00001   0.00003   0.00883
   D94       -3.11719   0.00000  -0.00012  -0.00027  -0.00039  -3.11758
   D95        0.01612   0.00001  -0.00004  -0.00003  -0.00007   0.01605
   D96       -2.74763   0.00000  -0.00011   0.00006  -0.00004  -2.74768
   D97       -3.11019   0.00000   0.00007   0.00005   0.00012  -3.11007
   D98        0.40924   0.00000   0.00001   0.00014   0.00015   0.40939
   D99        0.00097   0.00000  -0.00007  -0.00002  -0.00008   0.00089
   D100       3.12539   0.00000   0.00004   0.00003   0.00008   3.12547
   D101       3.12696   0.00001   0.00009   0.00024   0.00034   3.12729
   D102      -0.03180   0.00000   0.00020   0.00029   0.00049  -0.03131
   D103      -0.01029  -0.00001   0.00006   0.00003   0.00009  -0.01019
   D104       2.76389  -0.00002   0.00010  -0.00004   0.00006   2.76395
   D105      -3.13444   0.00000  -0.00005  -0.00002  -0.00007  -3.13451
   D106      -0.36027  -0.00001  -0.00001  -0.00009  -0.00010  -0.36037
   D107       1.18912   0.00001   0.00062  -0.00040   0.00022   1.18933
   D108      -3.11190   0.00003   0.00022  -0.00055  -0.00033  -3.11222
   D109      -0.68128  -0.00005   0.00061  -0.00073  -0.00012  -0.68140
   D110      -1.51462   0.00001   0.00056  -0.00030   0.00026  -1.51436
   D111       0.46756   0.00004   0.00016  -0.00045  -0.00029   0.46727
   D112       2.89817  -0.00004   0.00055  -0.00063  -0.00008   2.89809
   D113      -0.81846  -0.00006  -0.00009  -0.00035  -0.00044  -0.81890
   D114       1.85395  -0.00015  -0.00021  -0.00066  -0.00086   1.85308
   D115       2.94880  -0.00004  -0.00008  -0.00257  -0.00265   2.94615
   D116       0.20648   0.00005   0.00005  -0.00218  -0.00213   0.20435
   D117       2.89499  -0.00003  -0.00074   0.00050  -0.00024   2.89474
   D118       1.00303  -0.00010  -0.00032   0.00026  -0.00007   1.00296
   D119      -1.31582  -0.00005  -0.00053   0.00063   0.00010  -1.31571
   D120      -0.70715  -0.00013  -0.00080   0.00011  -0.00069  -0.70784
   D121      -2.59910  -0.00020  -0.00038  -0.00013  -0.00051  -2.59962
   D122       1.36524  -0.00015  -0.00059   0.00024  -0.00034   1.36489
   D123       3.06890   0.00000  -0.00035  -0.00048  -0.00083   3.06807
   D124       1.02222   0.00000  -0.00034  -0.00052  -0.00087   1.02135
   D125      -1.10426  -0.00001  -0.00030  -0.00057  -0.00088  -1.10513
   D126      -1.10399   0.00001  -0.00033  -0.00040  -0.00073  -1.10473
   D127       3.13251   0.00000  -0.00032  -0.00044  -0.00077   3.13174
   D128       1.00603   0.00000  -0.00028  -0.00049  -0.00078   1.00526
   D129       0.97479   0.00000  -0.00031  -0.00041  -0.00072   0.97408
   D130      -1.07189   0.00000  -0.00030  -0.00045  -0.00075  -1.07264
   D131       3.08482   0.00000  -0.00026  -0.00050  -0.00076   3.08406
   D132      -1.14103   0.00001  -0.00049  -0.00013  -0.00062  -1.14165
   D133       3.07007   0.00002  -0.00050  -0.00013  -0.00064   3.06943
   D134       0.98236   0.00004  -0.00055  -0.00011  -0.00066   0.98170
   D135       0.99090  -0.00001  -0.00042  -0.00025  -0.00067   0.99023
   D136      -1.08119   0.00000  -0.00044  -0.00025  -0.00069  -1.08188
   D137       3.11429   0.00001  -0.00049  -0.00022  -0.00071   3.11358
   D138       3.00406  -0.00001  -0.00042  -0.00025  -0.00067   3.00339
   D139       0.93197   0.00000  -0.00044  -0.00025  -0.00069   0.93128
   D140      -1.15573   0.00001  -0.00049  -0.00022  -0.00071  -1.15645
   D141       1.22889   0.00000   0.00013   0.00070   0.00083   1.22973
   D142      -1.84403   0.00003   0.00028   0.00040   0.00068  -1.84335
   D143      -2.93590   0.00000   0.00009   0.00065   0.00075  -2.93515
   D144       0.27437   0.00002   0.00024   0.00035   0.00059   0.27496
   D145      -0.86660   0.00000   0.00013   0.00072   0.00085  -0.86576
   D146       2.34366   0.00002   0.00028   0.00041   0.00069   2.34435
   D147      -2.90560  -0.00019   0.00040   0.00145   0.00185  -2.90375
   D148       0.16469  -0.00020   0.00026   0.00177   0.00202   0.16671
   D149       2.83637  -0.00007  -0.00005  -0.00013  -0.00019   2.83618
   D150      -0.06267   0.00001  -0.00026   0.00053   0.00027  -0.06240
   D151      -0.23383  -0.00005   0.00009  -0.00045  -0.00036  -0.23419
   D152      -3.13287   0.00003  -0.00011   0.00021   0.00010  -3.13278
   D153       1.70413  -0.00025  -0.00018  -0.00194  -0.00212   1.70201
   D154      -2.75867  -0.00017  -0.00041  -0.00124  -0.00165  -2.76032
   D155      -0.40417  -0.00022  -0.00021  -0.00195  -0.00216  -0.40633
         Item               Value     Threshold  Converged?
 Maximum Force            0.000293     0.000450     YES
 RMS     Force            0.000045     0.000300     YES
 Maximum Displacement     0.007868     0.001800     NO 
 RMS     Displacement     0.001332     0.001200     NO 
 Predicted change in Energy=-6.404427D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.147689    0.755186    0.983285
      2          6           0       -4.501402    1.504913   -0.321508
      3          6           0       -4.635043    0.585916   -1.572181
      4          6           0       -3.360514   -0.188691   -1.854614
      5          8           0       -2.377518    0.503058   -2.438427
      6          8           0       -3.230411   -1.403108   -1.515193
      7          6           0       -1.295259    5.022427    1.773306
      8          6           0       -0.706801    4.562948    0.419762
      9          6           0       -0.230206    3.139164    0.445356
     10          6           0       -0.402166    2.084863   -0.435498
     11          7           0        0.543726    2.616755    1.493889
     12          6           0        0.814887    1.301439    1.232265
     13          7           0        0.258109    0.949079    0.062960
     14          6           0        6.036523    1.240516    1.190014
     15          6           0        5.963867   -0.201897    0.612791
     16          6           0        4.731461   -0.427496   -0.218309
     17          6           0        3.493433   -0.969617    0.088876
     18          7           0        4.604965    0.021401   -1.542541
     19          6           0        3.335542   -0.239643   -1.985649
     20          7           0        2.630873   -0.836056   -1.011254
     21          1           0       -4.868111   -0.047331    1.186738
     22          1           0       -4.153786    1.443289    1.838608
     23          1           0       -3.150390    0.304694    0.915346
     24          1           0       -5.458562    2.028809   -0.195784
     25          1           0       -3.742705    2.273389   -0.524475
     26          1           0       -5.441769   -0.137911   -1.415427
     27          1           0       -4.874098    1.203324   -2.445546
     28          1           0       -2.118993    4.372191    2.090822
     29          1           0       -1.683138    6.043777    1.690979
     30          1           0       -0.539033    5.033458    2.570939
     31          1           0       -1.464135    4.655127   -0.366201
     32          1           0        0.118170    5.231940    0.133975
     33          1           0       -0.966205    2.050451   -1.354658
     34          1           0        0.826970    3.125848    2.321350
     35          1           0        1.389195    0.661338    1.881298
     36          1           0        6.060031    1.993834    0.392402
     37          1           0        5.170709    1.448430    1.830004
     38          1           0        6.944056    1.360675    1.792564
     39          1           0        5.965850   -0.923339    1.437490
     40          1           0        6.865618   -0.406594    0.019389
     41          1           0        3.176898   -1.448703    1.001477
     42          1           0        5.339638    0.455936   -2.087892
     43          1           0        2.965429    0.015951   -2.965761
     44          8           0       -0.275686   -0.687415   -2.671537
     45          1           0       -0.155259   -1.269718   -3.440668
     46          1           0       -1.417683   -0.073148   -2.624583
     47          6           0       -2.329882   -1.744713    3.202140
     48          1           0       -2.396979   -1.165475    2.276569
     49          1           0       -3.200341   -2.413210    3.247943
     50          1           0       -2.408958   -1.044434    4.042737
     51          6           0       -1.006546   -2.539253    3.289890
     52          1           0       -0.939848   -3.047083    4.260664
     53          1           0       -0.155294   -1.847433    3.231561
     54          6           0       -0.840424   -3.621333    2.178919
     55          1           0       -1.599081   -4.403512    2.304221
     56          1           0        0.147847   -4.086650    2.264600
     57          6           0       -0.963618   -2.982001    0.809323
     58          8           0       -0.014500   -2.207445    0.399277
     59          7           0       -2.084619   -3.176906    0.105646
     60          1           0       -2.360200   -2.579056   -0.700687
     61          1           0       -2.801041   -3.789287    0.477561
     62         30           0        0.556725   -0.845886   -0.935681
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1720304      0.1088467      0.0928423
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2966.4134328677 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19714 LenP2D=   74267.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000020   -0.000035    0.000136 Ang=   0.02 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48721428     A.U. after    8 cycles
            NFock=  8  Conv=0.38D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19714 LenP2D=   74267.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000023384    0.000012713   -0.000015816
      3        6           0.000002543    0.000003885    0.000029745
      4        6           0.000011004   -0.000043266   -0.000012012
      5        8          -0.000015302   -0.000068626    0.000074169
      6        8           0.000001030   -0.000082727    0.000040387
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000013834    0.000009644    0.000031450
      9        6          -0.000057305   -0.000018548   -0.000080571
     10        6           0.000061822    0.000009241    0.000004222
     11        7           0.000065037   -0.000074103    0.000020312
     12        6           0.000011391    0.000108553    0.000033467
     13        7          -0.000094497   -0.000031012   -0.000047831
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000012955    0.000019181   -0.000018382
     16        6           0.000001822   -0.000037979    0.000016195
     17        6           0.000000168    0.000015918    0.000020467
     18        7           0.000004637    0.000006841   -0.000037297
     19        6           0.000030649   -0.000005137   -0.000004972
     20        7          -0.000006341   -0.000057318    0.000017412
     21        1          -0.000015561   -0.000005999    0.000005982
     22        1           0.000004639    0.000011741    0.000013370
     23        1           0.000005761   -0.000001305    0.000007293
     24        1          -0.000010443    0.000004762    0.000002827
     25        1          -0.000003627   -0.000001681   -0.000003590
     26        1           0.000002029   -0.000005025   -0.000005958
     27        1          -0.000005145    0.000007319   -0.000018053
     28        1          -0.000005854    0.000014140   -0.000009593
     29        1          -0.000001738    0.000008749   -0.000003795
     30        1           0.000005618    0.000008834    0.000003391
     31        1          -0.000009954    0.000003531    0.000001264
     32        1           0.000001816   -0.000006524   -0.000021269
     33        1           0.000000242   -0.000005657   -0.000005574
     34        1          -0.000013190    0.000004766   -0.000001468
     35        1          -0.000021081   -0.000029038    0.000005120
     36        1          -0.000003177   -0.000008481    0.000001196
     37        1          -0.000006672   -0.000008093    0.000004397
     38        1          -0.000005289   -0.000010651   -0.000003783
     39        1           0.000004807   -0.000000888    0.000001152
     40        1           0.000002082   -0.000002384   -0.000002355
     41        1          -0.000005488   -0.000006922   -0.000004631
     42        1           0.000004017    0.000000002    0.000000992
     43        1           0.000001129    0.000001917   -0.000002693
     44        8           0.000027567    0.000062964    0.000109680
     45        1           0.000017021   -0.000020008   -0.000022815
     46        1           0.000009525    0.000109295   -0.000138602
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000004606    0.000006650   -0.000007147
     49        1          -0.000001511    0.000005491    0.000008078
     50        1          -0.000006029   -0.000002264   -0.000001982
     51        6           0.000027118    0.000010306    0.000004888
     52        1          -0.000005090   -0.000001252    0.000007059
     53        1           0.000014074    0.000001432   -0.000002443
     54        6          -0.000008724   -0.000017095   -0.000006330
     55        1          -0.000004606   -0.000007008    0.000006555
     56        1           0.000012240    0.000000455   -0.000005713
     57        6          -0.000002977    0.000058811    0.000189844
     58        8           0.000168896   -0.000171514   -0.000151830
     59        7          -0.000064163    0.000085052   -0.000171432
     60        1          -0.000007019    0.000008396    0.000070023
     61        1          -0.000021357    0.000007633    0.000000602
     62       30          -0.000080877    0.000159299    0.000063072
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000189844 RMS     0.000042853

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000235856 RMS     0.000035621
 Search for a local minimum.
 Step number 113 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   85   86   87   88   89
                                                     90   91   92   93   94
                                                     95   96   97   98   99
                                                    100  101  103  104  102
                                                    105  106  107  108  109
                                                    110  111  112  113
 DE= -1.46D-06 DEPred=-6.40D-07 R= 2.29D+00
 TightC=F SS=  1.41D+00  RLast= 1.04D-02 DXNew= 4.1491D-01 3.1188D-02
 Trust test= 2.29D+00 RLast= 1.04D-02 DXMaxT set to 2.47D-01
 ITU=  1  1  1  1  1  1  1 -1  0  0 -1  1  1  1  1 -1 -1 -1  0  1
 ITU=  1  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0  0
 ITU= -1  0  0  0  0  0  0 -1  1  1  1  1  1  1  1  1  1  1  0  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  0  1  0
 ITU=  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1  1
     Eigenvalues ---    0.00037   0.00048   0.00096   0.00142   0.00218
     Eigenvalues ---    0.00228   0.00262   0.00292   0.00301   0.00312
     Eigenvalues ---    0.00346   0.00437   0.00657   0.00837   0.01050
     Eigenvalues ---    0.01113   0.01505   0.01560   0.01648   0.01783
     Eigenvalues ---    0.01968   0.02097   0.02235   0.02368   0.02395
     Eigenvalues ---    0.02628   0.02658   0.02742   0.02887   0.03086
     Eigenvalues ---    0.03295   0.03359   0.03683   0.03800   0.03851
     Eigenvalues ---    0.03994   0.04076   0.04276   0.04384   0.04447
     Eigenvalues ---    0.04609   0.04648   0.04747   0.05046   0.05125
     Eigenvalues ---    0.05228   0.05296   0.05390   0.05401   0.05464
     Eigenvalues ---    0.05500   0.05531   0.05572   0.05593   0.05607
     Eigenvalues ---    0.05667   0.05854   0.06456   0.07452   0.08354
     Eigenvalues ---    0.08636   0.08708   0.08868   0.09076   0.09350
     Eigenvalues ---    0.09470   0.09668   0.10767   0.11623   0.12314
     Eigenvalues ---    0.12411   0.12609   0.12736   0.12940   0.13065
     Eigenvalues ---    0.13201   0.13755   0.14924   0.15058   0.15242
     Eigenvalues ---    0.15525   0.15760   0.15872   0.15927   0.15955
     Eigenvalues ---    0.15983   0.15992   0.16004   0.16026   0.16055
     Eigenvalues ---    0.16070   0.16083   0.16114   0.16157   0.16190
     Eigenvalues ---    0.16574   0.16579   0.16801   0.17322   0.18740
     Eigenvalues ---    0.19113   0.20381   0.20814   0.21587   0.22465
     Eigenvalues ---    0.22854   0.22915   0.23141   0.23316   0.23775
     Eigenvalues ---    0.24322   0.24753   0.25183   0.25585   0.26853
     Eigenvalues ---    0.27571   0.28380   0.28964   0.29589   0.29656
     Eigenvalues ---    0.29728   0.31111   0.32359   0.32722   0.33059
     Eigenvalues ---    0.34252   0.34467   0.35648   0.36671   0.36767
     Eigenvalues ---    0.36949   0.36997   0.37109   0.37146   0.37186
     Eigenvalues ---    0.37203   0.37207   0.37221   0.37224   0.37236
     Eigenvalues ---    0.37243   0.37246   0.37251   0.37261   0.37267
     Eigenvalues ---    0.37274   0.37294   0.37324   0.37371   0.37457
     Eigenvalues ---    0.37707   0.37752   0.38178   0.38885   0.40207
     Eigenvalues ---    0.42370   0.43703   0.44097   0.47043   0.47416
     Eigenvalues ---    0.47709   0.47756   0.48701   0.49790   0.50106
     Eigenvalues ---    0.51054   0.56570   0.57945   0.59866   0.60469
     Eigenvalues ---    0.60919   0.63517   0.68171   1.434981000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   113  112  111  110  109
 RFO step:  Lambda=-8.36381245D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    3.51632   -2.20562   -0.60523    0.20907    0.08546
 Iteration  1 RMS(Cart)=  0.00692862 RMS(Int)=  0.00002481
 Iteration  2 RMS(Cart)=  0.00003950 RMS(Int)=  0.00000385
 Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00000385
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438   0.00000   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00000   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00002   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383  -0.00001   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00006   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691  -0.00002   0.00000   0.00000   0.00000   3.25691
   X14       10.67115   0.00000   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937  -0.00003   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560  -0.00001   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00004   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00001   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752  -0.00002   0.00000   0.00000   0.00000   6.28752
    R1        2.92126   0.00000  -0.00027   0.00003  -0.00023   2.92102
    R2        2.07391   0.00002  -0.00009   0.00005  -0.00004   2.07387
    R3        2.07449   0.00002   0.00006   0.00001   0.00007   2.07456
    R4        2.07196   0.00001  -0.00002   0.00001  -0.00002   2.07194
    R5        2.94373   0.00000  -0.00008   0.00005  -0.00004   2.94369
    R6        2.07563   0.00001  -0.00002   0.00003   0.00001   2.07564
    R7        2.07644   0.00000  -0.00002   0.00001  -0.00001   2.07643
    R8        2.86853   0.00001   0.00015   0.00002   0.00016   2.86870
    R9        2.06949   0.00000   0.00006  -0.00003   0.00004   2.06953
   R10        2.07105   0.00002   0.00000  -0.00001  -0.00001   2.07104
   R11        2.52520   0.00004  -0.00016  -0.00009  -0.00025   2.52495
   R12        2.39551   0.00006  -0.00004  -0.00007  -0.00011   2.39540
   R13        2.14461  -0.00006   0.00020  -0.00045  -0.00025   2.14436
   R14        6.86098  -0.00001   0.00167   0.00504   0.00670   6.86769
   R15        2.92113  -0.00001   0.00025  -0.00007   0.00019   2.92132
   R16        2.07195  -0.00001  -0.00002  -0.00004  -0.00006   2.07189
   R17        2.07042   0.00001   0.00014  -0.00002   0.00011   2.07054
   R18        2.07717   0.00001  -0.00009   0.00001  -0.00008   2.07708
   R19        2.83771  -0.00002  -0.00006  -0.00005  -0.00011   2.83760
   R20        2.06991   0.00001  -0.00003  -0.00002  -0.00005   2.06986
   R21        2.07853   0.00000   0.00006   0.00000   0.00005   2.07858
   R22        2.61645  -0.00004  -0.00001  -0.00010  -0.00011   2.61634
   R23        2.65323   0.00005   0.00006   0.00015   0.00021   2.65344
   R24        2.65534  -0.00003   0.00005  -0.00003   0.00002   2.65536
   R25        2.03896   0.00001  -0.00010   0.00001  -0.00009   2.03887
   R26        2.58556  -0.00008   0.00006  -0.00010  -0.00003   2.58553
   R27        1.91236   0.00000   0.00003  -0.00002   0.00001   1.91237
   R28        2.53634   0.00002  -0.00009   0.00002  -0.00007   2.53628
   R29        2.03600   0.00001  -0.00005   0.00005   0.00000   2.03600
   R30        3.92242  -0.00007   0.00009  -0.00055  -0.00045   3.92197
   R31        2.93913   0.00000  -0.00009   0.00008  -0.00002   2.93911
   R32        2.07373  -0.00001  -0.00001  -0.00001  -0.00001   2.07372
   R33        2.07220   0.00001  -0.00008   0.00002  -0.00006   2.07215
   R34        2.07106  -0.00001   0.00004  -0.00003   0.00001   2.07107
   R35        2.84116  -0.00002  -0.00002   0.00000  -0.00002   2.84114
   R36        2.07062   0.00000  -0.00001   0.00002   0.00001   2.07062
   R37        2.07628   0.00000   0.00002   0.00000   0.00001   2.07629
   R38        2.61914  -0.00001  -0.00008   0.00006  -0.00002   2.61913
   R39        2.65310   0.00002  -0.00001   0.00004   0.00003   2.65312
   R40        2.65379  -0.00001  -0.00001   0.00000  -0.00001   2.65379
   R41        2.03754   0.00000   0.00000   0.00000   0.00000   2.03754
   R42        2.58825  -0.00001   0.00005  -0.00005   0.00000   2.58825
   R43        1.91411   0.00000  -0.00001   0.00001   0.00000   1.91411
   R44        2.53654   0.00003  -0.00004   0.00006   0.00002   2.53656
   R45        2.03787   0.00000  -0.00001   0.00000   0.00000   2.03786
   R46        3.92222   0.00001  -0.00045  -0.00004  -0.00048   3.92173
   R47        1.83716   0.00004   0.00009  -0.00002   0.00008   1.83724
   R48        2.45205   0.00000  -0.00097   0.00037  -0.00060   2.45145
   R49        3.65026  -0.00006   0.00047   0.00017   0.00064   3.65090
   R50        2.06724   0.00001   0.00011  -0.00004   0.00007   2.06731
   R51        2.07585   0.00000  -0.00009  -0.00006  -0.00016   2.07569
   R52        2.07289   0.00000   0.00001  -0.00003  -0.00002   2.07287
   R53        2.92158   0.00004   0.00001   0.00008   0.00009   2.92167
   R54        2.07418   0.00001  -0.00001  -0.00001  -0.00002   2.07416
   R55        2.07582   0.00001   0.00003  -0.00005  -0.00002   2.07579
   R56        2.94746   0.00003   0.00018   0.00003   0.00021   2.94767
   R57        2.07273   0.00001   0.00000  -0.00002  -0.00002   2.07271
   R58        2.07056   0.00001  -0.00001  -0.00005  -0.00006   2.07050
   R59        2.86574   0.00002   0.00006  -0.00015  -0.00009   2.86565
   R60        2.44126   0.00004   0.00013   0.00021   0.00034   2.44159
   R61        2.52814   0.00012  -0.00001   0.00001  -0.00001   2.52813
   R62        3.76158  -0.00004  -0.00094   0.00036  -0.00058   3.76100
   R63        1.96708  -0.00005  -0.00007  -0.00007  -0.00015   1.96693
   R64        1.91469   0.00001   0.00004  -0.00002   0.00002   1.91471
    A1        1.94005   0.00000   0.00004   0.00009   0.00013   1.94018
    A2        1.93090   0.00000  -0.00018  -0.00002  -0.00019   1.93071
    A3        1.93381   0.00001   0.00024  -0.00007   0.00016   1.93397
    A4        1.88627   0.00000  -0.00009   0.00001  -0.00007   1.88620
    A5        1.88402   0.00000   0.00003  -0.00001   0.00002   1.88405
    A6        1.88691  -0.00001  -0.00005  -0.00001  -0.00006   1.88685
    A7        1.99454   0.00002   0.00028   0.00000   0.00027   1.99481
    A8        1.91146  -0.00001  -0.00006  -0.00007  -0.00013   1.91133
    A9        1.91464   0.00000  -0.00010   0.00006  -0.00004   1.91460
   A10        1.87395   0.00000  -0.00010   0.00004  -0.00007   1.87388
   A11        1.90025  -0.00001   0.00001  -0.00001   0.00000   1.90026
   A12        1.86425   0.00000  -0.00005  -0.00001  -0.00006   1.86420
   A13        1.95886   0.00003   0.00002  -0.00012  -0.00010   1.95876
   A14        1.91581   0.00001  -0.00005   0.00002  -0.00003   1.91578
   A15        1.90305  -0.00002  -0.00002  -0.00003  -0.00005   1.90299
   A16        1.88375  -0.00001   0.00025  -0.00007   0.00019   1.88394
   A17        1.89901  -0.00001  -0.00013   0.00006  -0.00008   1.89893
   A18        1.90258   0.00000  -0.00007   0.00015   0.00008   1.90266
   A19        2.02059  -0.00008  -0.00030  -0.00014  -0.00044   2.02015
   A20        2.12377   0.00003  -0.00001   0.00001   0.00000   2.12376
   A21        2.13816   0.00004   0.00034   0.00009   0.00043   2.13859
   A22        2.01639  -0.00003   0.00027   0.00078   0.00106   2.01745
   A23        1.48041  -0.00004  -0.00039  -0.00088  -0.00126   1.47914
   A24        1.94260   0.00000  -0.00006   0.00003  -0.00002   1.94257
   A25        1.92418  -0.00001   0.00003  -0.00007  -0.00003   1.92414
   A26        1.95679   0.00000  -0.00005   0.00001  -0.00004   1.95676
   A27        1.88455   0.00000  -0.00006  -0.00001  -0.00006   1.88449
   A28        1.88881   0.00000   0.00003   0.00005   0.00008   1.88889
   A29        1.86370   0.00000   0.00010  -0.00002   0.00009   1.86379
   A30        1.96896  -0.00003  -0.00012  -0.00007  -0.00017   1.96879
   A31        1.91780   0.00000   0.00011  -0.00006   0.00004   1.91784
   A32        1.90948   0.00002  -0.00013   0.00009  -0.00005   1.90944
   A33        1.88753   0.00002   0.00022  -0.00001   0.00020   1.88773
   A34        1.92098   0.00000  -0.00008   0.00005  -0.00004   1.92094
   A35        1.85559  -0.00001   0.00002   0.00000   0.00002   1.85561
   A36        2.30732   0.00004   0.00031   0.00019   0.00049   2.30782
   A37        2.14178  -0.00005  -0.00027  -0.00019  -0.00045   2.14133
   A38        1.83407   0.00001  -0.00005   0.00000  -0.00005   1.83403
   A39        1.90864  -0.00002   0.00006  -0.00001   0.00005   1.90869
   A40        2.25386   0.00001   0.00001   0.00001   0.00001   2.25387
   A41        2.12006   0.00000  -0.00008  -0.00001  -0.00010   2.11996
   A42        1.90089   0.00000  -0.00002  -0.00001  -0.00003   1.90086
   A43        2.18675  -0.00001  -0.00003  -0.00007  -0.00010   2.18665
   A44        2.19506   0.00001   0.00004   0.00006   0.00010   2.19515
   A45        1.91426  -0.00001   0.00005  -0.00003   0.00002   1.91428
   A46        2.16711   0.00003  -0.00007   0.00017   0.00010   2.16721
   A47        2.20182  -0.00002   0.00002  -0.00014  -0.00012   2.20169
   A48        1.86688   0.00002  -0.00004   0.00006   0.00000   1.86688
   A49        2.20922  -0.00004   0.00011  -0.00040  -0.00032   2.20889
   A50        2.19753   0.00002  -0.00084   0.00001  -0.00083   2.19670
   A51        1.94754   0.00000   0.00003  -0.00001   0.00001   1.94755
   A52        1.93431  -0.00001   0.00000  -0.00010  -0.00010   1.93420
   A53        1.92240  -0.00001   0.00005  -0.00003   0.00003   1.92243
   A54        1.88700   0.00001   0.00009   0.00001   0.00009   1.88709
   A55        1.88242   0.00001  -0.00020   0.00012  -0.00008   1.88234
   A56        1.88826   0.00001   0.00003   0.00002   0.00005   1.88831
   A57        1.96341  -0.00002   0.00020  -0.00003   0.00018   1.96359
   A58        1.90838  -0.00001  -0.00006  -0.00001  -0.00007   1.90830
   A59        1.91228   0.00002   0.00008   0.00000   0.00007   1.91234
   A60        1.89520   0.00001  -0.00010   0.00006  -0.00004   1.89516
   A61        1.92437   0.00000  -0.00005  -0.00002  -0.00007   1.92429
   A62        1.85703   0.00000  -0.00008   0.00000  -0.00008   1.85695
   A63        2.30281  -0.00001   0.00021   0.00003   0.00024   2.30305
   A64        2.14990  -0.00001  -0.00003  -0.00015  -0.00018   2.14972
   A65        1.82723   0.00002  -0.00009   0.00006  -0.00004   1.82719
   A66        1.91539  -0.00001   0.00011  -0.00008   0.00004   1.91543
   A67        2.24416   0.00001  -0.00008   0.00006  -0.00002   2.24414
   A68        2.12351   0.00000  -0.00004   0.00002  -0.00002   2.12349
   A69        1.90468  -0.00001   0.00006  -0.00003   0.00003   1.90471
   A70        2.18909   0.00000  -0.00006   0.00001  -0.00005   2.18904
   A71        2.18930   0.00001   0.00002   0.00002   0.00004   2.18935
   A72        1.91389   0.00000  -0.00004   0.00002  -0.00002   1.91387
   A73        2.17360   0.00000   0.00015  -0.00001   0.00014   2.17374
   A74        2.19556   0.00000  -0.00011  -0.00001  -0.00012   2.19544
   A75        1.86344   0.00001  -0.00004   0.00003  -0.00001   1.86344
   A76        2.19546  -0.00002   0.00054   0.00060   0.00115   2.19661
   A77        2.15695   0.00001  -0.00038  -0.00024  -0.00062   2.15633
   A78        2.00556  -0.00003   0.00025   0.00044   0.00069   2.00625
   A79        2.22488  -0.00001  -0.00124  -0.00012  -0.00135   2.22353
   A80        1.96664   0.00001   0.00036   0.00007   0.00042   1.96706
   A81        1.04433   0.00001  -0.00163  -0.00191  -0.00354   1.04079
   A82        3.00473  -0.00003  -0.00082  -0.00038  -0.00121   3.00352
   A83        1.88484   0.00000   0.00026  -0.00012   0.00014   1.88498
   A84        1.88171   0.00000  -0.00011   0.00005  -0.00006   1.88164
   A85        1.95265   0.00001  -0.00035   0.00022  -0.00012   1.95253
   A86        1.87489  -0.00001  -0.00010   0.00000  -0.00009   1.87480
   A87        1.94244   0.00000   0.00024  -0.00006   0.00018   1.94263
   A88        1.92442   0.00000   0.00006  -0.00011  -0.00005   1.92437
   A89        1.91770  -0.00002  -0.00011   0.00003  -0.00007   1.91763
   A90        1.91413   0.00002   0.00000   0.00002   0.00003   1.91416
   A91        1.99027   0.00001   0.00028   0.00007   0.00035   1.99062
   A92        1.86634   0.00000   0.00010  -0.00014  -0.00004   1.86630
   A93        1.87813   0.00000  -0.00011  -0.00004  -0.00014   1.87799
   A94        1.89291  -0.00001  -0.00018   0.00003  -0.00015   1.89276
   A95        1.91739  -0.00003  -0.00009   0.00006  -0.00003   1.91736
   A96        1.91239   0.00000  -0.00004  -0.00005  -0.00009   1.91230
   A97        1.92001   0.00004  -0.00022   0.00013  -0.00009   1.91992
   A98        1.88818   0.00001   0.00009   0.00002   0.00012   1.88830
   A99        1.92584   0.00001   0.00004   0.00003   0.00007   1.92591
   A100       1.89963  -0.00003   0.00022  -0.00020   0.00003   1.89965
   A101       2.07117   0.00006   0.00023  -0.00004   0.00019   2.07136
   A102       2.07337   0.00009   0.00028  -0.00008   0.00020   2.07358
   A103       2.13651  -0.00015  -0.00050   0.00009  -0.00041   2.13610
   A104       2.55678  -0.00024   0.00019  -0.00085  -0.00066   2.55613
   A105       2.14790  -0.00003  -0.00034   0.00012  -0.00022   2.14768
   A106       2.07998   0.00002  -0.00016   0.00009  -0.00007   2.07991
   A107       2.03116   0.00000   0.00029   0.00000   0.00030   2.03146
   A108       1.72864   0.00005   0.00094   0.00075   0.00171   1.73035
   A109       1.87487  -0.00001  -0.00095  -0.00038  -0.00135   1.87352
   A110       1.80037   0.00002  -0.00030  -0.00005  -0.00034   1.80003
   A111       1.97963   0.00000  -0.00306  -0.00094  -0.00400   1.97562
   A112       1.89066   0.00000   0.00066  -0.00031   0.00034   1.89100
   A113       2.13546  -0.00004   0.00261   0.00100   0.00361   2.13907
    D1       -0.96040  -0.00001  -0.00035   0.00020  -0.00015  -0.96056
    D2        1.14251   0.00000  -0.00034   0.00019  -0.00015   1.14236
    D3       -3.09986  -0.00001  -0.00049   0.00017  -0.00032  -3.10018
    D4       -3.05620   0.00000  -0.00016   0.00013  -0.00002  -3.05622
    D5       -0.95329   0.00000  -0.00014   0.00012  -0.00002  -0.95331
    D6        1.08753   0.00000  -0.00029   0.00010  -0.00019   1.08735
    D7        1.13449   0.00000  -0.00013   0.00020   0.00007   1.13457
    D8       -3.04578   0.00000  -0.00012   0.00019   0.00008  -3.04571
    D9       -1.00496   0.00000  -0.00026   0.00017  -0.00009  -1.00505
   D10       -1.02480  -0.00001  -0.00047  -0.00032  -0.00079  -1.02559
   D11        1.06999   0.00000  -0.00017  -0.00046  -0.00063   1.06935
   D12       -3.13013   0.00000  -0.00030  -0.00029  -0.00059  -3.13072
   D13        3.13472  -0.00001  -0.00050  -0.00025  -0.00075   3.13397
   D14       -1.05367   0.00000  -0.00020  -0.00039  -0.00060  -1.05427
   D15        1.02939   0.00000  -0.00033  -0.00022  -0.00055   1.02884
   D16        1.12247  -0.00001  -0.00040  -0.00025  -0.00065   1.12182
   D17       -3.06593   0.00001  -0.00010  -0.00040  -0.00050  -3.06643
   D18       -0.98286   0.00000  -0.00023  -0.00022  -0.00045  -0.98332
   D19       -1.35037   0.00003   0.00043  -0.00178  -0.00135  -1.35172
   D20        1.75291   0.00003   0.00147  -0.00315  -0.00168   1.75123
   D21        2.81949   0.00000   0.00031  -0.00169  -0.00138   2.81811
   D22       -0.36042   0.00000   0.00135  -0.00306  -0.00171  -0.36213
   D23        0.75729   0.00001   0.00033  -0.00186  -0.00154   0.75576
   D24       -2.42261   0.00001   0.00137  -0.00323  -0.00187  -2.42448
   D25        3.11650   0.00003   0.00003  -0.00034  -0.00032   3.11618
   D26        0.01357   0.00003  -0.00101   0.00104   0.00003   0.01360
   D27        2.99577  -0.00001  -0.00001   0.00098   0.00097   2.99674
   D28       -0.18674  -0.00002   0.00109  -0.00049   0.00060  -0.18614
   D29       -1.49933   0.00004   0.00931   0.00374   0.01305  -1.48628
   D30        1.06119   0.00001   0.00035   0.00164   0.00199   1.06318
   D31       -0.99218  -0.00001  -0.00027   0.00042   0.00016  -0.99202
   D32        1.11546  -0.00001   0.00001   0.00032   0.00034   1.11580
   D33       -3.13670  -0.00001   0.00001   0.00034   0.00036  -3.13635
   D34       -3.08301   0.00000  -0.00018   0.00046   0.00028  -3.08274
   D35       -0.97537   0.00000   0.00009   0.00036   0.00045  -0.97492
   D36        1.05565   0.00000   0.00010   0.00038   0.00047   1.05612
   D37        1.12633   0.00000  -0.00030   0.00052   0.00022   1.12655
   D38       -3.04922   0.00000  -0.00002   0.00042   0.00039  -3.04882
   D39       -1.01820   0.00001  -0.00002   0.00044   0.00041  -1.01778
   D40        2.34147   0.00000  -0.00420  -0.00117  -0.00537   2.33609
   D41       -0.79513   0.00000  -0.00358  -0.00111  -0.00469  -0.79983
   D42        0.21664   0.00001  -0.00441  -0.00104  -0.00546   0.21118
   D43       -2.91997   0.00001  -0.00379  -0.00098  -0.00478  -2.92474
   D44       -1.80362   0.00001  -0.00451  -0.00107  -0.00558  -1.80920
   D45        1.34297   0.00001  -0.00389  -0.00100  -0.00490   1.33807
   D46        3.14082   0.00001   0.00040   0.00046   0.00086  -3.14150
   D47       -0.03880   0.00000  -0.00021  -0.00016  -0.00038  -0.03918
   D48       -0.00512   0.00001  -0.00014   0.00041   0.00027  -0.00486
   D49        3.09844   0.00000  -0.00075  -0.00022  -0.00097   3.09747
   D50        3.13858  -0.00001  -0.00051  -0.00021  -0.00072   3.13786
   D51        0.02893   0.00000   0.00010   0.00024   0.00034   0.02927
   D52        0.00082  -0.00001  -0.00004  -0.00016  -0.00020   0.00062
   D53       -3.10883   0.00000   0.00057   0.00029   0.00086  -3.10797
   D54        0.00764  -0.00001   0.00027  -0.00051  -0.00024   0.00739
   D55       -2.99206   0.00000   0.00609   0.00197   0.00806  -2.98399
   D56       -3.09937   0.00000   0.00082   0.00006   0.00088  -3.09849
   D57        0.18412   0.00001   0.00665   0.00254   0.00919   0.19331
   D58        0.00399   0.00001   0.00021  -0.00015   0.00006   0.00405
   D59       -3.13554   0.00001  -0.00064   0.00033  -0.00031  -3.13585
   D60        3.11345  -0.00001  -0.00040  -0.00061  -0.00101   3.11244
   D61       -0.02608   0.00000  -0.00125  -0.00013  -0.00138  -0.02745
   D62       -0.00706   0.00000  -0.00029   0.00040   0.00011  -0.00695
   D63        2.99386  -0.00001  -0.00597  -0.00210  -0.00807   2.98579
   D64        3.13242  -0.00001   0.00058  -0.00009   0.00048   3.13291
   D65       -0.14985  -0.00002  -0.00510  -0.00259  -0.00770  -0.15755
   D66        2.04079  -0.00002  -0.00881  -0.00529  -0.01410   2.02669
   D67       -0.02138  -0.00004  -0.00551  -0.00445  -0.00996  -0.03135
   D68       -2.29885   0.00000  -0.00790  -0.00540  -0.01330  -2.31215
   D69       -0.93300  -0.00001  -0.00200  -0.00236  -0.00436  -0.93736
   D70       -2.99518  -0.00003   0.00130  -0.00152  -0.00022  -2.99540
   D71        1.01053   0.00002  -0.00109  -0.00246  -0.00355   1.00698
   D72       -1.05736   0.00000   0.00034   0.00033   0.00067  -1.05669
   D73        3.11870   0.00000   0.00037   0.00027   0.00065   3.11935
   D74        1.08971   0.00000   0.00047   0.00028   0.00075   1.09046
   D75        1.04665   0.00000   0.00047   0.00026   0.00072   1.04737
   D76       -1.06048   0.00000   0.00050   0.00021   0.00071  -1.05977
   D77       -3.08946   0.00000   0.00060   0.00021   0.00081  -3.08866
   D78        3.13563   0.00000   0.00054   0.00020   0.00074   3.13637
   D79        1.02850   0.00000   0.00058   0.00015   0.00072   1.02922
   D80       -1.00048   0.00000   0.00067   0.00015   0.00082  -0.99966
   D81       -1.66771   0.00002  -0.00250   0.00146  -0.00104  -1.66875
   D82        1.37340   0.00001  -0.00115   0.00055  -0.00060   1.37280
   D83        0.44697   0.00001  -0.00251   0.00147  -0.00105   0.44593
   D84       -2.79510   0.00000  -0.00117   0.00056  -0.00061  -2.79571
   D85        2.47519   0.00001  -0.00270   0.00150  -0.00120   2.47399
   D86       -0.76688   0.00000  -0.00136   0.00059  -0.00077  -0.76765
   D87        3.03957  -0.00002   0.00125  -0.00099   0.00028   3.03985
   D88       -0.11887  -0.00001   0.00071  -0.00068   0.00003  -0.11884
   D89       -0.01512  -0.00001   0.00009  -0.00019  -0.00009  -0.01521
   D90        3.10963   0.00000  -0.00046   0.00011  -0.00034   3.10929
   D91       -3.05554   0.00001  -0.00094   0.00075  -0.00020  -3.05574
   D92        0.10123   0.00001  -0.00216   0.00090  -0.00126   0.09997
   D93        0.00883   0.00000   0.00011   0.00006   0.00016   0.00899
   D94       -3.11758   0.00000  -0.00111   0.00020  -0.00091  -3.11848
   D95        0.01605   0.00001  -0.00026   0.00026  -0.00001   0.01604
   D96       -2.74768   0.00001  -0.00048  -0.00071  -0.00120  -2.74888
   D97       -3.11007   0.00000   0.00024  -0.00002   0.00022  -3.10985
   D98        0.40939   0.00000   0.00003  -0.00099  -0.00097   0.40842
   D99        0.00089   0.00000  -0.00028   0.00011  -0.00017   0.00072
   D100       3.12547  -0.00001   0.00020  -0.00019   0.00001   3.12548
   D101       3.12729   0.00001   0.00094  -0.00004   0.00089   3.12819
   D102      -0.03131   0.00000   0.00141  -0.00034   0.00107  -0.03024
   D103      -0.01019  -0.00001   0.00033  -0.00022   0.00011  -0.01008
   D104       2.76395  -0.00002   0.00078   0.00095   0.00174   2.76569
   D105      -3.13451   0.00000  -0.00016   0.00008  -0.00008  -3.13458
   D106      -0.36037  -0.00001   0.00030   0.00125   0.00156  -0.35881
   D107       1.18933   0.00000   0.00068  -0.00026   0.00044   1.18977
   D108      -3.11222   0.00002  -0.00101  -0.00063  -0.00164  -3.11386
   D109      -0.68140  -0.00004   0.00046  -0.00041   0.00004  -0.68136
   D110      -1.51436   0.00001   0.00032  -0.00148  -0.00116  -1.51552
   D111       0.46727   0.00002  -0.00138  -0.00186  -0.00324   0.46403
   D112       2.89809  -0.00004   0.00009  -0.00164  -0.00156   2.89653
   D113      -0.81890  -0.00004  -0.00163  -0.00092  -0.00255  -0.82145
   D114       1.85308  -0.00011  -0.00308   0.00010  -0.00298   1.85010
   D115       2.94615  -0.00004  -0.00616  -0.00141  -0.00757   2.93858
   D116       0.20435   0.00003  -0.00449  -0.00220  -0.00669   0.19766
   D117       2.89474  -0.00002   0.00068  -0.00042   0.00027   2.89501
   D118       1.00296  -0.00008   0.00155  -0.00065   0.00089   1.00385
   D119      -1.31571  -0.00004   0.00126  -0.00013   0.00113  -1.31458
   D120      -0.70784  -0.00011  -0.00076   0.00067  -0.00008  -0.70792
   D121      -2.59962  -0.00016   0.00011   0.00044   0.00054  -2.59908
   D122       1.36489  -0.00012  -0.00018   0.00096   0.00078   1.36567
   D123       3.06807   0.00000  -0.00243   0.00074  -0.00168   3.06638
   D124       1.02135   0.00000  -0.00248   0.00087  -0.00161   1.01974
   D125      -1.10513   0.00000  -0.00245   0.00077  -0.00168  -1.10682
   D126      -1.10473   0.00001  -0.00217   0.00070  -0.00147  -1.10620
   D127       3.13174   0.00001  -0.00223   0.00084  -0.00139   3.13035
   D128       1.00526   0.00000  -0.00219   0.00073  -0.00146   1.00379
   D129       0.97408   0.00000  -0.00210   0.00060  -0.00149   0.97258
   D130      -1.07264   0.00000  -0.00215   0.00073  -0.00142  -1.07405
   D131       3.08406  -0.00001  -0.00212   0.00063  -0.00149   3.08257
   D132      -1.14165   0.00001  -0.00237   0.00153  -0.00084  -1.14250
   D133       3.06943   0.00002  -0.00241   0.00149  -0.00091   3.06852
   D134       0.98170   0.00003  -0.00252   0.00169  -0.00083   0.98087
   D135       0.99023   0.00000  -0.00240   0.00159  -0.00081   0.98942
   D136      -1.08188   0.00000  -0.00243   0.00156  -0.00088  -1.08275
   D137       3.11358   0.00002  -0.00255   0.00175  -0.00080   3.11278
   D138       3.00339  -0.00001  -0.00243   0.00143  -0.00101   3.00238
   D139       0.93128   0.00000  -0.00247   0.00139  -0.00108   0.93021
   D140      -1.15645   0.00002  -0.00259   0.00159  -0.00100  -1.15744
   D141       1.22973   0.00000   0.00155   0.00033   0.00188   1.23161
   D142      -1.84335   0.00003   0.00131   0.00070   0.00202  -1.84133
   D143      -2.93515   0.00000   0.00132   0.00051   0.00183  -2.93332
   D144       0.27496   0.00003   0.00108   0.00088   0.00196   0.27693
   D145      -0.86576  -0.00001   0.00159   0.00044   0.00203  -0.86373
   D146       2.34435   0.00002   0.00135   0.00081   0.00216   2.34652
   D147      -2.90375  -0.00014   0.00492   0.00376   0.00868  -2.89507
   D148       0.16671  -0.00016   0.00520   0.00336   0.00856   0.17528
   D149       2.83618  -0.00005  -0.00052   0.00017  -0.00035   2.83583
   D150      -0.06240   0.00000   0.00044  -0.00088  -0.00044  -0.06284
   D151      -0.23419  -0.00003  -0.00080   0.00056  -0.00023  -0.23443
   D152      -3.13278   0.00002   0.00016  -0.00048  -0.00032  -3.13310
   D153       1.70201  -0.00021  -0.00671  -0.00492  -0.01164   1.69037
   D154      -2.76032  -0.00014  -0.00558  -0.00421  -0.00978  -2.77010
   D155      -0.40633  -0.00018  -0.00686  -0.00500  -0.01186  -0.41818
         Item               Value     Threshold  Converged?
 Maximum Force            0.000238     0.000450     YES
 RMS     Force            0.000036     0.000300     YES
 Maximum Displacement     0.044851     0.001800     NO 
 RMS     Displacement     0.006935     0.001200     NO 
 Predicted change in Energy=-2.572597D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.145905    0.758581    0.981436
      2          6           0       -4.497748    1.509314   -0.323139
      3          6           0       -4.631203    0.591502   -1.574678
      4          6           0       -3.356678   -0.183248   -1.857204
      5          8           0       -2.374231    0.508737   -2.441362
      6          8           0       -3.226403   -1.397417   -1.517189
      7          6           0       -1.290161    5.023222    1.773518
      8          6           0       -0.690491    4.564263    0.424613
      9          6           0       -0.223869    3.137247    0.450624
     10          6           0       -0.397843    2.085128   -0.432346
     11          7           0        0.540027    2.608237    1.503346
     12          6           0        0.803261    1.291273    1.242013
     13          7           0        0.251073    0.944081    0.069031
     14          6           0        6.038668    1.235716    1.189433
     15          6           0        5.963980   -0.205420    0.609315
     16          6           0        4.730048   -0.428654   -0.220139
     17          6           0        3.492502   -0.971619    0.087465
     18          7           0        4.601521    0.023691   -1.543016
     19          6           0        3.331382   -0.236059   -1.984838
     20          7           0        2.628230   -0.835122   -1.010956
     21          1           0       -4.867238   -0.043312    1.183989
     22          1           0       -4.152165    1.446390    1.837044
     23          1           0       -3.148951    0.307221    0.914320
     24          1           0       -5.454555    2.033967   -0.197832
     25          1           0       -3.738240    2.277312   -0.524864
     26          1           0       -5.438352   -0.132099   -1.418928
     27          1           0       -4.869509    1.209846   -2.447580
     28          1           0       -2.121426    4.377422    2.080157
     29          1           0       -1.670537    6.047396    1.690465
     30          1           0       -0.542303    5.026677    2.579011
     31          1           0       -1.438732    4.664332   -0.369021
     32          1           0        0.142080    5.228535    0.149959
     33          1           0       -0.957129    2.055381   -1.354513
     34          1           0        0.821167    3.114320    2.333375
     35          1           0        1.369249    0.646402    1.893627
     36          1           0        6.060637    1.990728    0.393391
     37          1           0        5.174480    1.442530    1.831922
     38          1           0        6.947713    1.354229    1.790036
     39          1           0        5.966915   -0.928539    1.432546
     40          1           0        6.864566   -0.409607    0.013957
     41          1           0        3.177447   -1.453353    0.999180
     42          1           0        5.335164    0.460348   -2.088055
     43          1           0        2.959655    0.022059   -2.963675
     44          8           0       -0.271869   -0.679931   -2.673184
     45          1           0       -0.148065   -1.259436   -3.443943
     46          1           0       -1.413748   -0.065989   -2.627953
     47          6           0       -2.330322   -1.743680    3.199449
     48          1           0       -2.394751   -1.162579    2.274813
     49          1           0       -3.202685   -2.409688    3.243287
     50          1           0       -2.408280   -1.044636    4.041160
     51          6           0       -1.009180   -2.541964    3.287140
     52          1           0       -0.944164   -3.050341    4.257729
     53          1           0       -0.155985   -1.852515    3.229349
     54          6           0       -0.845343   -3.624258    2.175883
     55          1           0       -1.605530   -4.404932    2.301188
     56          1           0        0.142039   -4.091422    2.261373
     57          6           0       -0.967473   -2.984346    0.806512
     58          8           0       -0.015890   -2.213103    0.395379
     59          7           0       -2.089809   -3.174764    0.103741
     60          1           0       -2.363674   -2.575436   -0.701980
     61          1           0       -2.808102   -3.784740    0.476029
     62         30           0        0.554370   -0.846921   -0.934802
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1720117      0.1089183      0.0929074
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2966.8585178423 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19719 LenP2D=   74281.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000612    0.000144    0.000471 Ang=  -0.09 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48721773     A.U. after    9 cycles
            NFock=  9  Conv=0.59D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19719 LenP2D=   74281.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000006007    0.000060235   -0.000052967
      3        6           0.000009347   -0.000039023    0.000026762
      4        6          -0.000031407    0.000101411   -0.000012008
      5        8          -0.000049414    0.000014619    0.000008505
      6        8           0.000012247   -0.000097109    0.000004096
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000015560    0.000036888    0.000033660
      9        6          -0.000015984   -0.000016014    0.000023203
     10        6          -0.000018192   -0.000033373    0.000006907
     11        7           0.000004022   -0.000064346    0.000008981
     12        6           0.000028265    0.000116131    0.000052343
     13        7           0.000030856    0.000010749   -0.000077888
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000005153   -0.000005452    0.000006042
     16        6           0.000004733   -0.000035760   -0.000009413
     17        6          -0.000013357   -0.000003173    0.000034411
     18        7          -0.000017857    0.000053789   -0.000040448
     19        6           0.000042510   -0.000011013   -0.000004572
     20        7           0.000044490   -0.000049683    0.000050384
     21        1          -0.000026741   -0.000019826    0.000001139
     22        1           0.000004170   -0.000005579    0.000006747
     23        1           0.000003138   -0.000005826   -0.000004277
     24        1          -0.000011134    0.000005774   -0.000001988
     25        1          -0.000001635   -0.000003179   -0.000010792
     26        1           0.000009357   -0.000003973   -0.000008285
     27        1          -0.000009253    0.000000358   -0.000013229
     28        1          -0.000018212    0.000000869    0.000001233
     29        1           0.000012862   -0.000021013    0.000000389
     30        1           0.000011789   -0.000003837    0.000024050
     31        1          -0.000025985   -0.000009548   -0.000002522
     32        1          -0.000011367   -0.000009644   -0.000023529
     33        1           0.000024379   -0.000003582   -0.000028587
     34        1           0.000004388    0.000000328   -0.000004736
     35        1          -0.000026633   -0.000034187    0.000023955
     36        1          -0.000008093   -0.000001348   -0.000003308
     37        1          -0.000017678    0.000007407    0.000005567
     38        1          -0.000010366   -0.000017922   -0.000000064
     39        1           0.000004575   -0.000001551    0.000001227
     40        1           0.000001254    0.000005382   -0.000006237
     41        1          -0.000005952    0.000012281    0.000000048
     42        1           0.000006799   -0.000021650   -0.000009174
     43        1           0.000001764    0.000014515    0.000001900
     44        8           0.000121496   -0.000011196    0.000063636
     45        1          -0.000024332   -0.000001460   -0.000016010
     46        1          -0.000008653    0.000005691   -0.000027244
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000023101   -0.000014620    0.000007538
     49        1          -0.000034589   -0.000029742    0.000000797
     50        1           0.000000362    0.000003963    0.000009929
     51        6           0.000004718   -0.000025709    0.000007299
     52        1           0.000001186   -0.000004232    0.000012758
     53        1           0.000020750    0.000020562    0.000008252
     54        6          -0.000015878    0.000030489   -0.000006309
     55        1          -0.000010213   -0.000010764   -0.000001912
     56        1           0.000013910   -0.000010739   -0.000001971
     57        6           0.000070552    0.000139027    0.000052654
     58        8           0.000055451   -0.000215547   -0.000032839
     59        7          -0.000030863   -0.000009384    0.000019289
     60        1          -0.000010216    0.000025234   -0.000021973
     61        1          -0.000015058    0.000008249   -0.000010023
     62       30          -0.000148449    0.000128721   -0.000037866
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000215547 RMS     0.000036069

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000092696 RMS     0.000020725
 Search for a local minimum.
 Step number 114 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   87   88   89   90   91
                                                     92   93   94   95   96
                                                     97   98   99  100  101
                                                    103  104  102  105  106
                                                    107  108  109  110  111
                                                    112  113  114
 DE= -3.45D-06 DEPred=-2.57D-06 R= 1.34D+00
 TightC=F SS=  1.41D+00  RLast= 4.45D-02 DXNew= 4.1491D-01 1.3351D-01
 Trust test= 1.34D+00 RLast= 4.45D-02 DXMaxT set to 2.47D-01
 ITU=  1  1  1  1  1  1  1  1 -1  0  0 -1  1  1  1  1 -1 -1 -1  0
 ITU=  1  1  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 ITU=  0 -1  0  0  0  0  0  0 -1  1  1  1  1  1  1  1  1  1  1  0
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  0  1
 ITU=  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1  1
     Eigenvalues ---    0.00029   0.00046   0.00098   0.00131   0.00218
     Eigenvalues ---    0.00224   0.00259   0.00263   0.00297   0.00309
     Eigenvalues ---    0.00351   0.00431   0.00663   0.00831   0.01103
     Eigenvalues ---    0.01120   0.01500   0.01568   0.01653   0.01823
     Eigenvalues ---    0.01963   0.02088   0.02261   0.02371   0.02388
     Eigenvalues ---    0.02622   0.02663   0.02734   0.02897   0.03094
     Eigenvalues ---    0.03289   0.03359   0.03650   0.03798   0.03827
     Eigenvalues ---    0.03991   0.04088   0.04274   0.04373   0.04465
     Eigenvalues ---    0.04602   0.04638   0.04754   0.05027   0.05116
     Eigenvalues ---    0.05218   0.05303   0.05385   0.05402   0.05464
     Eigenvalues ---    0.05500   0.05530   0.05568   0.05594   0.05611
     Eigenvalues ---    0.05692   0.05784   0.06460   0.07540   0.08372
     Eigenvalues ---    0.08648   0.08727   0.08866   0.09068   0.09355
     Eigenvalues ---    0.09475   0.09664   0.10745   0.11617   0.12287
     Eigenvalues ---    0.12408   0.12604   0.12724   0.12939   0.13067
     Eigenvalues ---    0.13199   0.13808   0.14923   0.15066   0.15276
     Eigenvalues ---    0.15531   0.15751   0.15886   0.15928   0.15962
     Eigenvalues ---    0.15981   0.15992   0.16005   0.16030   0.16057
     Eigenvalues ---    0.16072   0.16093   0.16127   0.16169   0.16207
     Eigenvalues ---    0.16582   0.16621   0.16860   0.17370   0.18707
     Eigenvalues ---    0.19104   0.20378   0.20838   0.21613   0.22449
     Eigenvalues ---    0.22856   0.22953   0.23101   0.23611   0.23774
     Eigenvalues ---    0.24323   0.24787   0.25246   0.25605   0.26950
     Eigenvalues ---    0.27597   0.28341   0.28975   0.29646   0.29673
     Eigenvalues ---    0.29767   0.31178   0.32304   0.32640   0.33077
     Eigenvalues ---    0.34322   0.34473   0.35703   0.36657   0.36760
     Eigenvalues ---    0.36953   0.37026   0.37106   0.37147   0.37191
     Eigenvalues ---    0.37203   0.37210   0.37221   0.37226   0.37236
     Eigenvalues ---    0.37244   0.37246   0.37258   0.37265   0.37267
     Eigenvalues ---    0.37275   0.37286   0.37327   0.37377   0.37486
     Eigenvalues ---    0.37703   0.37755   0.38220   0.38879   0.40388
     Eigenvalues ---    0.42373   0.43739   0.44052   0.47047   0.47425
     Eigenvalues ---    0.47710   0.47755   0.48726   0.49808   0.50172
     Eigenvalues ---    0.51082   0.56559   0.57948   0.59877   0.60226
     Eigenvalues ---    0.60916   0.64970   0.68102   1.429211000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   114  113  112  111  110
 RFO step:  Lambda=-2.97414330D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.11963    0.34675   -0.47785   -0.30218    0.31366
 Iteration  1 RMS(Cart)=  0.00361878 RMS(Int)=  0.00000579
 Iteration  2 RMS(Cart)=  0.00000990 RMS(Int)=  0.00000314
 Iteration  3 RMS(Cart)=  0.00000012 RMS(Int)=  0.00000314
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438  -0.00003   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00000   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734  -0.00005   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383  -0.00001   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00001   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691   0.00005   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00001   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937  -0.00002   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00001   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908  -0.00002   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324  -0.00004   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00003   0.00000   0.00000   0.00000   6.28752
    R1        2.92102   0.00007  -0.00007   0.00014   0.00007   2.92109
    R2        2.07387   0.00003  -0.00005   0.00004  -0.00002   2.07385
    R3        2.07456   0.00000   0.00002  -0.00001   0.00001   2.07457
    R4        2.07194   0.00001  -0.00001   0.00003   0.00002   2.07196
    R5        2.94369   0.00001   0.00000  -0.00003  -0.00002   2.94367
    R6        2.07564   0.00001   0.00000   0.00001   0.00001   2.07565
    R7        2.07643   0.00000  -0.00001  -0.00001  -0.00001   2.07642
    R8        2.86870  -0.00002   0.00004  -0.00001   0.00003   2.86873
    R9        2.06953  -0.00001   0.00001  -0.00001   0.00000   2.06953
   R10        2.07104   0.00001  -0.00001   0.00003   0.00002   2.07106
   R11        2.52495   0.00001  -0.00009   0.00002  -0.00007   2.52488
   R12        2.39540   0.00009   0.00000   0.00004   0.00003   2.39543
   R13        2.14436   0.00005  -0.00015  -0.00013  -0.00028   2.14409
   R14        6.86769  -0.00001   0.00101  -0.00090   0.00011   6.86780
   R15        2.92132  -0.00004   0.00005  -0.00008  -0.00003   2.92128
   R16        2.07189   0.00001  -0.00001   0.00004   0.00002   2.07191
   R17        2.07054  -0.00002   0.00000  -0.00008  -0.00009   2.07045
   R18        2.07708   0.00003   0.00000   0.00006   0.00007   2.07715
   R19        2.83760  -0.00001   0.00002   0.00005   0.00008   2.83769
   R20        2.06986   0.00002   0.00000   0.00002   0.00002   2.06988
   R21        2.07858  -0.00001   0.00002  -0.00002   0.00000   2.07858
   R22        2.61634  -0.00001  -0.00003   0.00000  -0.00003   2.61630
   R23        2.65344   0.00002   0.00007   0.00003   0.00010   2.65354
   R24        2.65536  -0.00005  -0.00003  -0.00005  -0.00008   2.65527
   R25        2.03887   0.00002  -0.00006   0.00001  -0.00005   2.03883
   R26        2.58553  -0.00007   0.00002   0.00005   0.00008   2.58561
   R27        1.91237   0.00000   0.00000   0.00000   0.00000   1.91237
   R28        2.53628   0.00006  -0.00001   0.00005   0.00004   2.53632
   R29        2.03600   0.00003  -0.00002   0.00002   0.00001   2.03601
   R30        3.92197  -0.00004  -0.00020   0.00016  -0.00004   3.92193
   R31        2.93911   0.00001  -0.00003  -0.00002  -0.00006   2.93905
   R32        2.07372   0.00000   0.00000   0.00003   0.00003   2.07375
   R33        2.07215   0.00002   0.00000   0.00005   0.00005   2.07220
   R34        2.07107  -0.00001  -0.00002  -0.00002  -0.00004   2.07102
   R35        2.84114  -0.00002  -0.00002   0.00002   0.00000   2.84115
   R36        2.07062   0.00000   0.00000   0.00001   0.00001   2.07063
   R37        2.07629   0.00000   0.00001   0.00000   0.00001   2.07630
   R38        2.61913   0.00001  -0.00002   0.00003   0.00000   2.61913
   R39        2.65312   0.00003   0.00001   0.00003   0.00003   2.65316
   R40        2.65379  -0.00001  -0.00001  -0.00002  -0.00003   2.65376
   R41        2.03754   0.00000  -0.00001  -0.00001  -0.00001   2.03752
   R42        2.58825  -0.00004   0.00002  -0.00001   0.00001   2.58826
   R43        1.91411   0.00000   0.00000   0.00000   0.00000   1.91411
   R44        2.53656   0.00003   0.00002   0.00002   0.00005   2.53661
   R45        2.03786   0.00000   0.00000   0.00000   0.00000   2.03786
   R46        3.92173   0.00004  -0.00017   0.00014  -0.00002   3.92171
   R47        1.83724   0.00001   0.00003   0.00004   0.00008   1.83732
   R48        2.45145   0.00007   0.00004   0.00079   0.00083   2.45228
   R49        3.65090  -0.00003   0.00012  -0.00012   0.00000   3.65091
   R50        2.06731  -0.00002   0.00002  -0.00004  -0.00002   2.06729
   R51        2.07569   0.00005  -0.00003   0.00007   0.00004   2.07573
   R52        2.07287   0.00001   0.00001   0.00003   0.00004   2.07290
   R53        2.92167   0.00003   0.00002  -0.00001   0.00001   2.92168
   R54        2.07416   0.00001  -0.00001   0.00001   0.00000   2.07416
   R55        2.07579   0.00003   0.00002   0.00004   0.00005   2.07585
   R56        2.94767   0.00000   0.00004  -0.00004   0.00000   2.94767
   R57        2.07271   0.00001  -0.00002   0.00001   0.00000   2.07271
   R58        2.07050   0.00002   0.00000   0.00000   0.00000   2.07050
   R59        2.86565   0.00001   0.00000  -0.00007  -0.00007   2.86558
   R60        2.44159  -0.00007   0.00011  -0.00003   0.00007   2.44167
   R61        2.52813   0.00005   0.00003   0.00005   0.00008   2.52821
   R62        3.76100   0.00003  -0.00025   0.00024  -0.00001   3.76099
   R63        1.96693   0.00003  -0.00007  -0.00004  -0.00011   1.96682
   R64        1.91471   0.00000   0.00001  -0.00002  -0.00001   1.91469
    A1        1.94018  -0.00001  -0.00005  -0.00004  -0.00008   1.94010
    A2        1.93071   0.00002  -0.00005   0.00007   0.00002   1.93073
    A3        1.93397  -0.00001   0.00006  -0.00004   0.00003   1.93400
    A4        1.88620   0.00000   0.00001   0.00000   0.00001   1.88621
    A5        1.88405   0.00000   0.00001   0.00003   0.00004   1.88408
    A6        1.88685   0.00000   0.00002  -0.00003  -0.00001   1.88683
    A7        1.99481  -0.00002   0.00004  -0.00009  -0.00006   1.99476
    A8        1.91133   0.00001  -0.00002  -0.00001  -0.00003   1.91130
    A9        1.91460   0.00001  -0.00002   0.00010   0.00008   1.91467
   A10        1.87388   0.00001  -0.00002   0.00002   0.00000   1.87388
   A11        1.90026   0.00000   0.00001  -0.00004  -0.00003   1.90023
   A12        1.86420   0.00000   0.00001   0.00003   0.00004   1.86424
   A13        1.95876  -0.00001  -0.00004   0.00024   0.00020   1.95896
   A14        1.91578   0.00002  -0.00004   0.00003  -0.00001   1.91577
   A15        1.90299  -0.00001   0.00000  -0.00001   0.00000   1.90299
   A16        1.88394  -0.00001   0.00007  -0.00010  -0.00003   1.88390
   A17        1.89893   0.00001  -0.00001  -0.00008  -0.00009   1.89884
   A18        1.90266  -0.00001   0.00002  -0.00010  -0.00007   1.90259
   A19        2.02015   0.00001  -0.00007   0.00019   0.00012   2.02027
   A20        2.12376   0.00000  -0.00004  -0.00003  -0.00007   2.12370
   A21        2.13859  -0.00001   0.00011  -0.00013  -0.00002   2.13857
   A22        2.01745  -0.00002   0.00011  -0.00028  -0.00017   2.01728
   A23        1.47914   0.00002  -0.00021   0.00050   0.00028   1.47943
   A24        1.94257   0.00001   0.00001   0.00002   0.00003   1.94260
   A25        1.92414  -0.00001  -0.00001  -0.00001  -0.00002   1.92412
   A26        1.95676   0.00000   0.00000   0.00001   0.00001   1.95677
   A27        1.88449   0.00000  -0.00003   0.00004   0.00002   1.88451
   A28        1.88889   0.00000   0.00004  -0.00005  -0.00001   1.88888
   A29        1.86379   0.00000  -0.00002  -0.00001  -0.00003   1.86376
   A30        1.96879  -0.00002   0.00005   0.00011   0.00017   1.96897
   A31        1.91784   0.00000  -0.00001  -0.00006  -0.00008   1.91776
   A32        1.90944   0.00002  -0.00003  -0.00002  -0.00005   1.90939
   A33        1.88773   0.00001   0.00004  -0.00009  -0.00005   1.88768
   A34        1.92094   0.00000  -0.00006   0.00001  -0.00005   1.92089
   A35        1.85561   0.00000   0.00000   0.00004   0.00005   1.85565
   A36        2.30782  -0.00002   0.00008  -0.00013  -0.00006   2.30775
   A37        2.14133   0.00000  -0.00003   0.00014   0.00012   2.14145
   A38        1.83403   0.00002  -0.00004   0.00000  -0.00005   1.83397
   A39        1.90869  -0.00002   0.00006   0.00002   0.00009   1.90878
   A40        2.25387   0.00002  -0.00002   0.00010   0.00007   2.25395
   A41        2.11996   0.00000  -0.00006  -0.00011  -0.00018   2.11978
   A42        1.90086  -0.00001   0.00000  -0.00001  -0.00001   1.90086
   A43        2.18665   0.00000  -0.00005   0.00000  -0.00005   2.18660
   A44        2.19515   0.00000   0.00004   0.00001   0.00004   2.19520
   A45        1.91428  -0.00001  -0.00001  -0.00003  -0.00003   1.91425
   A46        2.16721   0.00002   0.00001  -0.00005  -0.00004   2.16717
   A47        2.20169  -0.00001  -0.00001   0.00007   0.00007   2.20176
   A48        1.86688   0.00002  -0.00001   0.00001   0.00000   1.86688
   A49        2.20889  -0.00005  -0.00025  -0.00026  -0.00053   2.20836
   A50        2.19670   0.00004   0.00003   0.00017   0.00021   2.19690
   A51        1.94755   0.00000   0.00001   0.00003   0.00004   1.94759
   A52        1.93420   0.00000  -0.00004   0.00004   0.00000   1.93420
   A53        1.92243  -0.00002   0.00000  -0.00005  -0.00004   1.92239
   A54        1.88709   0.00000   0.00001  -0.00007  -0.00006   1.88703
   A55        1.88234   0.00001  -0.00001   0.00005   0.00004   1.88238
   A56        1.88831   0.00001   0.00004   0.00000   0.00004   1.88835
   A57        1.96359  -0.00003   0.00007   0.00001   0.00009   1.96368
   A58        1.90830   0.00001  -0.00007   0.00000  -0.00007   1.90823
   A59        1.91234   0.00001   0.00004  -0.00003   0.00000   1.91235
   A60        1.89516   0.00001  -0.00005  -0.00003  -0.00008   1.89507
   A61        1.92429   0.00001   0.00000   0.00001   0.00001   1.92431
   A62        1.85695   0.00000   0.00000   0.00004   0.00004   1.85699
   A63        2.30305  -0.00002   0.00001  -0.00007  -0.00006   2.30299
   A64        2.14972  -0.00001   0.00004   0.00002   0.00006   2.14978
   A65        1.82719   0.00003  -0.00003   0.00003   0.00000   1.82720
   A66        1.91543  -0.00003   0.00005  -0.00003   0.00003   1.91546
   A67        2.24414   0.00002  -0.00005   0.00002  -0.00003   2.24411
   A68        2.12349   0.00001   0.00000   0.00001   0.00001   2.12350
   A69        1.90471  -0.00002   0.00001  -0.00004  -0.00002   1.90468
   A70        2.18904   0.00001  -0.00002   0.00004   0.00003   2.18907
   A71        2.18935   0.00001   0.00001  -0.00001   0.00000   2.18935
   A72        1.91387   0.00001   0.00000   0.00002   0.00002   1.91389
   A73        2.17374  -0.00001   0.00005  -0.00002   0.00002   2.17376
   A74        2.19544   0.00000  -0.00004   0.00000  -0.00004   2.19540
   A75        1.86344   0.00001  -0.00003   0.00001  -0.00002   1.86342
   A76        2.19661   0.00000   0.00034   0.00036   0.00070   2.19731
   A77        2.15633  -0.00002  -0.00025  -0.00002  -0.00027   2.15606
   A78        2.00625  -0.00003  -0.00002  -0.00004  -0.00006   2.00619
   A79        2.22353   0.00001  -0.00037  -0.00054  -0.00090   2.22263
   A80        1.96706   0.00001   0.00017   0.00033   0.00049   1.96756
   A81        1.04079   0.00003  -0.00076  -0.00014  -0.00090   1.03989
   A82        3.00352   0.00000  -0.00022  -0.00081  -0.00103   3.00249
   A83        1.88498  -0.00001   0.00007  -0.00003   0.00004   1.88501
   A84        1.88164   0.00000   0.00000   0.00005   0.00004   1.88169
   A85        1.95253   0.00003  -0.00009   0.00010   0.00001   1.95254
   A86        1.87480   0.00000  -0.00005  -0.00001  -0.00006   1.87474
   A87        1.94263  -0.00001   0.00005  -0.00008  -0.00003   1.94260
   A88        1.92437  -0.00001   0.00002  -0.00003  -0.00001   1.92437
   A89        1.91763   0.00000  -0.00008   0.00006  -0.00002   1.91761
   A90        1.91416   0.00002   0.00000  -0.00003  -0.00003   1.91413
   A91        1.99062  -0.00004   0.00013  -0.00012   0.00001   1.99063
   A92        1.86630  -0.00001   0.00004  -0.00004   0.00000   1.86630
   A93        1.87799   0.00002  -0.00004   0.00002  -0.00003   1.87797
   A94        1.89276   0.00002  -0.00005   0.00012   0.00007   1.89283
   A95        1.91736  -0.00003  -0.00003  -0.00006  -0.00009   1.91727
   A96        1.91230   0.00002  -0.00003   0.00009   0.00006   1.91236
   A97        1.91992   0.00003  -0.00001   0.00003   0.00002   1.91994
   A98        1.88830   0.00000   0.00002  -0.00001   0.00002   1.88831
   A99        1.92591   0.00000   0.00004  -0.00007  -0.00003   1.92587
   A100       1.89965  -0.00003   0.00001   0.00002   0.00003   1.89968
   A101       2.07136   0.00003  -0.00004   0.00007   0.00003   2.07139
   A102       2.07358   0.00000   0.00013  -0.00017  -0.00004   2.07354
   A103       2.13610  -0.00002  -0.00009   0.00012   0.00003   2.13613
   A104       2.55613  -0.00008  -0.00017  -0.00045  -0.00062   2.55551
   A105       2.14768  -0.00001  -0.00015   0.00005  -0.00010   2.14758
   A106       2.07991   0.00002  -0.00003   0.00009   0.00006   2.07997
   A107       2.03146  -0.00001   0.00004  -0.00007  -0.00003   2.03142
   A108       1.73035   0.00002   0.00080  -0.00024   0.00058   1.73093
   A109       1.87352   0.00000  -0.00021  -0.00006  -0.00029   1.87323
   A110       1.80003  -0.00001  -0.00068  -0.00029  -0.00096   1.79907
   A111       1.97562  -0.00001  -0.00127  -0.00021  -0.00147   1.97415
   A112       1.89100  -0.00002   0.00037  -0.00028   0.00009   1.89109
   A113       2.13907   0.00002   0.00099   0.00085   0.00185   2.14092
    D1       -0.96056   0.00000  -0.00004   0.00069   0.00065  -0.95991
    D2        1.14236   0.00000  -0.00005   0.00064   0.00059   1.14294
    D3       -3.10018   0.00001  -0.00006   0.00073   0.00067  -3.09951
    D4       -3.05622  -0.00001   0.00001   0.00066   0.00067  -3.05555
    D5       -0.95331   0.00000   0.00000   0.00061   0.00061  -0.95269
    D6        1.08735   0.00000  -0.00001   0.00070   0.00069   1.08804
    D7        1.13457  -0.00001  -0.00001   0.00067   0.00066   1.13522
    D8       -3.04571  -0.00001  -0.00002   0.00062   0.00060  -3.04511
    D9       -1.00505   0.00000  -0.00003   0.00071   0.00068  -1.00437
   D10       -1.02559   0.00000  -0.00050  -0.00035  -0.00085  -1.02643
   D11        1.06935   0.00000  -0.00047  -0.00030  -0.00077   1.06859
   D12       -3.13072   0.00000  -0.00046  -0.00040  -0.00086  -3.13158
   D13        3.13397   0.00000  -0.00049  -0.00029  -0.00078   3.13320
   D14       -1.05427   0.00000  -0.00046  -0.00024  -0.00070  -1.05497
   D15        1.02884   0.00000  -0.00045  -0.00034  -0.00079   1.02805
   D16        1.12182   0.00000  -0.00050  -0.00031  -0.00081   1.12101
   D17       -3.06643   0.00000  -0.00047  -0.00026  -0.00073  -3.06716
   D18       -0.98332   0.00000  -0.00046  -0.00037  -0.00083  -0.98414
   D19       -1.35172   0.00002  -0.00085   0.00072  -0.00013  -1.35185
   D20        1.75123   0.00002  -0.00070   0.00132   0.00062   1.75184
   D21        2.81811   0.00000  -0.00082   0.00061  -0.00022   2.81789
   D22       -0.36213   0.00000  -0.00067   0.00120   0.00053  -0.36160
   D23        0.75576   0.00001  -0.00088   0.00082  -0.00006   0.75570
   D24       -2.42448   0.00001  -0.00073   0.00141   0.00068  -2.42380
   D25        3.11618  -0.00001  -0.00033   0.00055   0.00022   3.11640
   D26        0.01360  -0.00001  -0.00047  -0.00006  -0.00053   0.01306
   D27        2.99674   0.00000   0.00026  -0.00021   0.00005   2.99679
   D28       -0.18614   0.00000   0.00042   0.00043   0.00085  -0.18529
   D29       -1.48628   0.00000   0.00351   0.00081   0.00432  -1.48196
   D30        1.06318   0.00001   0.00050  -0.00044   0.00005   1.06323
   D31       -0.99202   0.00000   0.00005  -0.00014  -0.00008  -0.99210
   D32        1.11580  -0.00001   0.00013  -0.00023  -0.00009   1.11571
   D33       -3.13635   0.00000   0.00011  -0.00022  -0.00010  -3.13645
   D34       -3.08274   0.00000   0.00009  -0.00020  -0.00011  -3.08285
   D35       -0.97492  -0.00001   0.00017  -0.00029  -0.00012  -0.97504
   D36        1.05612   0.00000   0.00015  -0.00028  -0.00013   1.05599
   D37        1.12655   0.00000   0.00012  -0.00019  -0.00007   1.12647
   D38       -3.04882  -0.00001   0.00019  -0.00027  -0.00008  -3.04890
   D39       -1.01778   0.00000   0.00018  -0.00027  -0.00009  -1.01788
   D40        2.33609   0.00001   0.00054   0.00171   0.00225   2.33834
   D41       -0.79983   0.00001   0.00058   0.00145   0.00203  -0.79780
   D42        0.21118   0.00002   0.00050   0.00178   0.00227   0.21345
   D43       -2.92474   0.00002   0.00054   0.00152   0.00205  -2.92269
   D44       -1.80920   0.00002   0.00050   0.00178   0.00227  -1.80692
   D45        1.33807   0.00002   0.00054   0.00152   0.00205   1.34012
   D46       -3.14150   0.00001   0.00001  -0.00037  -0.00036   3.14132
   D47       -0.03918   0.00001  -0.00061  -0.00021  -0.00082  -0.04000
   D48       -0.00486   0.00001  -0.00002  -0.00015  -0.00017  -0.00503
   D49        3.09747   0.00001  -0.00065   0.00002  -0.00063   3.09684
   D50        3.13786  -0.00001  -0.00012   0.00022   0.00011   3.13797
   D51        0.02927   0.00000   0.00029   0.00036   0.00065   0.02992
   D52        0.00062  -0.00001  -0.00008   0.00002  -0.00006   0.00056
   D53       -3.10797   0.00000   0.00033   0.00016   0.00049  -3.10749
   D54        0.00739   0.00000   0.00012   0.00022   0.00034   0.00774
   D55       -2.98399  -0.00002   0.00179   0.00075   0.00254  -2.98146
   D56       -3.09849  -0.00001   0.00069   0.00006   0.00075  -3.09774
   D57        0.19331  -0.00003   0.00235   0.00060   0.00295   0.19625
   D58        0.00405   0.00000   0.00017   0.00012   0.00028   0.00433
   D59       -3.13585   0.00002   0.00024   0.00042   0.00067  -3.13518
   D60        3.11244   0.00000  -0.00025  -0.00002  -0.00027   3.11217
   D61       -0.02745   0.00002  -0.00017   0.00028   0.00011  -0.02734
   D62       -0.00695   0.00000  -0.00018  -0.00020  -0.00038  -0.00733
   D63        2.98579   0.00001  -0.00185  -0.00078  -0.00264   2.98315
   D64        3.13291  -0.00002  -0.00026  -0.00052  -0.00077   3.13213
   D65       -0.15755  -0.00001  -0.00193  -0.00109  -0.00303  -0.16058
   D66        2.02669   0.00001  -0.00550  -0.00146  -0.00696   2.01973
   D67       -0.03135   0.00001  -0.00438  -0.00110  -0.00548  -0.03683
   D68       -2.31215  -0.00001  -0.00503  -0.00191  -0.00694  -2.31909
   D69       -0.93736  -0.00001  -0.00352  -0.00080  -0.00433  -0.94169
   D70       -2.99540  -0.00001  -0.00241  -0.00045  -0.00285  -2.99826
   D71        1.00698  -0.00003  -0.00305  -0.00125  -0.00431   1.00267
   D72       -1.05669   0.00000   0.00009  -0.00031  -0.00021  -1.05691
   D73        3.11935   0.00000   0.00016  -0.00028  -0.00012   3.11923
   D74        1.09046   0.00000   0.00018  -0.00031  -0.00013   1.09033
   D75        1.04737   0.00000   0.00008  -0.00035  -0.00027   1.04710
   D76       -1.05977   0.00000   0.00015  -0.00032  -0.00018  -1.05995
   D77       -3.08866   0.00000   0.00017  -0.00035  -0.00018  -3.08884
   D78        3.13637   0.00000   0.00010  -0.00035  -0.00025   3.13611
   D79        1.02922   0.00000   0.00017  -0.00033  -0.00016   1.02906
   D80       -0.99966  -0.00001   0.00019  -0.00036  -0.00017  -0.99983
   D81       -1.66875   0.00001  -0.00022  -0.00004  -0.00026  -1.66901
   D82        1.37280   0.00000  -0.00002  -0.00021  -0.00023   1.37257
   D83        0.44593   0.00001  -0.00029  -0.00005  -0.00035   0.44558
   D84       -2.79571  -0.00001  -0.00010  -0.00022  -0.00032  -2.79603
   D85        2.47399   0.00002  -0.00032  -0.00001  -0.00034   2.47365
   D86       -0.76765   0.00000  -0.00013  -0.00018  -0.00031  -0.76796
   D87        3.03985  -0.00002   0.00021   0.00001   0.00022   3.04007
   D88       -0.11884   0.00000   0.00011   0.00025   0.00036  -0.11847
   D89       -0.01521   0.00000   0.00004   0.00015   0.00019  -0.01502
   D90        3.10929   0.00001  -0.00006   0.00039   0.00033   3.10962
   D91       -3.05574   0.00001  -0.00015  -0.00003  -0.00019  -3.05593
   D92        0.09997   0.00002  -0.00050   0.00011  -0.00039   0.09958
   D93        0.00899   0.00000   0.00000  -0.00017  -0.00017   0.00882
   D94       -3.11848   0.00001  -0.00035  -0.00002  -0.00037  -3.11885
   D95        0.01604   0.00000  -0.00006  -0.00008  -0.00014   0.01590
   D96       -2.74888   0.00002  -0.00015  -0.00098  -0.00114  -2.75001
   D97       -3.10985  -0.00001   0.00003  -0.00030  -0.00027  -3.11013
   D98        0.40842   0.00000  -0.00007  -0.00120  -0.00127   0.40715
   D99        0.00072   0.00000  -0.00004   0.00013   0.00009   0.00080
   D100       3.12548  -0.00001   0.00000  -0.00016  -0.00016   3.12532
   D101       3.12819   0.00000   0.00031  -0.00002   0.00029   3.12847
   D102      -0.03024  -0.00001   0.00035  -0.00031   0.00004  -0.03020
   D103      -0.01008   0.00000   0.00006  -0.00003   0.00003  -0.01005
   D104       2.76569  -0.00001   0.00031   0.00095   0.00126   2.76695
   D105      -3.13458   0.00001   0.00002   0.00026   0.00028  -3.13430
   D106      -0.35881   0.00000   0.00027   0.00124   0.00151  -0.35730
   D107       1.18977  -0.00002  -0.00050   0.00073   0.00024   1.19001
   D108      -3.11386  -0.00001  -0.00077   0.00045  -0.00031  -3.11417
   D109      -0.68136  -0.00001  -0.00018   0.00122   0.00103  -0.68033
   D110      -1.51552  -0.00001  -0.00068  -0.00034  -0.00102  -1.51653
   D111       0.46403  -0.00001  -0.00095  -0.00062  -0.00157   0.46246
   D112       2.89653   0.00000  -0.00037   0.00015  -0.00022   2.89631
   D113      -0.82145   0.00000  -0.00065  -0.00031  -0.00095  -0.82241
   D114       1.85010  -0.00002  -0.00116  -0.00084  -0.00200   1.84810
   D115       2.93858  -0.00001  -0.00188  -0.00073  -0.00261   2.93597
   D116       0.19766   0.00000  -0.00130  -0.00006  -0.00136   0.19630
   D117       2.89501  -0.00001   0.00108   0.00073   0.00181   2.89683
   D118       1.00385  -0.00002   0.00085   0.00115   0.00199   1.00583
   D119      -1.31458   0.00000   0.00066   0.00087   0.00154  -1.31304
   D120      -0.70792  -0.00003   0.00054   0.00013   0.00068  -0.70724
   D121      -2.59908  -0.00005   0.00031   0.00055   0.00085  -2.59824
   D122       1.36567  -0.00003   0.00012   0.00027   0.00040   1.36607
   D123       3.06638   0.00001  -0.00054   0.00041  -0.00013   3.06625
   D124       1.01974   0.00001  -0.00054   0.00045  -0.00010   1.01964
   D125      -1.10682   0.00000  -0.00057   0.00040  -0.00017  -1.10698
   D126      -1.10620   0.00001  -0.00048   0.00039  -0.00009  -1.10629
   D127       3.13035   0.00001  -0.00049   0.00042  -0.00006   3.13029
   D128       1.00379   0.00000  -0.00051   0.00038  -0.00013   1.00366
   D129       0.97258   0.00000  -0.00050   0.00031  -0.00019   0.97240
   D130      -1.07405   0.00000  -0.00050   0.00034  -0.00016  -1.07421
   D131       3.08257  -0.00001  -0.00052   0.00030  -0.00023   3.08235
   D132      -1.14250   0.00002  -0.00056   0.00030  -0.00026  -1.14275
   D133       3.06852   0.00002  -0.00055   0.00029  -0.00026   3.06826
   D134       0.98087   0.00002  -0.00054   0.00020  -0.00034   0.98053
   D135       0.98942   0.00000  -0.00061   0.00032  -0.00029   0.98913
   D136      -1.08275   0.00000  -0.00060   0.00031  -0.00029  -1.08304
   D137       3.11278   0.00001  -0.00058   0.00021  -0.00037   3.11240
   D138       3.00238   0.00001  -0.00060   0.00034  -0.00027   3.00211
   D139       0.93021   0.00001  -0.00060   0.00033  -0.00027   0.92994
   D140      -1.15744   0.00001  -0.00058   0.00023  -0.00035  -1.15780
   D141       1.23161   0.00003  -0.00005   0.00135   0.00130   1.23291
   D142      -1.84133   0.00003  -0.00011   0.00110   0.00100  -1.84033
   D143      -2.93332   0.00002  -0.00007   0.00125   0.00118  -2.93214
   D144       0.27693   0.00002  -0.00013   0.00101   0.00088   0.27781
   D145      -0.86373   0.00001  -0.00001   0.00121   0.00120  -0.86253
   D146       2.34652   0.00001  -0.00007   0.00097   0.00090   2.34741
   D147      -2.89507  -0.00004   0.00141   0.00266   0.00406  -2.89101
   D148       0.17528  -0.00004   0.00148   0.00290   0.00437   0.17965
   D149       2.83583  -0.00001  -0.00037   0.00053   0.00016   2.83599
   D150      -0.06284   0.00001   0.00030   0.00020   0.00050  -0.06234
   D151      -0.23443  -0.00001  -0.00043   0.00028  -0.00016  -0.23458
   D152      -3.13310   0.00001   0.00024  -0.00005   0.00019  -3.13291
   D153       1.69037  -0.00008  -0.00224  -0.00315  -0.00541   1.68496
   D154      -2.77010  -0.00007  -0.00150  -0.00363  -0.00513  -2.77523
   D155      -0.41818  -0.00008  -0.00201  -0.00337  -0.00538  -0.42356
         Item               Value     Threshold  Converged?
 Maximum Force            0.000092     0.000450     YES
 RMS     Force            0.000020     0.000300     YES
 Maximum Displacement     0.029792     0.001800     NO 
 RMS     Displacement     0.003621     0.001200     NO 
 Predicted change in Energy=-7.292427D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.144958    0.760536    0.980114
      2          6           0       -4.496651    1.510344   -0.325077
      3          6           0       -4.629498    0.591617   -1.575996
      4          6           0       -3.354413   -0.182231   -1.858556
      5          8           0       -2.372756    0.510060   -2.443594
      6          8           0       -3.223317   -1.396304   -1.518447
      7          6           0       -1.288365    5.024538    1.772580
      8          6           0       -0.686297    4.563653    0.425422
      9          6           0       -0.223655    3.135319    0.452722
     10          6           0       -0.396255    2.084326   -0.431829
     11          7           0        0.533968    2.603449    1.508602
     12          6           0        0.794876    1.285940    1.247468
     13          7           0        0.247465    0.941247    0.071489
     14          6           0        6.039694    1.235396    1.189446
     15          6           0        5.964519   -0.205115    0.607921
     16          6           0        4.730039   -0.427559   -0.220934
     17          6           0        3.492818   -0.971098    0.086970
     18          7           0        4.600449    0.026279   -1.543214
     19          6           0        3.330083   -0.233404   -1.984437
     20          7           0        2.627763   -0.833743   -1.010707
     21          1           0       -4.865798   -0.041812    1.182571
     22          1           0       -4.152300    1.448754    1.835392
     23          1           0       -3.147587    0.309947    0.913841
     24          1           0       -5.453670    2.034767   -0.200367
     25          1           0       -3.737327    2.278414   -0.527174
     26          1           0       -5.435976   -0.132598   -1.419631
     27          1           0       -4.868606    1.209185   -2.449243
     28          1           0       -2.122339    4.381185    2.077044
     29          1           0       -1.665519    6.049754    1.688312
     30          1           0       -0.542715    5.025986    2.580170
     31          1           0       -1.432141    4.665691   -0.370226
     32          1           0        0.148859    5.225579    0.152961
     33          1           0       -0.951705    2.056498   -1.356343
     34          1           0        0.812217    3.108066    2.340497
     35          1           0        1.355614    0.638930    1.901501
     36          1           0        6.061378    1.991251    0.394174
     37          1           0        5.175799    1.441704    1.832540
     38          1           0        6.949025    1.353114    1.789732
     39          1           0        5.967885   -0.929014    1.430471
     40          1           0        6.864724   -0.408785    0.011801
     41          1           0        3.178479   -1.453672    0.998481
     42          1           0        5.333507    0.463962   -2.088217
     43          1           0        2.957510    0.025825   -2.962658
     44          8           0       -0.269726   -0.678096   -2.674153
     45          1           0       -0.144807   -1.257358   -3.444964
     46          1           0       -1.412192   -0.064217   -2.630260
     47          6           0       -2.330225   -1.742135    3.198358
     48          1           0       -2.393943   -1.161340    2.273496
     49          1           0       -3.202986   -2.407659    3.242118
     50          1           0       -2.408153   -1.042768    4.039831
     51          6           0       -1.009576   -2.541154    3.286894
     52          1           0       -0.945214   -3.049101    4.257755
     53          1           0       -0.155959   -1.852185    3.229098
     54          6           0       -0.846001   -3.624117    2.176247
     55          1           0       -1.606556   -4.404370    2.301931
     56          1           0        0.141168   -4.091669    2.262096
     57          6           0       -0.967769   -2.984961    0.806533
     58          8           0       -0.015196   -2.215408    0.394407
     59          7           0       -2.090624   -3.174477    0.104264
     60          1           0       -2.363875   -2.575415   -0.701787
     61          1           0       -2.809749   -3.782964    0.477364
     62         30           0        0.553920   -0.847812   -0.934804
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1720082      0.1089384      0.0929452
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2967.0687606565 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19719 LenP2D=   74289.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000117    0.000105    0.000035 Ang=  -0.02 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48721869     A.U. after    9 cycles
            NFock=  9  Conv=0.40D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19719 LenP2D=   74289.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000008146    0.000047545   -0.000046842
      3        6           0.000020132   -0.000017285    0.000027372
      4        6          -0.000072544    0.000032691   -0.000056463
      5        8          -0.000016395    0.000016036   -0.000010336
      6        8           0.000017708   -0.000065217    0.000028174
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000008991    0.000024652    0.000039068
      9        6          -0.000011850   -0.000012210    0.000062851
     10        6          -0.000011644   -0.000041862   -0.000020537
     11        7          -0.000035188   -0.000072916   -0.000014616
     12        6           0.000043133    0.000144735    0.000029765
     13        7           0.000018623    0.000011077   -0.000025451
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000010443   -0.000013232    0.000006000
     16        6          -0.000005760   -0.000014590   -0.000006386
     17        6          -0.000015414   -0.000015310    0.000032084
     18        7          -0.000028669    0.000039957   -0.000032658
     19        6           0.000031382    0.000004644    0.000002305
     20        7           0.000066459   -0.000038440    0.000040783
     21        1          -0.000031862   -0.000023895    0.000007970
     22        1           0.000003958   -0.000007224    0.000003867
     23        1          -0.000002040   -0.000005230   -0.000006738
     24        1          -0.000006461    0.000003007   -0.000001449
     25        1          -0.000002791    0.000001395   -0.000004824
     26        1           0.000009306   -0.000007380   -0.000007423
     27        1          -0.000003423    0.000002230   -0.000007706
     28        1          -0.000017487    0.000007835   -0.000001294
     29        1           0.000003201    0.000003826   -0.000002667
     30        1           0.000003537   -0.000001393    0.000008779
     31        1          -0.000017447   -0.000007680   -0.000005837
     32        1          -0.000011034   -0.000011158   -0.000026565
     33        1           0.000036189    0.000016813   -0.000036502
     34        1           0.000008402   -0.000002986   -0.000006667
     35        1          -0.000007481   -0.000039957    0.000013351
     36        1          -0.000005317   -0.000008566    0.000003215
     37        1          -0.000000230    0.000000624   -0.000001692
     38        1           0.000000600   -0.000010706    0.000008337
     39        1           0.000010046   -0.000004330   -0.000003457
     40        1          -0.000001902    0.000003233   -0.000004884
     41        1          -0.000004165    0.000008640   -0.000000109
     42        1           0.000007659   -0.000029820   -0.000009456
     43        1           0.000002081    0.000007275    0.000000231
     44        8           0.000103170   -0.000032345   -0.000000931
     45        1          -0.000036259    0.000017014   -0.000007882
     46        1          -0.000001784    0.000009658    0.000053215
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000025810   -0.000008477    0.000001570
     49        1          -0.000024904   -0.000020484   -0.000002453
     50        1           0.000001720   -0.000002176    0.000000027
     51        6           0.000007342   -0.000019594    0.000010163
     52        1           0.000006408    0.000000795    0.000010961
     53        1           0.000016374    0.000007392    0.000010794
     54        6          -0.000023474    0.000029533    0.000007552
     55        1          -0.000009399   -0.000014203   -0.000001532
     56        1           0.000007697   -0.000006118   -0.000004968
     57        6           0.000090051    0.000113671   -0.000003578
     58        8          -0.000004675   -0.000221217   -0.000016128
     59        7          -0.000004299    0.000013163    0.000061318
     60        1           0.000002874    0.000043816   -0.000047223
     61        1          -0.000006743   -0.000010145   -0.000002749
     62       30          -0.000145865    0.000138696   -0.000031037
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000221217 RMS     0.000034985

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000118293 RMS     0.000021042
 Search for a local minimum.
 Step number 115 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   88   89   90   91   92
                                                     93   94   95   96   97
                                                     98   99  100  101  103
                                                    104  102  105  106  107
                                                    108  109  110  111  112
                                                    113  114  115
 DE= -9.62D-07 DEPred=-7.29D-07 R= 1.32D+00
 Trust test= 1.32D+00 RLast= 2.11D-02 DXMaxT set to 2.47D-01
 ITU=  0  1  1  1  1  1  1  1  1 -1  0  0 -1  1  1  1  1 -1 -1 -1
 ITU=  0  1  1  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0  0 -1  0  0  0  0  0  0 -1  1  1  1  1  1  1  1  1  1  1
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1  0
 ITU=  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1  1
     Eigenvalues ---    0.00036   0.00043   0.00083   0.00131   0.00194
     Eigenvalues ---    0.00225   0.00243   0.00262   0.00295   0.00308
     Eigenvalues ---    0.00353   0.00420   0.00656   0.00787   0.01106
     Eigenvalues ---    0.01157   0.01404   0.01594   0.01608   0.01819
     Eigenvalues ---    0.02013   0.02123   0.02273   0.02370   0.02388
     Eigenvalues ---    0.02553   0.02665   0.02753   0.02919   0.03091
     Eigenvalues ---    0.03242   0.03345   0.03633   0.03812   0.03874
     Eigenvalues ---    0.04022   0.04095   0.04293   0.04379   0.04554
     Eigenvalues ---    0.04605   0.04707   0.04847   0.04983   0.05137
     Eigenvalues ---    0.05216   0.05285   0.05382   0.05401   0.05464
     Eigenvalues ---    0.05499   0.05516   0.05562   0.05583   0.05607
     Eigenvalues ---    0.05699   0.05743   0.06478   0.07609   0.08392
     Eigenvalues ---    0.08642   0.08742   0.08870   0.09048   0.09378
     Eigenvalues ---    0.09476   0.09665   0.11100   0.11622   0.12353
     Eigenvalues ---    0.12439   0.12582   0.12803   0.12969   0.13067
     Eigenvalues ---    0.13270   0.13745   0.14878   0.14914   0.15301
     Eigenvalues ---    0.15534   0.15753   0.15884   0.15930   0.15948
     Eigenvalues ---    0.15979   0.15992   0.16006   0.16021   0.16056
     Eigenvalues ---    0.16064   0.16084   0.16099   0.16140   0.16228
     Eigenvalues ---    0.16581   0.16608   0.16813   0.17443   0.18621
     Eigenvalues ---    0.19115   0.20380   0.20852   0.21680   0.22427
     Eigenvalues ---    0.22847   0.22977   0.23020   0.23468   0.23777
     Eigenvalues ---    0.24328   0.24745   0.25233   0.25676   0.26759
     Eigenvalues ---    0.27599   0.28236   0.28975   0.29505   0.29692
     Eigenvalues ---    0.29792   0.31031   0.32099   0.32601   0.33124
     Eigenvalues ---    0.34049   0.34468   0.35720   0.36693   0.36846
     Eigenvalues ---    0.36958   0.36981   0.37091   0.37149   0.37192
     Eigenvalues ---    0.37203   0.37211   0.37221   0.37229   0.37235
     Eigenvalues ---    0.37242   0.37246   0.37247   0.37262   0.37270
     Eigenvalues ---    0.37274   0.37288   0.37338   0.37391   0.37505
     Eigenvalues ---    0.37654   0.37745   0.38107   0.38774   0.40436
     Eigenvalues ---    0.42349   0.43718   0.44203   0.47039   0.47354
     Eigenvalues ---    0.47710   0.47753   0.48807   0.49834   0.50156
     Eigenvalues ---    0.51245   0.56807   0.57804   0.59791   0.59909
     Eigenvalues ---    0.60937   0.65680   0.68486   1.431961000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   115  114  113  112  111
 RFO step:  Lambda=-3.01649667D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.54460   -0.10973   -1.33147    0.71320    0.18339
 Iteration  1 RMS(Cart)=  0.00255046 RMS(Int)=  0.00000413
 Iteration  2 RMS(Cart)=  0.00000776 RMS(Int)=  0.00000138
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000138
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438  -0.00004   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105  -0.00001   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734  -0.00004   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383  -0.00003   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00004   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691   0.00003   0.00000   0.00000   0.00000   3.25691
   X14       10.67115   0.00001   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937  -0.00004   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00001   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908  -0.00001   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324  -0.00003   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00001   0.00000   0.00000   0.00000   6.28752
    R1        2.92109   0.00005   0.00003   0.00010   0.00013   2.92122
    R2        2.07385   0.00004  -0.00001   0.00007   0.00006   2.07391
    R3        2.07457   0.00000   0.00002   0.00000   0.00001   2.07458
    R4        2.07196   0.00000   0.00002   0.00000   0.00002   2.07198
    R5        2.94367   0.00001  -0.00001  -0.00002  -0.00003   2.94364
    R6        2.07565   0.00001   0.00002   0.00000   0.00002   2.07568
    R7        2.07642   0.00000  -0.00001   0.00000  -0.00002   2.07640
    R8        2.86873  -0.00003   0.00004  -0.00006  -0.00001   2.86871
    R9        2.06953   0.00000  -0.00001   0.00001   0.00000   2.06952
   R10        2.07106   0.00001   0.00002   0.00002   0.00003   2.07109
   R11        2.52488   0.00003  -0.00009   0.00008  -0.00001   2.52487
   R12        2.39543   0.00007  -0.00001   0.00006   0.00005   2.39548
   R13        2.14409   0.00003  -0.00042   0.00001  -0.00041   2.14368
   R14        6.86780  -0.00001   0.00243  -0.00190   0.00053   6.86833
   R15        2.92128  -0.00004  -0.00004  -0.00009  -0.00013   2.92115
   R16        2.07191   0.00001  -0.00001   0.00003   0.00002   2.07193
   R17        2.07045   0.00000  -0.00006   0.00004  -0.00002   2.07043
   R18        2.07715   0.00001   0.00004  -0.00002   0.00003   2.07718
   R19        2.83769  -0.00002   0.00005  -0.00009  -0.00004   2.83764
   R20        2.06988   0.00001   0.00000   0.00002   0.00003   2.06990
   R21        2.07858  -0.00001   0.00000  -0.00001  -0.00001   2.07857
   R22        2.61630   0.00000  -0.00007   0.00001  -0.00006   2.61624
   R23        2.65354  -0.00001   0.00014  -0.00002   0.00012   2.65366
   R24        2.65527  -0.00004  -0.00008   0.00003  -0.00005   2.65523
   R25        2.03883   0.00002  -0.00004   0.00002  -0.00001   2.03881
   R26        2.58561  -0.00008   0.00000  -0.00013  -0.00013   2.58548
   R27        1.91237  -0.00001  -0.00001   0.00000  -0.00001   1.91236
   R28        2.53632   0.00004   0.00003   0.00003   0.00006   2.53638
   R29        2.03601   0.00003   0.00001   0.00004   0.00005   2.03606
   R30        3.92193  -0.00003  -0.00039  -0.00015  -0.00054   3.92139
   R31        2.93905   0.00002   0.00001   0.00005   0.00006   2.93911
   R32        2.07375  -0.00001   0.00001  -0.00003  -0.00002   2.07373
   R33        2.07220   0.00000   0.00004  -0.00001   0.00003   2.07223
   R34        2.07102   0.00000  -0.00005   0.00002  -0.00003   2.07100
   R35        2.84115  -0.00001   0.00000   0.00000   0.00000   2.84115
   R36        2.07063   0.00000   0.00001   0.00000   0.00002   2.07065
   R37        2.07630   0.00000   0.00000   0.00000   0.00001   2.07631
   R38        2.61913   0.00000   0.00002   0.00002   0.00005   2.61918
   R39        2.65316   0.00002   0.00003   0.00002   0.00006   2.65321
   R40        2.65376  -0.00001  -0.00002  -0.00001  -0.00002   2.65374
   R41        2.03752   0.00000  -0.00001   0.00000  -0.00001   2.03752
   R42        2.58826  -0.00005  -0.00001  -0.00003  -0.00004   2.58823
   R43        1.91411   0.00000   0.00000   0.00000   0.00001   1.91411
   R44        2.53661   0.00002   0.00007  -0.00001   0.00006   2.53667
   R45        2.03786   0.00000   0.00000   0.00000   0.00000   2.03787
   R46        3.92171   0.00004  -0.00006   0.00021   0.00015   3.92186
   R47        1.83732  -0.00001   0.00004   0.00003   0.00007   1.83739
   R48        2.45228   0.00003   0.00071   0.00004   0.00076   2.45304
   R49        3.65091  -0.00002   0.00008  -0.00004   0.00004   3.65094
   R50        2.06729  -0.00001  -0.00002  -0.00002  -0.00004   2.06725
   R51        2.07573   0.00003  -0.00002   0.00002  -0.00001   2.07573
   R52        2.07290   0.00000   0.00001  -0.00002  -0.00001   2.07289
   R53        2.92168   0.00003   0.00005   0.00003   0.00008   2.92176
   R54        2.07416   0.00001  -0.00001   0.00001   0.00000   2.07416
   R55        2.07585   0.00002   0.00001   0.00001   0.00002   2.07586
   R56        2.94767   0.00001   0.00002   0.00001   0.00003   2.94770
   R57        2.07271   0.00002  -0.00002   0.00003   0.00001   2.07272
   R58        2.07050   0.00001  -0.00002  -0.00001  -0.00003   2.07048
   R59        2.86558   0.00002  -0.00011   0.00009  -0.00002   2.86555
   R60        2.44167  -0.00012   0.00018  -0.00009   0.00009   2.44175
   R61        2.52821  -0.00001   0.00007  -0.00005   0.00003   2.52824
   R62        3.76099   0.00003   0.00009   0.00005   0.00014   3.76113
   R63        1.96682   0.00006  -0.00013   0.00007  -0.00006   1.96676
   R64        1.91469   0.00001  -0.00002   0.00003   0.00001   1.91471
    A1        1.94010   0.00000  -0.00003  -0.00003  -0.00006   1.94004
    A2        1.93073   0.00001  -0.00001   0.00007   0.00005   1.93078
    A3        1.93400  -0.00001   0.00002  -0.00002   0.00000   1.93399
    A4        1.88621  -0.00001   0.00001  -0.00002  -0.00001   1.88621
    A5        1.88408   0.00000   0.00004  -0.00002   0.00003   1.88411
    A6        1.88683   0.00000  -0.00003   0.00002  -0.00001   1.88683
    A7        1.99476  -0.00002  -0.00004  -0.00007  -0.00010   1.99466
    A8        1.91130   0.00001  -0.00005   0.00004  -0.00001   1.91129
    A9        1.91467   0.00001   0.00007   0.00002   0.00009   1.91476
   A10        1.87388   0.00001   0.00002   0.00002   0.00004   1.87392
   A11        1.90023   0.00000  -0.00002  -0.00002  -0.00004   1.90018
   A12        1.86424   0.00000   0.00003   0.00000   0.00004   1.86428
   A13        1.95896  -0.00002   0.00009  -0.00006   0.00003   1.95899
   A14        1.91577   0.00002   0.00002   0.00008   0.00010   1.91587
   A15        1.90299   0.00000  -0.00002   0.00002   0.00000   1.90299
   A16        1.88390  -0.00001  -0.00004   0.00000  -0.00004   1.88386
   A17        1.89884   0.00001  -0.00006   0.00002  -0.00004   1.89880
   A18        1.90259   0.00000   0.00001  -0.00007  -0.00006   1.90253
   A19        2.02027  -0.00002  -0.00003  -0.00004  -0.00007   2.02020
   A20        2.12370   0.00002  -0.00004   0.00003   0.00000   2.12369
   A21        2.13857   0.00000   0.00006   0.00002   0.00008   2.13865
   A22        2.01728  -0.00001   0.00031   0.00000   0.00032   2.01760
   A23        1.47943   0.00000  -0.00029   0.00025  -0.00004   1.47939
   A24        1.94260   0.00001   0.00004   0.00002   0.00006   1.94266
   A25        1.92412  -0.00001  -0.00004  -0.00004  -0.00009   1.92403
   A26        1.95677   0.00000   0.00003   0.00001   0.00003   1.95680
   A27        1.88451   0.00000  -0.00001  -0.00004  -0.00005   1.88445
   A28        1.88888   0.00000   0.00005  -0.00001   0.00004   1.88892
   A29        1.86376   0.00000  -0.00006   0.00006   0.00000   1.86376
   A30        1.96897  -0.00002   0.00009  -0.00016  -0.00007   1.96890
   A31        1.91776   0.00000  -0.00008   0.00004  -0.00004   1.91772
   A32        1.90939   0.00002   0.00001   0.00007   0.00009   1.90948
   A33        1.88768   0.00000  -0.00001   0.00003   0.00001   1.88769
   A34        1.92089   0.00000  -0.00003   0.00004   0.00001   1.92089
   A35        1.85565  -0.00001   0.00002  -0.00002   0.00001   1.85566
   A36        2.30775  -0.00003   0.00008   0.00001   0.00009   2.30785
   A37        2.14145   0.00001  -0.00004  -0.00007  -0.00010   2.14134
   A38        1.83397   0.00002  -0.00005   0.00006   0.00001   1.83399
   A39        1.90878  -0.00003   0.00006  -0.00009  -0.00003   1.90875
   A40        2.25395   0.00001   0.00004  -0.00003   0.00001   2.25395
   A41        2.11978   0.00002  -0.00012   0.00014   0.00002   2.11980
   A42        1.90086   0.00000   0.00000  -0.00001  -0.00001   1.90085
   A43        2.18660   0.00000  -0.00009   0.00002  -0.00007   2.18653
   A44        2.19520   0.00000   0.00007   0.00000   0.00007   2.19526
   A45        1.91425  -0.00001  -0.00003   0.00002  -0.00002   1.91424
   A46        2.16717   0.00003   0.00006   0.00011   0.00018   2.16735
   A47        2.20176  -0.00002  -0.00003  -0.00013  -0.00016   2.20160
   A48        1.86688   0.00001   0.00002   0.00002   0.00004   1.86692
   A49        2.20836  -0.00005  -0.00056  -0.00023  -0.00079   2.20757
   A50        2.19690   0.00004   0.00021   0.00022   0.00043   2.19734
   A51        1.94759   0.00000   0.00001  -0.00005  -0.00004   1.94755
   A52        1.93420   0.00000  -0.00007   0.00002  -0.00005   1.93415
   A53        1.92239  -0.00001  -0.00004  -0.00003  -0.00007   1.92231
   A54        1.88703   0.00000  -0.00002   0.00003   0.00001   1.88704
   A55        1.88238   0.00001   0.00008   0.00007   0.00015   1.88253
   A56        1.88835   0.00000   0.00004  -0.00003   0.00001   1.88836
   A57        1.96368  -0.00003   0.00007  -0.00015  -0.00008   1.96360
   A58        1.90823   0.00001  -0.00008   0.00005  -0.00002   1.90821
   A59        1.91235   0.00001   0.00001   0.00000   0.00001   1.91236
   A60        1.89507   0.00001  -0.00003   0.00016   0.00013   1.89520
   A61        1.92431   0.00001   0.00000  -0.00002  -0.00002   1.92429
   A62        1.85699  -0.00001   0.00003  -0.00004  -0.00001   1.85698
   A63        2.30299  -0.00001  -0.00003   0.00001  -0.00002   2.30297
   A64        2.14978  -0.00001  -0.00001  -0.00007  -0.00008   2.14970
   A65        1.82720   0.00002   0.00001   0.00003   0.00004   1.82724
   A66        1.91546  -0.00003   0.00000  -0.00007  -0.00006   1.91540
   A67        2.24411   0.00002   0.00000   0.00008   0.00007   2.24418
   A68        2.12350   0.00001   0.00000  -0.00001  -0.00001   2.12349
   A69        1.90468  -0.00001  -0.00002   0.00000  -0.00003   1.90466
   A70        2.18907   0.00001   0.00001  -0.00002  -0.00001   2.18905
   A71        2.18935   0.00000   0.00001   0.00002   0.00003   2.18938
   A72        1.91389   0.00000   0.00002  -0.00002   0.00000   1.91388
   A73        2.17376   0.00000   0.00001   0.00001   0.00002   2.17378
   A74        2.19540   0.00000  -0.00003   0.00002  -0.00001   2.19538
   A75        1.86342   0.00002  -0.00001   0.00006   0.00005   1.86346
   A76        2.19731  -0.00001   0.00060  -0.00009   0.00051   2.19781
   A77        2.15606  -0.00001  -0.00022   0.00012  -0.00010   2.15596
   A78        2.00619  -0.00001   0.00009  -0.00023  -0.00014   2.00606
   A79        2.22263   0.00002  -0.00061  -0.00002  -0.00063   2.22199
   A80        1.96756  -0.00002   0.00037   0.00019   0.00055   1.96811
   A81        1.03989   0.00004  -0.00135   0.00088  -0.00047   1.03941
   A82        3.00249   0.00005  -0.00073   0.00006  -0.00068   3.00182
   A83        1.88501  -0.00001   0.00000   0.00001   0.00001   1.88502
   A84        1.88169   0.00000   0.00005  -0.00001   0.00004   1.88173
   A85        1.95254   0.00003   0.00008   0.00007   0.00015   1.95269
   A86        1.87474   0.00000  -0.00004  -0.00002  -0.00006   1.87468
   A87        1.94260  -0.00001  -0.00004  -0.00009  -0.00013   1.94247
   A88        1.92437  -0.00001  -0.00004   0.00004   0.00000   1.92436
   A89        1.91761   0.00000  -0.00004  -0.00008  -0.00012   1.91750
   A90        1.91413   0.00002  -0.00001   0.00018   0.00017   1.91430
   A91        1.99063  -0.00003   0.00008  -0.00012  -0.00004   1.99058
   A92        1.86630  -0.00001  -0.00003  -0.00006  -0.00009   1.86621
   A93        1.87797   0.00001  -0.00005   0.00004   0.00000   1.87796
   A94        1.89283   0.00001   0.00004   0.00003   0.00007   1.89290
   A95        1.91727  -0.00002  -0.00003  -0.00007  -0.00011   1.91716
   A96        1.91236   0.00001   0.00000   0.00007   0.00007   1.91243
   A97        1.91994   0.00004   0.00007  -0.00001   0.00006   1.92000
   A98        1.88831   0.00000   0.00003   0.00000   0.00003   1.88834
   A99        1.92587   0.00000   0.00001   0.00003   0.00004   1.92591
   A100       1.89968  -0.00003  -0.00008  -0.00002  -0.00010   1.89959
   A101       2.07139   0.00004  -0.00003   0.00015   0.00012   2.07151
   A102       2.07354   0.00001   0.00000  -0.00014  -0.00014   2.07340
   A103       2.13613  -0.00006   0.00003   0.00001   0.00004   2.13617
   A104       2.55551  -0.00010  -0.00061  -0.00015  -0.00075   2.55475
   A105       2.14758  -0.00002  -0.00006   0.00008   0.00002   2.14761
   A106       2.07997   0.00002   0.00007   0.00002   0.00009   2.08007
   A107       2.03142   0.00001  -0.00004   0.00003  -0.00002   2.03141
   A108       1.73093   0.00001   0.00096  -0.00022   0.00074   1.73167
   A109       1.87323   0.00000  -0.00044   0.00013  -0.00032   1.87291
   A110       1.79907   0.00001  -0.00072   0.00083   0.00011   1.79918
   A111       1.97415   0.00001  -0.00129   0.00047  -0.00082   1.97333
   A112       1.89109  -0.00003  -0.00014  -0.00054  -0.00067   1.89041
   A113       2.14092   0.00000   0.00157  -0.00052   0.00105   2.14197
    D1       -0.95991  -0.00001   0.00062  -0.00019   0.00043  -0.95948
    D2        1.14294   0.00000   0.00058  -0.00018   0.00040   1.14335
    D3       -3.09951   0.00000   0.00063  -0.00013   0.00049  -3.09902
    D4       -3.05555  -0.00001   0.00064  -0.00019   0.00045  -3.05510
    D5       -0.95269   0.00000   0.00059  -0.00017   0.00042  -0.95228
    D6        1.08804   0.00000   0.00064  -0.00013   0.00051   1.08855
    D7        1.13522  -0.00001   0.00067  -0.00025   0.00042   1.13565
    D8       -3.04511  -0.00001   0.00063  -0.00023   0.00040  -3.04471
    D9       -1.00437   0.00000   0.00068  -0.00019   0.00048  -1.00389
   D10       -1.02643   0.00000  -0.00075   0.00027  -0.00048  -1.02691
   D11        1.06859   0.00000  -0.00073   0.00029  -0.00044   1.06815
   D12       -3.13158   0.00001  -0.00072   0.00027  -0.00045  -3.13203
   D13        3.13320   0.00000  -0.00067   0.00024  -0.00043   3.13277
   D14       -1.05497   0.00000  -0.00065   0.00026  -0.00039  -1.05536
   D15        1.02805   0.00000  -0.00064   0.00024  -0.00040   1.02765
   D16        1.12101   0.00000  -0.00070   0.00023  -0.00047   1.12054
   D17       -3.06716   0.00000  -0.00068   0.00025  -0.00043  -3.06759
   D18       -0.98414   0.00000  -0.00067   0.00024  -0.00044  -0.98458
   D19       -1.35185   0.00003  -0.00032   0.00037   0.00005  -1.35180
   D20        1.75184   0.00001  -0.00039   0.00061   0.00023   1.75207
   D21        2.81789   0.00001  -0.00037   0.00031  -0.00007   2.81782
   D22       -0.36160  -0.00001  -0.00044   0.00055   0.00011  -0.36150
   D23        0.75570   0.00002  -0.00033   0.00037   0.00004   0.75574
   D24       -2.42380   0.00000  -0.00040   0.00061   0.00022  -2.42358
   D25        3.11640  -0.00003   0.00000   0.00034   0.00034   3.11674
   D26        0.01306  -0.00001   0.00006   0.00010   0.00016   0.01323
   D27        2.99679   0.00000   0.00038  -0.00043  -0.00004   2.99675
   D28       -0.18529  -0.00002   0.00031  -0.00017   0.00014  -0.18514
   D29       -1.48196  -0.00001   0.00471   0.00195   0.00666  -1.47530
   D30        1.06323   0.00002   0.00083  -0.00049   0.00034   1.06357
   D31       -0.99210  -0.00001   0.00022  -0.00050  -0.00028  -0.99238
   D32        1.11571  -0.00001   0.00020  -0.00054  -0.00034   1.11538
   D33       -3.13645  -0.00001   0.00019  -0.00049  -0.00030  -3.13675
   D34       -3.08285   0.00000   0.00024  -0.00044  -0.00019  -3.08304
   D35       -0.97504  -0.00001   0.00023  -0.00048  -0.00025  -0.97529
   D36        1.05599   0.00000   0.00022  -0.00043  -0.00022   1.05577
   D37        1.12647   0.00000   0.00033  -0.00049  -0.00016   1.12632
   D38       -3.04890   0.00000   0.00031  -0.00053  -0.00021  -3.04912
   D39       -1.01788   0.00000   0.00030  -0.00048  -0.00018  -1.01806
   D40        2.33834   0.00001   0.00190  -0.00165   0.00025   2.33860
   D41       -0.79780   0.00000   0.00177  -0.00147   0.00030  -0.79750
   D42        0.21345   0.00001   0.00196  -0.00162   0.00034   0.21379
   D43       -2.92269   0.00001   0.00183  -0.00144   0.00038  -2.92231
   D44       -1.80692   0.00002   0.00195  -0.00163   0.00032  -1.80660
   D45        1.34012   0.00001   0.00182  -0.00146   0.00037   1.34049
   D46        3.14132   0.00001  -0.00003   0.00025   0.00022   3.14154
   D47       -0.04000   0.00001  -0.00074   0.00087   0.00013  -0.03987
   D48       -0.00503   0.00001   0.00008   0.00010   0.00019  -0.00484
   D49        3.09684   0.00002  -0.00063   0.00072   0.00010   3.09694
   D50        3.13797   0.00000  -0.00006  -0.00007  -0.00013   3.13784
   D51        0.02992   0.00000   0.00058  -0.00029   0.00029   0.03021
   D52        0.00056   0.00000  -0.00016   0.00006  -0.00009   0.00047
   D53       -3.10749  -0.00001   0.00048  -0.00016   0.00032  -3.10717
   D54        0.00774  -0.00002   0.00002  -0.00024  -0.00021   0.00752
   D55       -2.98146  -0.00004   0.00224  -0.00033   0.00191  -2.97954
   D56       -3.09774  -0.00002   0.00066  -0.00079  -0.00013  -3.09787
   D57        0.19625  -0.00004   0.00288  -0.00088   0.00200   0.19825
   D58        0.00433  -0.00001   0.00018  -0.00022  -0.00004   0.00429
   D59       -3.13518   0.00001   0.00063   0.00008   0.00071  -3.13448
   D60        3.11217  -0.00001  -0.00046   0.00000  -0.00046   3.11171
   D61       -0.02734   0.00002  -0.00002   0.00030   0.00029  -0.02706
   D62       -0.00733   0.00002  -0.00012   0.00028   0.00015  -0.00717
   D63        2.98315   0.00002  -0.00240   0.00031  -0.00210   2.98105
   D64        3.13213   0.00000  -0.00058  -0.00003  -0.00061   3.13152
   D65       -0.16058   0.00000  -0.00286   0.00001  -0.00286  -0.16343
   D66        2.01973   0.00001  -0.00654   0.00181  -0.00473   2.01500
   D67       -0.03683  -0.00001  -0.00539   0.00135  -0.00404  -0.04087
   D68       -2.31909  -0.00001  -0.00657   0.00139  -0.00518  -2.32427
   D69       -0.94169   0.00000  -0.00389   0.00173  -0.00215  -0.94384
   D70       -2.99826  -0.00002  -0.00273   0.00127  -0.00146  -2.99972
   D71        1.00267  -0.00003  -0.00392   0.00132  -0.00260   1.00007
   D72       -1.05691   0.00000   0.00010   0.00023   0.00033  -1.05658
   D73        3.11923   0.00000   0.00015   0.00009   0.00024   3.11946
   D74        1.09033   0.00000   0.00015   0.00011   0.00026   1.09059
   D75        1.04710   0.00000   0.00003   0.00025   0.00029   1.04739
   D76       -1.05995   0.00000   0.00008   0.00011   0.00019  -1.05976
   D77       -3.08884   0.00000   0.00009   0.00013   0.00022  -3.08863
   D78        3.13611   0.00000   0.00001   0.00020   0.00022   3.13633
   D79        1.02906   0.00000   0.00006   0.00006   0.00013   1.02919
   D80       -0.99983  -0.00001   0.00007   0.00008   0.00015  -0.99968
   D81       -1.66901   0.00001   0.00063   0.00254   0.00317  -1.66584
   D82        1.37257   0.00000   0.00028   0.00211   0.00239   1.37495
   D83        0.44558   0.00001   0.00056   0.00262   0.00318   0.44876
   D84       -2.79603   0.00000   0.00020   0.00219   0.00239  -2.79363
   D85        2.47365   0.00001   0.00057   0.00266   0.00323   2.47687
   D86       -0.76796   0.00000   0.00022   0.00222   0.00244  -0.76552
   D87        3.04007  -0.00001  -0.00027  -0.00034  -0.00060   3.03946
   D88       -0.11847   0.00000  -0.00012  -0.00032  -0.00044  -0.11891
   D89       -0.01502  -0.00001   0.00004   0.00004   0.00008  -0.01494
   D90        3.10962   0.00001   0.00019   0.00006   0.00025   3.10987
   D91       -3.05593   0.00001   0.00019   0.00036   0.00055  -3.05538
   D92        0.09958   0.00002   0.00005   0.00095   0.00100   0.10058
   D93        0.00882   0.00001  -0.00008   0.00002  -0.00006   0.00877
   D94       -3.11885   0.00001  -0.00022   0.00061   0.00039  -3.11846
   D95        0.01590   0.00000   0.00002  -0.00009  -0.00008   0.01582
   D96       -2.75001   0.00001  -0.00089  -0.00037  -0.00126  -2.75128
   D97       -3.11013  -0.00001  -0.00012  -0.00011  -0.00023  -3.11036
   D98        0.40715   0.00000  -0.00102  -0.00039  -0.00141   0.40573
   D99        0.00080  -0.00001   0.00009  -0.00008   0.00001   0.00082
   D100       3.12532   0.00000  -0.00016   0.00000  -0.00016   3.12516
   D101       3.12847  -0.00001   0.00023  -0.00067  -0.00044   3.12804
   D102      -0.03020  -0.00001  -0.00002  -0.00059  -0.00061  -0.03080
   D103      -0.01005   0.00000  -0.00007   0.00011   0.00004  -0.01001
   D104       2.76695   0.00000   0.00103   0.00032   0.00135   2.76830
   D105      -3.13430   0.00000   0.00019   0.00002   0.00021  -3.13409
   D106      -0.35730   0.00000   0.00129   0.00023   0.00152  -0.35578
   D107       1.19001  -0.00001  -0.00026  -0.00033  -0.00059   1.18942
   D108      -3.11417   0.00000  -0.00072  -0.00014  -0.00086  -3.11503
   D109      -0.68033  -0.00002   0.00017  -0.00100  -0.00083  -0.68116
   D110      -1.51653  -0.00001  -0.00140  -0.00063  -0.00202  -1.51855
   D111       0.46246   0.00000  -0.00185  -0.00044  -0.00229   0.46018
   D112       2.89631  -0.00002  -0.00096  -0.00129  -0.00226   2.89405
   D113      -0.82241   0.00001  -0.00098   0.00016  -0.00081  -0.82322
   D114       1.84810  -0.00001  -0.00123   0.00003  -0.00120   1.84690
   D115       2.93597  -0.00001  -0.00256  -0.00315  -0.00572   2.93025
   D116       0.19630   0.00000  -0.00208  -0.00300  -0.00509   0.19121
   D117       2.89683  -0.00001   0.00082   0.00018   0.00100   2.89782
   D118       1.00583  -0.00003   0.00052   0.00015   0.00068   1.00651
   D119      -1.31304   0.00000   0.00054   0.00107   0.00161  -1.31143
   D120      -0.70724  -0.00003   0.00051  -0.00004   0.00047  -0.70677
   D121      -2.59824  -0.00005   0.00022  -0.00007   0.00015  -2.59808
   D122       1.36607  -0.00002   0.00023   0.00085   0.00108   1.36715
   D123       3.06625   0.00001   0.00014   0.00059   0.00073   3.06698
   D124       1.01964   0.00001   0.00020   0.00060   0.00080   1.02044
   D125      -1.10698   0.00001   0.00011   0.00050   0.00061  -1.10637
   D126      -1.10629   0.00000   0.00016   0.00059   0.00075  -1.10554
   D127       3.13029   0.00001   0.00022   0.00060   0.00082   3.13111
   D128       1.00366   0.00000   0.00013   0.00050   0.00063   1.00429
   D129       0.97240   0.00000   0.00006   0.00053   0.00058   0.97298
   D130      -1.07421   0.00000   0.00012   0.00054   0.00066  -1.07356
   D131       3.08235  -0.00001   0.00002   0.00044   0.00047   3.08281
   D132      -1.14275   0.00001   0.00040   0.00068   0.00109  -1.14166
   D133       3.06826   0.00002   0.00039   0.00068   0.00108   3.06934
   D134       0.98053   0.00002   0.00045   0.00066   0.00111   0.98164
   D135       0.98913   0.00000   0.00037   0.00054   0.00091   0.99004
   D136      -1.08304   0.00000   0.00036   0.00054   0.00090  -1.08214
   D137       3.11240   0.00001   0.00041   0.00052   0.00093   3.11334
   D138       3.00211   0.00000   0.00034   0.00050   0.00084   3.00296
   D139       0.92994   0.00000   0.00033   0.00050   0.00083   0.93077
   D140      -1.15780   0.00001   0.00038   0.00048   0.00086  -1.15693
   D141       1.23291   0.00002   0.00072   0.00161   0.00234   1.23524
   D142      -1.84033   0.00002   0.00070   0.00131   0.00201  -1.83832
   D143      -2.93214   0.00001   0.00074   0.00153   0.00227  -2.92987
   D144       0.27781   0.00002   0.00071   0.00123   0.00194   0.27975
   D145      -0.86253   0.00000   0.00073   0.00154   0.00227  -0.86026
   D146       2.34741   0.00001   0.00070   0.00124   0.00194   2.34936
   D147      -2.89101  -0.00004   0.00388   0.00207   0.00595  -2.88506
   D148       0.17965  -0.00005   0.00391   0.00237   0.00628   0.18593
   D149       2.83599   0.00000  -0.00008   0.00061   0.00052   2.83652
   D150      -0.06234  -0.00001   0.00009  -0.00006   0.00003  -0.06230
   D151      -0.23458   0.00000  -0.00011   0.00029   0.00019  -0.23440
   D152      -3.13291   0.00000   0.00007  -0.00037  -0.00030  -3.13322
   D153       1.68496  -0.00007  -0.00494  -0.00216  -0.00709   1.67787
   D154      -2.77523  -0.00006  -0.00421  -0.00224  -0.00645  -2.78168
   D155      -0.42356  -0.00008  -0.00473  -0.00272  -0.00744  -0.43100
         Item               Value     Threshold  Converged?
 Maximum Force            0.000119     0.000450     YES
 RMS     Force            0.000021     0.000300     YES
 Maximum Displacement     0.016719     0.001800     NO 
 RMS     Displacement     0.002553     0.001200     NO 
 Predicted change in Energy=-7.986205D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.145679    0.759897    0.978773
      2          6           0       -4.497198    1.509426   -0.326705
      3          6           0       -4.628940    0.590397   -1.577497
      4          6           0       -3.353097   -0.182301   -1.859743
      5          8           0       -2.372024    0.510905   -2.444660
      6          8           0       -3.221021   -1.396298   -1.519654
      7          6           0       -1.289723    5.024253    1.771626
      8          6           0       -0.684504    4.563178    0.426027
      9          6           0       -0.223975    3.134199    0.454062
     10          6           0       -0.395247    2.083828   -0.431434
     11          7           0        0.529607    2.600839    1.512166
     12          6           0        0.789387    1.283104    1.251393
     13          7           0        0.245080    0.939624    0.073582
     14          6           0        6.038867    1.235760    1.190945
     15          6           0        5.965615   -0.203821    0.606797
     16          6           0        4.730868   -0.426624   -0.221565
     17          6           0        3.493615   -0.969721    0.087094
     18          7           0        4.600750    0.027142   -1.543849
     19          6           0        3.330099   -0.232214   -1.984376
     20          7           0        2.628097   -0.832255   -1.010190
     21          1           0       -4.865978   -0.043112    1.180696
     22          1           0       -4.154216    1.448058    1.834093
     23          1           0       -3.147850    0.310203    0.913155
     24          1           0       -5.454584    2.033320   -0.202476
     25          1           0       -3.738218    2.277868   -0.528638
     26          1           0       -5.434765   -0.134576   -1.421291
     27          1           0       -4.868444    1.207624   -2.450899
     28          1           0       -2.125652    4.382124    2.073334
     29          1           0       -1.664995    6.050097    1.686737
     30          1           0       -0.546420    5.024141    2.581398
     31          1           0       -1.428002    4.666593   -0.371656
     32          1           0        0.152339    5.224023    0.156160
     33          1           0       -0.947747    2.057164   -1.357739
     34          1           0        0.805672    3.104721    2.345229
     35          1           0        1.346594    0.634718    1.907128
     36          1           0        6.058414    1.993098    0.397041
     37          1           0        5.175215    1.439324    1.835267
     38          1           0        6.948554    1.353837    1.790591
     39          1           0        5.970844   -0.929224    1.428022
     40          1           0        6.865688   -0.404911    0.009593
     41          1           0        3.179490   -1.451914    0.998875
     42          1           0        5.333782    0.464225   -2.089374
     43          1           0        2.957031    0.027144   -2.962377
     44          8           0       -0.267889   -0.675691   -2.674519
     45          1           0       -0.141961   -1.254431   -3.445607
     46          1           0       -1.411020   -0.062138   -2.631545
     47          6           0       -2.331334   -1.742379    3.197780
     48          1           0       -2.396399   -1.162723    2.272324
     49          1           0       -3.203298   -2.408849    3.242952
     50          1           0       -2.409486   -1.042183    4.038535
     51          6           0       -1.009777   -2.539966    3.286415
     52          1           0       -0.944715   -3.047227    4.257587
     53          1           0       -0.156780   -1.850262    3.228063
     54          6           0       -0.845499   -3.623514    2.176420
     55          1           0       -1.605952   -4.403836    2.302339
     56          1           0        0.141732   -4.090801    2.262836
     57          6           0       -0.966857   -2.985234    0.806276
     58          8           0       -0.013123   -2.217744    0.392841
     59          7           0       -2.090396   -3.173624    0.104773
     60          1           0       -2.362965   -2.575126   -0.701887
     61          1           0       -2.810312   -3.780670    0.478714
     62         30           0        0.554172   -0.847578   -0.934612
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1720284      0.1089322      0.0929632
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2967.1405416256 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19721 LenP2D=   74292.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000090    0.000119   -0.000089 Ang=  -0.02 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48721938     A.U. after    8 cycles
            NFock=  8  Conv=0.83D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19721 LenP2D=   74292.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001578    0.000027366   -0.000020763
      3        6           0.000018601   -0.000006704    0.000008460
      4        6          -0.000058598   -0.000008564   -0.000062788
      5        8          -0.000012024    0.000037093   -0.000048631
      6        8           0.000020993   -0.000009316    0.000004350
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000004655    0.000009271    0.000005056
      9        6           0.000018001   -0.000001781    0.000101487
     10        6          -0.000018051   -0.000042332   -0.000010372
     11        7          -0.000072719   -0.000031227   -0.000041407
     12        6           0.000008968    0.000056348    0.000013632
     13        7           0.000064933    0.000028862   -0.000017958
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000006494   -0.000019501    0.000011082
     16        6          -0.000015848    0.000013114   -0.000002718
     17        6          -0.000000385   -0.000002137   -0.000003722
     18        7          -0.000025842    0.000015631   -0.000000860
     19        6           0.000003666   -0.000000511    0.000014639
     20        7           0.000058458   -0.000023920    0.000008714
     21        1          -0.000019082   -0.000010777    0.000006913
     22        1           0.000003765   -0.000006781   -0.000001656
     23        1          -0.000007306   -0.000003513   -0.000008129
     24        1           0.000000866   -0.000003358   -0.000000862
     25        1          -0.000001367    0.000003976    0.000003170
     26        1           0.000004430   -0.000004229    0.000000490
     27        1           0.000001338   -0.000001570    0.000001825
     28        1          -0.000008955    0.000006873   -0.000000651
     29        1          -0.000000241    0.000013407    0.000004958
     30        1          -0.000004436   -0.000001479    0.000002849
     31        1          -0.000009887   -0.000009280   -0.000002718
     32        1          -0.000009092   -0.000005487   -0.000022321
     33        1           0.000029347    0.000020597   -0.000021618
     34        1           0.000015425   -0.000003393   -0.000004847
     35        1           0.000006489   -0.000014762    0.000001940
     36        1           0.000000426   -0.000007675    0.000004804
     37        1           0.000009390   -0.000001308   -0.000008144
     38        1           0.000010343    0.000000003    0.000013279
     39        1           0.000008478   -0.000001455   -0.000006211
     40        1          -0.000004880    0.000004888   -0.000002395
     41        1           0.000002936    0.000005874   -0.000001230
     42        1           0.000002084   -0.000018697   -0.000003211
     43        1           0.000003171   -0.000003277    0.000000730
     44        8           0.000104220   -0.000038217   -0.000060814
     45        1          -0.000046446    0.000033701    0.000009005
     46        1          -0.000013839   -0.000040539    0.000136435
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000019395   -0.000003141   -0.000005495
     49        1          -0.000027417   -0.000022783   -0.000007889
     50        1           0.000001043    0.000002938    0.000003508
     51        6          -0.000016184   -0.000024881    0.000004256
     52        1           0.000007786   -0.000001587    0.000010808
     53        1           0.000015619    0.000012417    0.000004408
     54        6          -0.000013569    0.000033897    0.000017351
     55        1          -0.000007060   -0.000012562   -0.000004473
     56        1           0.000008339   -0.000006060   -0.000000383
     57        6           0.000102390    0.000079098   -0.000035115
     58        8          -0.000080246   -0.000187480    0.000017789
     59        7           0.000026922    0.000006352    0.000072189
     60        1          -0.000006161    0.000050412   -0.000052052
     61        1           0.000005056   -0.000007394    0.000001362
     62       30          -0.000117087    0.000082964   -0.000033938
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000187480 RMS     0.000032207

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000153514 RMS     0.000017406
 Search for a local minimum.
 Step number 116 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   88   89   90   91   92
                                                     93   94   95   96   97
                                                     98   99  100  101  103
                                                    104  102  105  106  107
                                                    108  109  110  111  112
                                                    113  114  115  116
 DE= -6.88D-07 DEPred=-7.99D-07 R= 8.62D-01
 Trust test= 8.62D-01 RLast= 2.37D-02 DXMaxT set to 2.47D-01
 ITU=  0  0  1  1  1  1  1  1  1  1 -1  0  0 -1  1  1  1  1 -1 -1
 ITU= -1  0  1  1  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0  0 -1  0  0  0  0  0  0 -1  1  1  1  1  1  1  1  1  1
 ITU=  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1  1
 ITU=  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  1
     Eigenvalues ---    0.00028   0.00046   0.00097   0.00111   0.00192
     Eigenvalues ---    0.00226   0.00236   0.00262   0.00293   0.00308
     Eigenvalues ---    0.00355   0.00409   0.00629   0.00753   0.01106
     Eigenvalues ---    0.01183   0.01263   0.01569   0.01634   0.01801
     Eigenvalues ---    0.02059   0.02126   0.02265   0.02365   0.02397
     Eigenvalues ---    0.02484   0.02665   0.02769   0.02907   0.03076
     Eigenvalues ---    0.03190   0.03349   0.03623   0.03818   0.03905
     Eigenvalues ---    0.04020   0.04106   0.04304   0.04378   0.04541
     Eigenvalues ---    0.04596   0.04689   0.04763   0.04961   0.05106
     Eigenvalues ---    0.05217   0.05277   0.05384   0.05401   0.05465
     Eigenvalues ---    0.05492   0.05506   0.05557   0.05577   0.05606
     Eigenvalues ---    0.05668   0.05766   0.06500   0.07505   0.08426
     Eigenvalues ---    0.08639   0.08785   0.08872   0.09028   0.09361
     Eigenvalues ---    0.09474   0.09662   0.11160   0.11637   0.12317
     Eigenvalues ---    0.12437   0.12540   0.12709   0.12948   0.13097
     Eigenvalues ---    0.13330   0.13607   0.14733   0.14907   0.15257
     Eigenvalues ---    0.15546   0.15753   0.15851   0.15916   0.15950
     Eigenvalues ---    0.15990   0.15991   0.16010   0.16018   0.16054
     Eigenvalues ---    0.16057   0.16083   0.16097   0.16144   0.16211
     Eigenvalues ---    0.16586   0.16593   0.16794   0.17474   0.18565
     Eigenvalues ---    0.19199   0.20399   0.20860   0.21726   0.22392
     Eigenvalues ---    0.22851   0.22960   0.23065   0.23357   0.23827
     Eigenvalues ---    0.24308   0.24723   0.25185   0.25647   0.26624
     Eigenvalues ---    0.27590   0.28187   0.28999   0.29352   0.29698
     Eigenvalues ---    0.29817   0.30826   0.31946   0.32632   0.32956
     Eigenvalues ---    0.33946   0.34527   0.35700   0.36682   0.36823
     Eigenvalues ---    0.36958   0.36970   0.37080   0.37154   0.37191
     Eigenvalues ---    0.37206   0.37206   0.37220   0.37229   0.37231
     Eigenvalues ---    0.37240   0.37246   0.37248   0.37262   0.37274
     Eigenvalues ---    0.37277   0.37292   0.37338   0.37391   0.37456
     Eigenvalues ---    0.37630   0.37747   0.38179   0.38751   0.40123
     Eigenvalues ---    0.42351   0.43702   0.44429   0.47090   0.47364
     Eigenvalues ---    0.47708   0.47757   0.48795   0.49850   0.50194
     Eigenvalues ---    0.51125   0.56558   0.57752   0.59887   0.60217
     Eigenvalues ---    0.60962   0.65478   0.70173   1.419011000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   116  115  114  113  112
 RFO step:  Lambda=-2.05213008D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.37607    0.01104   -0.42771   -0.68381    0.72441
 Iteration  1 RMS(Cart)=  0.00287894 RMS(Int)=  0.00000384
 Iteration  2 RMS(Cart)=  0.00000746 RMS(Int)=  0.00000089
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000089
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438  -0.00003   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105  -0.00001   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734  -0.00003   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383  -0.00002   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00002   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691   0.00001   0.00000   0.00000   0.00000   3.25691
   X14       10.67115   0.00002   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937  -0.00003   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00001   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908  -0.00003   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324  -0.00003   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00000   0.00000   0.00000   0.00000   6.28752
    R1        2.92122   0.00003   0.00016  -0.00003   0.00012   2.92134
    R2        2.07391   0.00002   0.00004  -0.00003   0.00002   2.07392
    R3        2.07458  -0.00001  -0.00001  -0.00001  -0.00003   2.07455
    R4        2.07198  -0.00001   0.00002  -0.00001   0.00001   2.07199
    R5        2.94364   0.00002   0.00002  -0.00001   0.00001   2.94365
    R6        2.07568   0.00000   0.00002  -0.00001   0.00001   2.07568
    R7        2.07640   0.00000   0.00000  -0.00001  -0.00001   2.07639
    R8        2.86871  -0.00002  -0.00005   0.00001  -0.00003   2.86868
    R9        2.06952   0.00000  -0.00002   0.00001  -0.00001   2.06951
   R10        2.07109   0.00000   0.00001   0.00001   0.00003   2.07112
   R11        2.52487   0.00001   0.00001  -0.00006  -0.00005   2.52482
   R12        2.39548   0.00002   0.00004  -0.00002   0.00002   2.39550
   R13        2.14368   0.00003  -0.00036   0.00021  -0.00016   2.14353
   R14        6.86833  -0.00001  -0.00025  -0.00034  -0.00060   6.86773
   R15        2.92115  -0.00001  -0.00015  -0.00002  -0.00017   2.92098
   R16        2.07193   0.00000   0.00002   0.00000   0.00002   2.07196
   R17        2.07043   0.00001  -0.00008   0.00004  -0.00004   2.07038
   R18        2.07718   0.00000   0.00007   0.00000   0.00006   2.07724
   R19        2.83764   0.00000   0.00004   0.00005   0.00009   2.83774
   R20        2.06990   0.00001   0.00003   0.00002   0.00004   2.06994
   R21        2.07857  -0.00001  -0.00002   0.00000  -0.00002   2.07855
   R22        2.61624   0.00001  -0.00003   0.00001  -0.00002   2.61622
   R23        2.65366  -0.00005   0.00005  -0.00006   0.00000   2.65366
   R24        2.65523  -0.00002  -0.00007  -0.00004  -0.00011   2.65511
   R25        2.03881   0.00001   0.00000  -0.00005  -0.00005   2.03876
   R26        2.58548  -0.00003  -0.00001  -0.00001  -0.00002   2.58546
   R27        1.91236   0.00000  -0.00001   0.00000  -0.00001   1.91235
   R28        2.53638   0.00001   0.00006  -0.00001   0.00005   2.53643
   R29        2.03606   0.00001   0.00004  -0.00001   0.00003   2.03609
   R30        3.92139  -0.00001  -0.00017  -0.00018  -0.00035   3.92104
   R31        2.93911   0.00001   0.00002   0.00002   0.00003   2.93915
   R32        2.07373  -0.00001   0.00001  -0.00002  -0.00001   2.07372
   R33        2.07223  -0.00001   0.00005  -0.00003   0.00002   2.07225
   R34        2.07100   0.00002  -0.00003   0.00002  -0.00001   2.07098
   R35        2.84115   0.00000   0.00001   0.00000   0.00001   2.84116
   R36        2.07065   0.00000   0.00001  -0.00002   0.00000   2.07065
   R37        2.07631   0.00000   0.00000   0.00000   0.00001   2.07632
   R38        2.61918  -0.00001   0.00004  -0.00002   0.00001   2.61919
   R39        2.65321  -0.00001   0.00003  -0.00001   0.00002   2.65323
   R40        2.65374  -0.00001  -0.00002  -0.00001  -0.00003   2.65370
   R41        2.03752   0.00000  -0.00001  -0.00001  -0.00002   2.03750
   R42        2.58823  -0.00003  -0.00003  -0.00001  -0.00004   2.58819
   R43        1.91411   0.00000   0.00000  -0.00001   0.00000   1.91411
   R44        2.53667  -0.00002   0.00005  -0.00001   0.00004   2.53670
   R45        2.03787   0.00000   0.00000   0.00000   0.00000   2.03786
   R46        3.92186   0.00003   0.00016   0.00007   0.00024   3.92210
   R47        1.83739  -0.00003   0.00003  -0.00003   0.00000   1.83739
   R48        2.45304   0.00002   0.00097  -0.00034   0.00063   2.45367
   R49        3.65094  -0.00001  -0.00012   0.00011  -0.00001   3.65093
   R50        2.06725   0.00000  -0.00006   0.00003  -0.00003   2.06722
   R51        2.07573   0.00004   0.00005   0.00002   0.00007   2.07580
   R52        2.07289   0.00000   0.00001   0.00001   0.00002   2.07291
   R53        2.92176   0.00002   0.00003   0.00004   0.00006   2.92182
   R54        2.07416   0.00001   0.00001   0.00000   0.00001   2.07417
   R55        2.07586   0.00002   0.00002   0.00004   0.00006   2.07592
   R56        2.94770   0.00000  -0.00005   0.00002  -0.00003   2.94767
   R57        2.07272   0.00001   0.00001   0.00000   0.00001   2.07272
   R58        2.07048   0.00001   0.00000   0.00001   0.00001   2.07049
   R59        2.86555   0.00002  -0.00005   0.00005   0.00000   2.86556
   R60        2.44175  -0.00015   0.00000  -0.00005  -0.00004   2.44171
   R61        2.52824  -0.00004   0.00004  -0.00001   0.00003   2.52827
   R62        3.76113   0.00004   0.00033   0.00003   0.00035   3.76148
   R63        1.96676   0.00007  -0.00004   0.00002  -0.00002   1.96675
   R64        1.91471   0.00000  -0.00001  -0.00001  -0.00002   1.91469
    A1        1.94004   0.00000  -0.00007  -0.00007  -0.00014   1.93990
    A2        1.93078   0.00001   0.00008  -0.00002   0.00007   1.93085
    A3        1.93399  -0.00001  -0.00008   0.00003  -0.00004   1.93395
    A4        1.88621   0.00000   0.00003   0.00000   0.00003   1.88624
    A5        1.88411   0.00000   0.00000   0.00005   0.00005   1.88416
    A6        1.88683   0.00000   0.00003   0.00001   0.00004   1.88687
    A7        1.99466   0.00000  -0.00013   0.00001  -0.00012   1.99454
    A8        1.91129   0.00000   0.00001  -0.00005  -0.00004   1.91125
    A9        1.91476   0.00000   0.00008   0.00000   0.00008   1.91484
   A10        1.87392   0.00000   0.00004   0.00000   0.00003   1.87395
   A11        1.90018   0.00000  -0.00003   0.00002  -0.00001   1.90017
   A12        1.86428   0.00000   0.00004   0.00002   0.00007   1.86434
   A13        1.95899  -0.00001   0.00007   0.00013   0.00020   1.95919
   A14        1.91587   0.00001   0.00002   0.00001   0.00003   1.91590
   A15        1.90299   0.00000   0.00001  -0.00003  -0.00002   1.90297
   A16        1.88386   0.00000  -0.00010   0.00002  -0.00008   1.88379
   A17        1.89880   0.00001   0.00000  -0.00010  -0.00010   1.89870
   A18        1.90253   0.00000  -0.00002  -0.00003  -0.00005   1.90249
   A19        2.02020  -0.00001   0.00012   0.00000   0.00012   2.02032
   A20        2.12369   0.00002  -0.00002   0.00004   0.00002   2.12371
   A21        2.13865  -0.00001  -0.00010  -0.00005  -0.00015   2.13850
   A22        2.01760   0.00000  -0.00011   0.00003  -0.00007   2.01752
   A23        1.47939   0.00000   0.00025  -0.00008   0.00017   1.47956
   A24        1.94266   0.00001   0.00005   0.00003   0.00008   1.94274
   A25        1.92403   0.00000  -0.00005   0.00003  -0.00001   1.92402
   A26        1.95680   0.00000   0.00003   0.00005   0.00009   1.95689
   A27        1.88445  -0.00001   0.00001  -0.00007  -0.00006   1.88439
   A28        1.88892   0.00000  -0.00001   0.00005   0.00005   1.88897
   A29        1.86376  -0.00001  -0.00004  -0.00012  -0.00016   1.86360
   A30        1.96890   0.00000   0.00012   0.00016   0.00027   1.96917
   A31        1.91772   0.00000  -0.00008  -0.00001  -0.00009   1.91764
   A32        1.90948   0.00001   0.00004   0.00000   0.00004   1.90952
   A33        1.88769  -0.00001  -0.00010  -0.00002  -0.00011   1.88758
   A34        1.92089  -0.00001   0.00000  -0.00008  -0.00008   1.92081
   A35        1.85566   0.00000   0.00001  -0.00006  -0.00005   1.85561
   A36        2.30785  -0.00005  -0.00013  -0.00013  -0.00026   2.30759
   A37        2.14134   0.00004   0.00013   0.00018   0.00031   2.14165
   A38        1.83399   0.00001   0.00000  -0.00005  -0.00005   1.83393
   A39        1.90875  -0.00001   0.00001   0.00004   0.00005   1.90881
   A40        2.25395  -0.00001   0.00001  -0.00010  -0.00009   2.25387
   A41        2.11980   0.00002  -0.00003   0.00005   0.00003   2.11983
   A42        1.90085   0.00001   0.00000   0.00004   0.00004   1.90089
   A43        2.18653   0.00000  -0.00003  -0.00003  -0.00006   2.18647
   A44        2.19526  -0.00001   0.00003  -0.00001   0.00002   2.19528
   A45        1.91424   0.00000  -0.00003  -0.00002  -0.00005   1.91419
   A46        2.16735   0.00001   0.00006   0.00006   0.00012   2.16746
   A47        2.20160  -0.00001  -0.00003  -0.00004  -0.00007   2.20153
   A48        1.86692   0.00000   0.00002  -0.00002   0.00001   1.86693
   A49        2.20757  -0.00001  -0.00053  -0.00017  -0.00069   2.20688
   A50        2.19734   0.00002   0.00048   0.00027   0.00075   2.19809
   A51        1.94755   0.00000  -0.00001  -0.00004  -0.00004   1.94751
   A52        1.93415   0.00000  -0.00001  -0.00001  -0.00002   1.93413
   A53        1.92231   0.00000  -0.00006   0.00001  -0.00005   1.92227
   A54        1.88704   0.00000  -0.00006   0.00002  -0.00004   1.88701
   A55        1.88253   0.00000   0.00012  -0.00001   0.00010   1.88263
   A56        1.88836   0.00000   0.00002   0.00003   0.00005   1.88840
   A57        1.96360  -0.00001  -0.00005   0.00010   0.00006   1.96366
   A58        1.90821   0.00001  -0.00001   0.00001   0.00000   1.90821
   A59        1.91236   0.00000  -0.00002  -0.00005  -0.00007   1.91229
   A60        1.89520   0.00000   0.00003  -0.00002   0.00001   1.89521
   A61        1.92429   0.00000   0.00002  -0.00002  -0.00001   1.92428
   A62        1.85698   0.00000   0.00003  -0.00002   0.00002   1.85700
   A63        2.30297   0.00001  -0.00009   0.00005  -0.00004   2.30294
   A64        2.14970  -0.00001   0.00001   0.00003   0.00004   2.14974
   A65        1.82724   0.00000   0.00004  -0.00005  -0.00001   1.82723
   A66        1.91540  -0.00001  -0.00004   0.00005   0.00001   1.91540
   A67        2.24418   0.00000   0.00002  -0.00003  -0.00001   2.24417
   A68        2.12349   0.00001   0.00002  -0.00002   0.00001   2.12350
   A69        1.90466   0.00000  -0.00003   0.00004   0.00000   1.90466
   A70        2.18905   0.00000   0.00003  -0.00005  -0.00002   2.18903
   A71        2.18938   0.00000   0.00000   0.00001   0.00001   2.18939
   A72        1.91388   0.00000   0.00001  -0.00001   0.00000   1.91389
   A73        2.17378   0.00000  -0.00002   0.00004   0.00001   2.17379
   A74        2.19538   0.00000   0.00000  -0.00002  -0.00002   2.19536
   A75        1.86346   0.00001   0.00002  -0.00003  -0.00001   1.86346
   A76        2.19781  -0.00001   0.00041   0.00001   0.00042   2.19824
   A77        2.15596   0.00000  -0.00012  -0.00008  -0.00020   2.15576
   A78        2.00606   0.00000  -0.00012  -0.00024  -0.00036   2.00569
   A79        2.22199   0.00003  -0.00023  -0.00003  -0.00026   2.22173
   A80        1.96811  -0.00004   0.00024  -0.00027  -0.00003   1.96808
   A81        1.03941   0.00004  -0.00016   0.00036   0.00019   1.03961
   A82        3.00182   0.00008  -0.00040   0.00030  -0.00010   3.00172
   A83        1.88502  -0.00001  -0.00006   0.00000  -0.00006   1.88496
   A84        1.88173   0.00000   0.00007   0.00000   0.00006   1.88179
   A85        1.95269   0.00002   0.00015   0.00001   0.00016   1.95285
   A86        1.87468   0.00000  -0.00001  -0.00001  -0.00003   1.87465
   A87        1.94247  -0.00001  -0.00012  -0.00004  -0.00016   1.94230
   A88        1.92436   0.00000  -0.00002   0.00005   0.00003   1.92439
   A89        1.91750   0.00000   0.00000  -0.00006  -0.00006   1.91744
   A90        1.91430   0.00001   0.00004  -0.00001   0.00002   1.91433
   A91        1.99058  -0.00002  -0.00010   0.00010   0.00000   1.99058
   A92        1.86621  -0.00001  -0.00007  -0.00001  -0.00008   1.86614
   A93        1.87796   0.00001   0.00003   0.00001   0.00004   1.87800
   A94        1.89290   0.00001   0.00010  -0.00003   0.00007   1.89297
   A95        1.91716  -0.00001  -0.00004  -0.00001  -0.00005   1.91711
   A96        1.91243   0.00001   0.00006   0.00000   0.00006   1.91249
   A97        1.92000   0.00002   0.00009   0.00005   0.00014   1.92014
   A98        1.88834   0.00000  -0.00002  -0.00001  -0.00003   1.88831
   A99        1.92591   0.00000  -0.00002  -0.00003  -0.00005   1.92587
   A100       1.89959  -0.00002  -0.00007   0.00000  -0.00007   1.89952
   A101       2.07151   0.00004  -0.00001   0.00009   0.00008   2.07159
   A102       2.07340   0.00001  -0.00015   0.00008  -0.00007   2.07332
   A103       2.13617  -0.00005   0.00017  -0.00019  -0.00002   2.13615
   A104       2.55475  -0.00006  -0.00069   0.00007  -0.00062   2.55413
   A105       2.14761  -0.00001   0.00005  -0.00005   0.00000   2.14760
   A106       2.08007   0.00000   0.00011  -0.00003   0.00008   2.08015
   A107       2.03141   0.00001  -0.00008   0.00005  -0.00003   2.03137
   A108       1.73167   0.00000   0.00018   0.00032   0.00050   1.73217
   A109       1.87291   0.00001   0.00011  -0.00021  -0.00010   1.87281
   A110       1.79918   0.00000  -0.00045  -0.00029  -0.00073   1.79846
   A111       1.97333   0.00001  -0.00016  -0.00021  -0.00036   1.97297
   A112       1.89041  -0.00002  -0.00026  -0.00021  -0.00047   1.88995
   A113       2.14197   0.00001   0.00050   0.00054   0.00104   2.14301
    D1       -0.95948   0.00000   0.00043  -0.00012   0.00031  -0.95917
    D2        1.14335   0.00000   0.00039  -0.00015   0.00024   1.14359
    D3       -3.09902   0.00000   0.00049  -0.00015   0.00034  -3.09867
    D4       -3.05510  -0.00001   0.00037  -0.00006   0.00031  -3.05479
    D5       -0.95228   0.00000   0.00034  -0.00009   0.00025  -0.95203
    D6        1.08855   0.00000   0.00044  -0.00009   0.00035   1.08890
    D7        1.13565  -0.00001   0.00033  -0.00009   0.00024   1.13589
    D8       -3.04471   0.00000   0.00029  -0.00011   0.00018  -3.04454
    D9       -1.00389  -0.00001   0.00040  -0.00012   0.00028  -1.00361
   D10       -1.02691   0.00000  -0.00039  -0.00069  -0.00108  -1.02800
   D11        1.06815   0.00000  -0.00045  -0.00057  -0.00102   1.06712
   D12       -3.13203   0.00001  -0.00045  -0.00063  -0.00107  -3.13311
   D13        3.13277   0.00000  -0.00034  -0.00064  -0.00098   3.13179
   D14       -1.05536   0.00000  -0.00040  -0.00052  -0.00092  -1.05628
   D15        1.02765   0.00000  -0.00040  -0.00057  -0.00097   1.02668
   D16        1.12054   0.00000  -0.00040  -0.00067  -0.00107   1.11947
   D17       -3.06759   0.00000  -0.00046  -0.00055  -0.00101  -3.06860
   D18       -0.98458   0.00000  -0.00046  -0.00061  -0.00106  -0.98564
   D19       -1.35180   0.00002  -0.00066   0.00126   0.00060  -1.35120
   D20        1.75207   0.00000  -0.00062   0.00079   0.00018   1.75225
   D21        2.81782   0.00002  -0.00067   0.00115   0.00048   2.81830
   D22       -0.36150  -0.00001  -0.00062   0.00068   0.00006  -0.36144
   D23        0.75574   0.00002  -0.00060   0.00123   0.00063   0.75637
   D24       -2.42358  -0.00001  -0.00055   0.00076   0.00021  -2.42337
   D25        3.11674  -0.00005   0.00005  -0.00027  -0.00022   3.11652
   D26        0.01323  -0.00002   0.00000   0.00021   0.00021   0.01343
   D27        2.99675   0.00001   0.00012   0.00017   0.00029   2.99705
   D28       -0.18514  -0.00002   0.00018  -0.00033  -0.00015  -0.18530
   D29       -1.47530  -0.00001   0.00128  -0.00173  -0.00045  -1.47576
   D30        1.06357   0.00003   0.00008   0.00023   0.00032   1.06389
   D31       -0.99238   0.00000  -0.00006  -0.00030  -0.00036  -0.99274
   D32        1.11538  -0.00001  -0.00016  -0.00022  -0.00039   1.11499
   D33       -3.13675  -0.00001  -0.00017  -0.00030  -0.00048  -3.13723
   D34       -3.08304   0.00000  -0.00008  -0.00026  -0.00034  -3.08338
   D35       -0.97529  -0.00001  -0.00018  -0.00018  -0.00036  -0.97565
   D36        1.05577   0.00000  -0.00019  -0.00026  -0.00045   1.05532
   D37        1.12632   0.00000  -0.00001  -0.00017  -0.00018   1.12613
   D38       -3.04912   0.00000  -0.00011  -0.00010  -0.00021  -3.04932
   D39       -1.01806   0.00000  -0.00012  -0.00017  -0.00029  -1.01835
   D40        2.33860   0.00001   0.00247   0.00332   0.00579   2.34438
   D41       -0.79750   0.00000   0.00213   0.00282   0.00495  -0.79255
   D42        0.21379   0.00001   0.00256   0.00324   0.00580   0.21959
   D43       -2.92231   0.00000   0.00222   0.00274   0.00496  -2.91735
   D44       -1.80660   0.00002   0.00260   0.00337   0.00597  -1.80063
   D45        1.34049   0.00001   0.00226   0.00287   0.00513   1.34562
   D46        3.14154   0.00000  -0.00028  -0.00051  -0.00079   3.14075
   D47       -0.03987   0.00001  -0.00036  -0.00050  -0.00086  -0.04073
   D48       -0.00484   0.00001   0.00001  -0.00007  -0.00006  -0.00490
   D49        3.09694   0.00001  -0.00007  -0.00006  -0.00013   3.09681
   D50        3.13784   0.00001   0.00025   0.00046   0.00071   3.13855
   D51        0.03021   0.00000   0.00040   0.00022   0.00062   0.03083
   D52        0.00047   0.00000  -0.00001   0.00008   0.00006   0.00053
   D53       -3.10717  -0.00001   0.00014  -0.00016  -0.00002  -3.10719
   D54        0.00752  -0.00001   0.00000   0.00004   0.00003   0.00756
   D55       -2.97954  -0.00003   0.00002  -0.00057  -0.00054  -2.98009
   D56       -3.09787  -0.00002   0.00007   0.00003   0.00010  -3.09777
   D57        0.19825  -0.00003   0.00010  -0.00057  -0.00047   0.19778
   D58        0.00429  -0.00001   0.00001  -0.00006  -0.00005   0.00424
   D59       -3.13448   0.00000   0.00070   0.00009   0.00079  -3.13368
   D60        3.11171   0.00000  -0.00014   0.00018   0.00004   3.11175
   D61       -0.02706   0.00001   0.00055   0.00033   0.00088  -0.02618
   D62       -0.00717   0.00001   0.00000   0.00001   0.00001  -0.00716
   D63        2.98105   0.00003  -0.00014   0.00056   0.00042   2.98147
   D64        3.13152   0.00000  -0.00071  -0.00014  -0.00085   3.13067
   D65       -0.16343   0.00002  -0.00085   0.00041  -0.00044  -0.16388
   D66        2.01500   0.00001  -0.00290  -0.00140  -0.00429   2.01071
   D67       -0.04087   0.00001  -0.00284  -0.00124  -0.00408  -0.04495
   D68       -2.32427  -0.00001  -0.00323  -0.00159  -0.00482  -2.32909
   D69       -0.94384  -0.00001  -0.00280  -0.00207  -0.00488  -0.94872
   D70       -2.99972  -0.00001  -0.00275  -0.00191  -0.00466  -3.00438
   D71        1.00007  -0.00003  -0.00314  -0.00227  -0.00541   0.99466
   D72       -1.05658   0.00000  -0.00016  -0.00016  -0.00031  -1.05689
   D73        3.11946   0.00000  -0.00016  -0.00020  -0.00036   3.11911
   D74        1.09059   0.00000  -0.00018  -0.00015  -0.00034   1.09026
   D75        1.04739   0.00000  -0.00024  -0.00016  -0.00040   1.04699
   D76       -1.05976   0.00000  -0.00024  -0.00021  -0.00045  -1.06020
   D77       -3.08863   0.00000  -0.00026  -0.00016  -0.00042  -3.08905
   D78        3.13633   0.00000  -0.00026  -0.00013  -0.00039   3.13595
   D79        1.02919   0.00000  -0.00026  -0.00017  -0.00043   1.02876
   D80       -0.99968   0.00000  -0.00029  -0.00012  -0.00041  -1.00009
   D81       -1.66584  -0.00001   0.00137  -0.00113   0.00024  -1.66560
   D82        1.37495   0.00000   0.00081  -0.00065   0.00015   1.37511
   D83        0.44876   0.00000   0.00134  -0.00106   0.00028   0.44904
   D84       -2.79363   0.00000   0.00079  -0.00059   0.00019  -2.79344
   D85        2.47687   0.00000   0.00141  -0.00111   0.00030   2.47717
   D86       -0.76552   0.00000   0.00085  -0.00064   0.00021  -0.76530
   D87        3.03946   0.00000  -0.00039   0.00030  -0.00009   3.03938
   D88       -0.11891   0.00000  -0.00011   0.00039   0.00028  -0.11863
   D89       -0.01494   0.00000   0.00009  -0.00011  -0.00002  -0.01496
   D90        3.10987   0.00000   0.00037  -0.00002   0.00036   3.11023
   D91       -3.05538   0.00000   0.00032  -0.00030   0.00001  -3.05537
   D92        0.10058   0.00001   0.00076  -0.00012   0.00063   0.10121
   D93        0.00877   0.00001  -0.00012   0.00006  -0.00006   0.00871
   D94       -3.11846   0.00001   0.00032   0.00024   0.00056  -3.11790
   D95        0.01582   0.00000  -0.00003   0.00012   0.00009   0.01591
   D96       -2.75128   0.00001  -0.00084   0.00038  -0.00046  -2.75173
   D97       -3.11036   0.00000  -0.00029   0.00003  -0.00026  -3.11061
   D98        0.40573   0.00000  -0.00110   0.00030  -0.00080   0.40493
   D99        0.00082   0.00000   0.00010   0.00001   0.00011   0.00093
   D100       3.12516   0.00000  -0.00018   0.00008  -0.00009   3.12507
   D101       3.12804  -0.00001  -0.00033  -0.00017  -0.00051   3.12753
   D102      -0.03080   0.00000  -0.00061  -0.00010  -0.00071  -0.03152
   D103      -0.01001   0.00000  -0.00005  -0.00008  -0.00012  -0.01013
   D104       2.76830  -0.00001   0.00088  -0.00031   0.00057   2.76887
   D105      -3.13409   0.00000   0.00024  -0.00015   0.00009  -3.13401
   D106      -0.35578  -0.00001   0.00116  -0.00038   0.00078  -0.35500
   D107       1.18942  -0.00002  -0.00031  -0.00026  -0.00056   1.18886
   D108      -3.11503  -0.00001  -0.00014  -0.00040  -0.00054  -3.11557
   D109      -0.68116  -0.00001   0.00018  -0.00002   0.00016  -0.68100
   D110      -1.51855  -0.00001  -0.00129   0.00003  -0.00126  -1.51981
   D111       0.46018  -0.00001  -0.00113  -0.00011  -0.00124   0.45894
   D112       2.89405  -0.00001  -0.00081   0.00027  -0.00054   2.89351
   D113      -0.82322   0.00003  -0.00025   0.00036   0.00011  -0.82312
   D114       1.84690   0.00001  -0.00048  -0.00109  -0.00157   1.84534
   D115       2.93025   0.00000  -0.00093   0.00126   0.00033   2.93058
   D116       0.19121   0.00000  -0.00062   0.00243   0.00180   0.19301
   D117       2.89782   0.00000   0.00124   0.00088   0.00213   2.89995
   D118       1.00651   0.00000   0.00104   0.00072   0.00176   1.00827
   D119      -1.31143   0.00001   0.00108   0.00069   0.00177  -1.30967
   D120      -0.70677  -0.00001   0.00094  -0.00053   0.00041  -0.70636
   D121      -2.59808  -0.00001   0.00074  -0.00070   0.00004  -2.59805
   D122       1.36715   0.00000   0.00078  -0.00073   0.00005   1.36721
   D123       3.06698   0.00001   0.00090  -0.00026   0.00064   3.06762
   D124       1.02044   0.00001   0.00096  -0.00020   0.00075   1.02120
   D125      -1.10637   0.00000   0.00087  -0.00023   0.00064  -1.10573
   D126      -1.10554   0.00000   0.00084  -0.00029   0.00055  -1.10498
   D127       3.13111   0.00000   0.00090  -0.00023   0.00067   3.13178
   D128       1.00429   0.00000   0.00081  -0.00025   0.00056   1.00485
   D129       0.97298   0.00000   0.00073  -0.00029   0.00043   0.97342
   D130      -1.07356   0.00000   0.00079  -0.00024   0.00055  -1.07301
   D131       3.08281   0.00000   0.00070  -0.00026   0.00044   3.08325
   D132      -1.14166   0.00001   0.00079  -0.00021   0.00059  -1.14107
   D133       3.06934   0.00001   0.00080  -0.00018   0.00062   3.06996
   D134       0.98164   0.00001   0.00080  -0.00022   0.00058   0.98222
   D135       0.99004   0.00000   0.00075  -0.00021   0.00054   0.99058
   D136      -1.08214   0.00001   0.00076  -0.00019   0.00057  -1.08157
   D137       3.11334   0.00001   0.00076  -0.00022   0.00053   3.11387
   D138       3.00296   0.00000   0.00074  -0.00024   0.00050   3.00346
   D139       0.93077   0.00000   0.00075  -0.00021   0.00054   0.93131
   D140      -1.15693   0.00001   0.00075  -0.00025   0.00050  -1.15643
   D141       1.23524   0.00001   0.00070   0.00008   0.00078   1.23602
   D142      -1.83832   0.00003   0.00057   0.00039   0.00096  -1.83736
   D143      -2.92987   0.00001   0.00069   0.00008   0.00077  -2.92909
   D144       0.27975   0.00002   0.00056   0.00039   0.00096   0.28071
   D145      -0.86026   0.00000   0.00062   0.00005   0.00067  -0.85960
   D146       2.34936   0.00001   0.00049   0.00036   0.00085   2.35021
   D147      -2.88506  -0.00002   0.00212   0.00079   0.00291  -2.88215
   D148       0.18593  -0.00003   0.00224   0.00048   0.00272   0.18864
   D149       2.83652  -0.00001   0.00041  -0.00040   0.00001   2.83653
   D150      -0.06230  -0.00001   0.00003  -0.00023  -0.00020  -0.06250
   D151      -0.23440  -0.00001   0.00028  -0.00008   0.00019  -0.23420
   D152      -3.13322   0.00000  -0.00010   0.00009  -0.00001  -3.13323
   D153       1.67787  -0.00003  -0.00275  -0.00071  -0.00346   1.67440
   D154      -2.78168  -0.00004  -0.00282  -0.00054  -0.00335  -2.78503
   D155      -0.43100  -0.00004  -0.00284  -0.00053  -0.00337  -0.43437
         Item               Value     Threshold  Converged?
 Maximum Force            0.000154     0.000450     YES
 RMS     Force            0.000017     0.000300     YES
 Maximum Displacement     0.024452     0.001800     NO 
 RMS     Displacement     0.002880     0.001200     NO 
 Predicted change in Energy=-5.033842D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.145629    0.759886    0.977672
      2          6           0       -4.496779    1.508442   -0.328540
      3          6           0       -4.628067    0.588307   -1.578571
      4          6           0       -3.351748   -0.183559   -1.860851
      5          8           0       -2.371178    0.510058   -2.446068
      6          8           0       -3.218586   -1.397267   -1.520122
      7          6           0       -1.291032    5.025274    1.769872
      8          6           0       -0.685997    4.561813    0.425113
      9          6           0       -0.226825    3.132377    0.454770
     10          6           0       -0.394139    2.082982   -0.432622
     11          7           0        0.521139    2.597522    1.516100
     12          6           0        0.781642    1.279953    1.255279
     13          7           0        0.243079    0.937985    0.074360
     14          6           0        6.038746    1.238768    1.191246
     15          6           0        5.966248   -0.200835    0.607008
     16          6           0        4.731590   -0.424347   -0.221307
     17          6           0        3.494600   -0.967977    0.087504
     18          7           0        4.601156    0.029209   -1.543643
     19          6           0        3.330629   -0.230842   -1.984060
     20          7           0        2.628937   -0.831015   -1.009706
     21          1           0       -4.865872   -0.043160    1.179690
     22          1           0       -4.154746    1.448570    1.832547
     23          1           0       -3.147655    0.310396    0.912753
     24          1           0       -5.454258    2.032334   -0.204988
     25          1           0       -3.737786    2.276747   -0.530915
     26          1           0       -5.433203   -0.137258   -1.421602
     27          1           0       -4.868408    1.204655   -2.452382
     28          1           0       -2.127960    4.384679    2.072119
     29          1           0       -1.664895    6.051493    1.683618
     30          1           0       -0.548018    5.025317    2.579953
     31          1           0       -1.429275    4.664955   -0.372840
     32          1           0        0.151524    5.221468    0.154486
     33          1           0       -0.942065    2.057575   -1.361645
     34          1           0        0.793253    3.100441    2.351035
     35          1           0        1.334612    0.630346    1.913410
     36          1           0        6.058145    1.996113    0.397352
     37          1           0        5.174798    1.441942    1.835314
     38          1           0        6.948218    1.357139    1.791151
     39          1           0        5.971973   -0.926284    1.428188
     40          1           0        6.866411   -0.401315    0.009730
     41          1           0        3.180684   -1.449938    0.999467
     42          1           0        5.334087    0.466147   -2.089418
     43          1           0        2.957333    0.028285   -2.962033
     44          8           0       -0.266029   -0.675357   -2.675296
     45          1           0       -0.139999   -1.254372   -3.446162
     46          1           0       -1.409891   -0.062435   -2.632684
     47          6           0       -2.330887   -1.741300    3.197584
     48          1           0       -2.396787   -1.162859    2.271445
     49          1           0       -3.202440   -2.408286    3.243960
     50          1           0       -2.409119   -1.040149    4.037548
     51          6           0       -1.008891   -2.538171    3.286703
     52          1           0       -0.943522   -3.044608    4.258291
     53          1           0       -0.156206   -1.848073    3.227830
     54          6           0       -0.844197   -3.622501    2.177554
     55          1           0       -1.604645   -4.402769    2.303859
     56          1           0        0.143025   -4.089706    2.264572
     57          6           0       -0.965180   -2.985410    0.806821
     58          8           0       -0.011048   -2.218889    0.392582
     59          7           0       -2.088980   -3.173639    0.105661
     60          1           0       -2.361211   -2.575726   -0.701536
     61          1           0       -2.809261   -3.779899    0.480147
     62         30           0        0.554869   -0.847924   -0.934916
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1720386      0.1089316      0.0929882
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2967.2645973991 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19721 LenP2D=   74298.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000065    0.000126   -0.000211 Ang=   0.03 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48721971     A.U. after    8 cycles
            NFock=  8  Conv=0.89D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19721 LenP2D=   74298.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000009073   -0.000002572    0.000002493
      3        6           0.000008897    0.000008003   -0.000036417
      4        6          -0.000006191   -0.000009600    0.000022277
      5        8           0.000003930    0.000027388   -0.000097116
      6        8          -0.000006403   -0.000014972   -0.000016533
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000004758   -0.000006353   -0.000004377
      9        6           0.000023602   -0.000002809    0.000096243
     10        6          -0.000007864   -0.000030391   -0.000025674
     11        7          -0.000063581    0.000002180   -0.000044956
     12        6          -0.000014859    0.000011008   -0.000005690
     13        7           0.000043809    0.000038558    0.000006057
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000000588   -0.000013210    0.000003425
     16        6          -0.000026246    0.000015855    0.000002283
     17        6          -0.000010401    0.000021772    0.000000304
     18        7          -0.000001565   -0.000009320    0.000003893
     19        6          -0.000018231    0.000011744    0.000020892
     20        7           0.000048949   -0.000026383   -0.000021921
     21        1          -0.000012714   -0.000008552    0.000015818
     22        1           0.000003150    0.000000388    0.000002478
     23        1          -0.000013720   -0.000003023   -0.000005827
     24        1           0.000002322   -0.000007219   -0.000004960
     25        1          -0.000003228    0.000003931    0.000005262
     26        1          -0.000005845   -0.000001157    0.000001993
     27        1           0.000000063    0.000000444    0.000007910
     28        1          -0.000005614    0.000008077   -0.000001512
     29        1          -0.000005520    0.000023308    0.000000571
     30        1          -0.000007350   -0.000001629   -0.000009330
     31        1           0.000000610   -0.000005746   -0.000001978
     32        1          -0.000001477   -0.000001589   -0.000014559
     33        1           0.000018785    0.000021653   -0.000012452
     34        1           0.000012767   -0.000004157   -0.000000835
     35        1           0.000023141   -0.000001968   -0.000006059
     36        1           0.000006046   -0.000003976    0.000006501
     37        1           0.000019158   -0.000003768   -0.000009358
     38        1           0.000014435    0.000006935    0.000012153
     39        1           0.000006535   -0.000002771   -0.000005586
     40        1          -0.000005226   -0.000000421   -0.000000848
     41        1           0.000002245    0.000002084    0.000000517
     42        1          -0.000002260   -0.000003710    0.000000130
     43        1           0.000004626   -0.000008904   -0.000001313
     44        8           0.000061821   -0.000032770   -0.000058287
     45        1          -0.000034825    0.000029317   -0.000000179
     46        1          -0.000017218   -0.000021076    0.000156315
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000006054    0.000001777   -0.000008885
     49        1          -0.000012662   -0.000005273   -0.000007798
     50        1           0.000001379   -0.000000360   -0.000000317
     51        6          -0.000015782    0.000003100   -0.000003952
     52        1           0.000007197   -0.000003085    0.000004952
     53        1           0.000009209   -0.000001324   -0.000000166
     54        6           0.000001281    0.000006788    0.000015959
     55        1          -0.000006411   -0.000012899   -0.000001007
     56        1           0.000004541   -0.000001065    0.000004237
     57        6           0.000048896    0.000088382   -0.000028645
     58        8          -0.000065723   -0.000154290    0.000004668
     59        7           0.000050345   -0.000002799    0.000066436
     60        1          -0.000009832    0.000050758   -0.000043926
     61        1           0.000002850   -0.000014133    0.000008438
     62       30          -0.000068328    0.000050606   -0.000003721
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000156315 RMS     0.000027514

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000120137 RMS     0.000015229
 Search for a local minimum.
 Step number 117 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   89   90   91   92   93
                                                     94   95   96   97   98
                                                     99  100  101  103  104
                                                    102  105  106  107  108
                                                    109  110  111  112  113
                                                    114  115  116  117
 DE= -3.33D-07 DEPred=-5.03D-07 R= 6.61D-01
 Trust test= 6.61D-01 RLast= 2.05D-02 DXMaxT set to 2.47D-01
 ITU=  0  0  0  1  1  1  1  1  1  1  1 -1  0  0 -1  1  1  1  1 -1
 ITU= -1 -1  0  1  1  0  0  0  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0  0 -1  0  0  0  0  0  0 -1  1  1  1  1  1  1  1  1
 ITU=  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1  1
 ITU=  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
     Eigenvalues ---    0.00038   0.00044   0.00083   0.00120   0.00183
     Eigenvalues ---    0.00219   0.00231   0.00262   0.00291   0.00306
     Eigenvalues ---    0.00347   0.00389   0.00552   0.00741   0.01068
     Eigenvalues ---    0.01107   0.01237   0.01567   0.01628   0.01776
     Eigenvalues ---    0.02051   0.02064   0.02274   0.02364   0.02416
     Eigenvalues ---    0.02509   0.02682   0.02775   0.02909   0.03078
     Eigenvalues ---    0.03120   0.03353   0.03587   0.03829   0.03926
     Eigenvalues ---    0.04016   0.04112   0.04305   0.04352   0.04496
     Eigenvalues ---    0.04590   0.04675   0.04733   0.04943   0.05112
     Eigenvalues ---    0.05224   0.05280   0.05383   0.05407   0.05467
     Eigenvalues ---    0.05477   0.05507   0.05554   0.05575   0.05606
     Eigenvalues ---    0.05653   0.05815   0.06479   0.07460   0.08465
     Eigenvalues ---    0.08636   0.08811   0.08864   0.09080   0.09345
     Eigenvalues ---    0.09474   0.09662   0.10943   0.11603   0.12330
     Eigenvalues ---    0.12414   0.12463   0.12644   0.12946   0.13089
     Eigenvalues ---    0.13253   0.13748   0.14660   0.14944   0.15278
     Eigenvalues ---    0.15545   0.15763   0.15867   0.15919   0.15956
     Eigenvalues ---    0.15991   0.15999   0.16006   0.16023   0.16057
     Eigenvalues ---    0.16072   0.16094   0.16103   0.16154   0.16236
     Eigenvalues ---    0.16592   0.16769   0.16847   0.17419   0.18524
     Eigenvalues ---    0.19124   0.20400   0.20877   0.21659   0.22351
     Eigenvalues ---    0.22891   0.22968   0.23227   0.23654   0.23894
     Eigenvalues ---    0.24330   0.24732   0.25153   0.25853   0.26532
     Eigenvalues ---    0.27575   0.28137   0.28972   0.29230   0.29677
     Eigenvalues ---    0.29844   0.30602   0.31812   0.32736   0.32904
     Eigenvalues ---    0.33936   0.34514   0.35728   0.36711   0.36774
     Eigenvalues ---    0.36967   0.37003   0.37080   0.37157   0.37192
     Eigenvalues ---    0.37203   0.37207   0.37220   0.37228   0.37233
     Eigenvalues ---    0.37241   0.37247   0.37249   0.37262   0.37274
     Eigenvalues ---    0.37277   0.37312   0.37383   0.37390   0.37431
     Eigenvalues ---    0.37613   0.37749   0.38285   0.38766   0.39930
     Eigenvalues ---    0.42349   0.43716   0.44496   0.47014   0.47359
     Eigenvalues ---    0.47707   0.47761   0.48752   0.49893   0.50104
     Eigenvalues ---    0.51004   0.56241   0.57770   0.59898   0.60626
     Eigenvalues ---    0.61110   0.65039   0.70110   1.417711000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   117  116  115  114  113
 RFO step:  Lambda=-1.67010649D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.38139    0.04734   -0.76210    0.17764    0.15573
 Iteration  1 RMS(Cart)=  0.00115667 RMS(Int)=  0.00000205
 Iteration  2 RMS(Cart)=  0.00000121 RMS(Int)=  0.00000194
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000194
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438  -0.00003   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105  -0.00001   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00000   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383  -0.00002   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00003   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691  -0.00001   0.00000   0.00000   0.00000   3.25691
   X14       10.67115   0.00003   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937  -0.00001   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00001   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908  -0.00001   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00000   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752  -0.00001   0.00000   0.00000   0.00000   6.28752
    R1        2.92134   0.00001   0.00011  -0.00003   0.00009   2.92143
    R2        2.07392   0.00002   0.00004   0.00000   0.00004   2.07396
    R3        2.07455   0.00000  -0.00002   0.00001  -0.00001   2.07454
    R4        2.07199  -0.00001   0.00001  -0.00002  -0.00001   2.07198
    R5        2.94365   0.00001   0.00000   0.00001   0.00001   2.94365
    R6        2.07568  -0.00001   0.00001  -0.00001  -0.00001   2.07568
    R7        2.07639   0.00000   0.00000   0.00000  -0.00001   2.07638
    R8        2.86868  -0.00001  -0.00005   0.00000  -0.00005   2.86863
    R9        2.06951   0.00001  -0.00001   0.00001   0.00000   2.06951
   R10        2.07112  -0.00001   0.00002  -0.00001   0.00001   2.07113
   R11        2.52482   0.00001   0.00004  -0.00002   0.00002   2.52484
   R12        2.39550   0.00001   0.00003   0.00001   0.00004   2.39554
   R13        2.14353   0.00000  -0.00010   0.00007  -0.00003   2.14350
   R14        6.86773  -0.00001  -0.00108  -0.00012  -0.00120   6.86653
   R15        2.92098   0.00000  -0.00014  -0.00002  -0.00017   2.92082
   R16        2.07196   0.00000   0.00002   0.00000   0.00002   2.07198
   R17        2.07038   0.00002  -0.00001   0.00004   0.00003   2.07041
   R18        2.07724  -0.00001   0.00003  -0.00002   0.00000   2.07724
   R19        2.83774  -0.00001   0.00001  -0.00001   0.00000   2.83774
   R20        2.06994   0.00000   0.00003   0.00000   0.00003   2.06997
   R21        2.07855   0.00000  -0.00002   0.00001  -0.00001   2.07854
   R22        2.61622   0.00001   0.00000   0.00002   0.00002   2.61624
   R23        2.65366  -0.00006  -0.00001  -0.00008  -0.00009   2.65357
   R24        2.65511  -0.00001  -0.00004  -0.00002  -0.00006   2.65505
   R25        2.03876   0.00000   0.00000  -0.00002  -0.00001   2.03875
   R26        2.58546  -0.00001  -0.00008   0.00001  -0.00008   2.58538
   R27        1.91235   0.00000  -0.00001   0.00000  -0.00001   1.91234
   R28        2.53643  -0.00001   0.00004  -0.00002   0.00003   2.53646
   R29        2.03609   0.00001   0.00003   0.00000   0.00003   2.03612
   R30        3.92104   0.00001  -0.00028  -0.00002  -0.00030   3.92075
   R31        2.93915   0.00001   0.00006  -0.00001   0.00006   2.93920
   R32        2.07372  -0.00001  -0.00002   0.00000  -0.00002   2.07370
   R33        2.07225  -0.00002   0.00001  -0.00003  -0.00002   2.07223
   R34        2.07098   0.00002   0.00000   0.00003   0.00002   2.07101
   R35        2.84116   0.00001   0.00001   0.00000   0.00001   2.84117
   R36        2.07065   0.00000   0.00000   0.00000   0.00000   2.07064
   R37        2.07632   0.00000   0.00000   0.00000   0.00000   2.07632
   R38        2.61919  -0.00001   0.00003  -0.00001   0.00001   2.61920
   R39        2.65323  -0.00001   0.00002  -0.00001   0.00001   2.65324
   R40        2.65370  -0.00001  -0.00001  -0.00001  -0.00003   2.65368
   R41        2.03750   0.00000  -0.00001   0.00000  -0.00001   2.03749
   R42        2.58819  -0.00001  -0.00003   0.00000  -0.00003   2.58816
   R43        1.91411   0.00000   0.00000   0.00000   0.00000   1.91411
   R44        2.53670  -0.00003   0.00002  -0.00001   0.00001   2.53671
   R45        2.03786   0.00000   0.00000   0.00000   0.00000   2.03786
   R46        3.92210   0.00001   0.00024  -0.00003   0.00021   3.92230
   R47        1.83739  -0.00002  -0.00001  -0.00002  -0.00003   1.83736
   R48        2.45367   0.00000   0.00038  -0.00013   0.00025   2.45392
   R49        3.65093   0.00000  -0.00009   0.00000  -0.00009   3.65084
   R50        2.06722   0.00001  -0.00003   0.00000  -0.00003   2.06719
   R51        2.07580   0.00001   0.00004  -0.00001   0.00003   2.07582
   R52        2.07291   0.00000  -0.00001   0.00000  -0.00001   2.07290
   R53        2.92182   0.00001   0.00004  -0.00002   0.00002   2.92185
   R54        2.07417   0.00001   0.00000  -0.00001   0.00000   2.07417
   R55        2.07592   0.00001   0.00002   0.00000   0.00001   2.07594
   R56        2.94767  -0.00001  -0.00003  -0.00001  -0.00004   2.94763
   R57        2.07272   0.00001   0.00001   0.00001   0.00002   2.07274
   R58        2.07049   0.00001   0.00000  -0.00001  -0.00001   2.07048
   R59        2.86556   0.00001   0.00003  -0.00001   0.00002   2.86557
   R60        2.44171  -0.00012  -0.00006  -0.00005  -0.00011   2.44160
   R61        2.52827  -0.00006   0.00000   0.00000  -0.00001   2.52826
   R62        3.76148   0.00003   0.00029   0.00002   0.00031   3.76179
   R63        1.96675   0.00007   0.00003   0.00007   0.00010   1.96685
   R64        1.91469   0.00001   0.00000   0.00000   0.00000   1.91469
    A1        1.93990   0.00002  -0.00007   0.00004  -0.00003   1.93987
    A2        1.93085   0.00000   0.00007  -0.00002   0.00005   1.93090
    A3        1.93395   0.00000  -0.00005  -0.00002  -0.00007   1.93388
    A4        1.88624  -0.00001   0.00002  -0.00002   0.00000   1.88624
    A5        1.88416  -0.00001   0.00001  -0.00001   0.00000   1.88416
    A6        1.88687   0.00000   0.00003   0.00002   0.00005   1.88692
    A7        1.99454   0.00002  -0.00011   0.00005  -0.00006   1.99448
    A8        1.91125   0.00000   0.00001  -0.00001   0.00000   1.91125
    A9        1.91484  -0.00001   0.00005  -0.00004   0.00001   1.91486
   A10        1.87395  -0.00001   0.00004  -0.00001   0.00003   1.87399
   A11        1.90017  -0.00001  -0.00001  -0.00001  -0.00002   1.90015
   A12        1.86434   0.00000   0.00003   0.00000   0.00004   1.86438
   A13        1.95919  -0.00004   0.00004  -0.00011  -0.00007   1.95912
   A14        1.91590   0.00001   0.00007  -0.00002   0.00004   1.91594
   A15        1.90297   0.00000   0.00000   0.00001   0.00001   1.90298
   A16        1.88379   0.00001  -0.00006   0.00007   0.00001   1.88379
   A17        1.89870   0.00002  -0.00001   0.00005   0.00004   1.89874
   A18        1.90249   0.00000  -0.00003   0.00001  -0.00002   1.90247
   A19        2.02032  -0.00003   0.00005  -0.00003   0.00002   2.02034
   A20        2.12371   0.00002   0.00003   0.00000   0.00003   2.12373
   A21        2.13850   0.00001  -0.00008   0.00004  -0.00004   2.13845
   A22        2.01752   0.00000   0.00000  -0.00003  -0.00003   2.01749
   A23        1.47956  -0.00002   0.00015  -0.00005   0.00010   1.47966
   A24        1.94274   0.00001   0.00005   0.00003   0.00008   1.94283
   A25        1.92402   0.00000  -0.00003   0.00001  -0.00002   1.92400
   A26        1.95689   0.00000   0.00005   0.00000   0.00005   1.95694
   A27        1.88439  -0.00001  -0.00004  -0.00003  -0.00007   1.88432
   A28        1.88897   0.00000   0.00003   0.00000   0.00003   1.88900
   A29        1.86360   0.00000  -0.00007  -0.00001  -0.00008   1.86352
   A30        1.96917   0.00000   0.00004   0.00003   0.00007   1.96924
   A31        1.91764   0.00000  -0.00003   0.00001  -0.00002   1.91762
   A32        1.90952   0.00001   0.00007   0.00001   0.00009   1.90961
   A33        1.88758   0.00000  -0.00005  -0.00002  -0.00007   1.88750
   A34        1.92081   0.00000  -0.00001  -0.00002  -0.00002   1.92079
   A35        1.85561   0.00000  -0.00003  -0.00002  -0.00006   1.85555
   A36        2.30759  -0.00004  -0.00011  -0.00012  -0.00023   2.30736
   A37        2.14165   0.00003   0.00010   0.00011   0.00021   2.14186
   A38        1.83393   0.00001   0.00001   0.00001   0.00002   1.83395
   A39        1.90881  -0.00001  -0.00003  -0.00001  -0.00004   1.90877
   A40        2.25387  -0.00001  -0.00006  -0.00006  -0.00012   2.25375
   A41        2.11983   0.00003   0.00009   0.00008   0.00017   2.12000
   A42        1.90089   0.00000   0.00002   0.00001   0.00002   1.90091
   A43        2.18647   0.00001  -0.00002   0.00003   0.00001   2.18649
   A44        2.19528  -0.00001   0.00000  -0.00003  -0.00002   2.19525
   A45        1.91419   0.00000  -0.00002   0.00000  -0.00002   1.91417
   A46        2.16746   0.00000   0.00012   0.00000   0.00012   2.16758
   A47        2.20153   0.00000  -0.00010   0.00000  -0.00010   2.20143
   A48        1.86693   0.00000   0.00002   0.00000   0.00002   1.86695
   A49        2.20688   0.00000  -0.00038  -0.00004  -0.00040   2.20648
   A50        2.19809   0.00000   0.00053   0.00007   0.00060   2.19869
   A51        1.94751   0.00000  -0.00005  -0.00001  -0.00005   1.94745
   A52        1.93413   0.00000  -0.00001   0.00001   0.00000   1.93413
   A53        1.92227   0.00001  -0.00004   0.00002  -0.00003   1.92224
   A54        1.88701   0.00000   0.00000   0.00003   0.00003   1.88703
   A55        1.88263  -0.00001   0.00010  -0.00004   0.00006   1.88269
   A56        1.88840   0.00000   0.00000  -0.00001   0.00000   1.88840
   A57        1.96366   0.00001  -0.00007   0.00004  -0.00004   1.96361
   A58        1.90821   0.00000   0.00003   0.00002   0.00004   1.90825
   A59        1.91229   0.00000  -0.00003   0.00000  -0.00004   1.91225
   A60        1.89521   0.00000   0.00009   0.00000   0.00009   1.89530
   A61        1.92428  -0.00001   0.00000  -0.00003  -0.00003   1.92425
   A62        1.85700   0.00000   0.00000  -0.00002  -0.00002   1.85698
   A63        2.30294   0.00002  -0.00004   0.00005   0.00001   2.30294
   A64        2.14974  -0.00001  -0.00001  -0.00003  -0.00003   2.14971
   A65        1.82723   0.00000   0.00002   0.00000   0.00002   1.82725
   A66        1.91540  -0.00001  -0.00004   0.00001  -0.00002   1.91538
   A67        2.24417   0.00000   0.00004  -0.00002   0.00002   2.24419
   A68        2.12350   0.00001   0.00000   0.00000   0.00000   2.12350
   A69        1.90466   0.00000  -0.00001  -0.00001  -0.00001   1.90465
   A70        2.18903   0.00000  -0.00001  -0.00001  -0.00002   2.18901
   A71        2.18939   0.00000   0.00001   0.00001   0.00002   2.18941
   A72        1.91389   0.00000   0.00000   0.00001   0.00000   1.91389
   A73        2.17379   0.00000  -0.00002   0.00000  -0.00001   2.17378
   A74        2.19536   0.00000   0.00002  -0.00001   0.00001   2.19537
   A75        1.86346   0.00001   0.00003  -0.00001   0.00002   1.86348
   A76        2.19824  -0.00002  -0.00003  -0.00008  -0.00012   2.19812
   A77        2.15576   0.00001   0.00007  -0.00003   0.00004   2.15580
   A78        2.00569   0.00001  -0.00028  -0.00010  -0.00038   2.00531
   A79        2.22173   0.00003   0.00014   0.00006   0.00020   2.22193
   A80        1.96808  -0.00004   0.00000  -0.00013  -0.00013   1.96795
   A81        1.03961   0.00004   0.00072   0.00019   0.00091   1.04052
   A82        3.00172   0.00009   0.00020   0.00033   0.00054   3.00226
   A83        1.88496  -0.00001  -0.00006  -0.00001  -0.00007   1.88489
   A84        1.88179   0.00000   0.00003  -0.00001   0.00002   1.88181
   A85        1.95285   0.00001   0.00014  -0.00002   0.00012   1.95298
   A86        1.87465   0.00000   0.00000   0.00001   0.00000   1.87465
   A87        1.94230   0.00000  -0.00014   0.00002  -0.00011   1.94219
   A88        1.92439   0.00000   0.00002   0.00001   0.00003   1.92442
   A89        1.91744   0.00001  -0.00005   0.00003  -0.00002   1.91742
   A90        1.91433   0.00001   0.00009   0.00002   0.00011   1.91443
   A91        1.99058  -0.00002  -0.00008   0.00001  -0.00006   1.99052
   A92        1.86614  -0.00001  -0.00006  -0.00002  -0.00009   1.86605
   A93        1.87800   0.00001   0.00004  -0.00002   0.00003   1.87802
   A94        1.89297   0.00000   0.00006  -0.00002   0.00004   1.89301
   A95        1.91711   0.00000  -0.00003   0.00001  -0.00002   1.91709
   A96        1.91249   0.00001   0.00005   0.00002   0.00007   1.91256
   A97        1.92014  -0.00002   0.00009  -0.00009  -0.00001   1.92013
   A98        1.88831   0.00000  -0.00002   0.00001  -0.00001   1.88830
   A99        1.92587   0.00001   0.00000  -0.00001  -0.00002   1.92585
   A100       1.89952   0.00000  -0.00008   0.00006  -0.00002   1.89950
   A101       2.07159   0.00004   0.00004   0.00005   0.00009   2.07168
   A102       2.07332   0.00000  -0.00010  -0.00004  -0.00015   2.07318
   A103       2.13615  -0.00004   0.00006   0.00000   0.00007   2.13621
   A104       2.55413  -0.00003  -0.00025   0.00000  -0.00025   2.55389
   A105       2.14760  -0.00001   0.00007   0.00013   0.00021   2.14781
   A106       2.08015  -0.00001   0.00006  -0.00006   0.00000   2.08014
   A107       2.03137   0.00001  -0.00006  -0.00002  -0.00008   2.03130
   A108       1.73217   0.00000   0.00005   0.00008   0.00013   1.73230
   A109       1.87281  -0.00001   0.00013  -0.00011   0.00003   1.87285
   A110       1.79846   0.00001   0.00014   0.00010   0.00024   1.79869
   A111       1.97297   0.00000   0.00063  -0.00010   0.00052   1.97349
   A112       1.88995  -0.00002  -0.00055  -0.00005  -0.00059   1.88935
   A113       2.14301   0.00001  -0.00033   0.00010  -0.00024   2.14277
    D1       -0.95917  -0.00001   0.00011  -0.00071  -0.00060  -0.95978
    D2        1.14359   0.00000   0.00009  -0.00069  -0.00060   1.14299
    D3       -3.09867  -0.00001   0.00017  -0.00072  -0.00055  -3.09922
    D4       -3.05479  -0.00001   0.00009  -0.00071  -0.00062  -3.05540
    D5       -0.95203   0.00000   0.00007  -0.00068  -0.00061  -0.95264
    D6        1.08890  -0.00001   0.00015  -0.00071  -0.00056   1.08834
    D7        1.13589  -0.00001   0.00004  -0.00071  -0.00067   1.13522
    D8       -3.04454   0.00000   0.00003  -0.00069  -0.00066  -3.04520
    D9       -1.00361  -0.00001   0.00010  -0.00071  -0.00061  -1.00422
   D10       -1.02800   0.00000  -0.00021  -0.00001  -0.00023  -1.02823
   D11        1.06712   0.00000  -0.00023  -0.00001  -0.00024   1.06688
   D12       -3.13311   0.00001  -0.00022  -0.00001  -0.00023  -3.13334
   D13        3.13179   0.00000  -0.00018  -0.00003  -0.00022   3.13157
   D14       -1.05628   0.00000  -0.00019  -0.00003  -0.00023  -1.05651
   D15        1.02668   0.00000  -0.00019  -0.00003  -0.00022   1.02646
   D16        1.11947   0.00000  -0.00024  -0.00003  -0.00027   1.11920
   D17       -3.06860   0.00000  -0.00025  -0.00003  -0.00028  -3.06888
   D18       -0.98564   0.00000  -0.00025  -0.00003  -0.00027  -0.98591
   D19       -1.35120   0.00001   0.00050  -0.00033   0.00017  -1.35103
   D20        1.75225   0.00000   0.00022   0.00003   0.00025   1.75250
   D21        2.81830   0.00001   0.00044  -0.00028   0.00016   2.81846
   D22       -0.36144   0.00000   0.00016   0.00008   0.00024  -0.36120
   D23        0.75637   0.00000   0.00052  -0.00036   0.00016   0.75653
   D24       -2.42337  -0.00001   0.00024   0.00000   0.00024  -2.42313
   D25        3.11652  -0.00005   0.00004  -0.00022  -0.00018   3.11635
   D26        0.01343  -0.00004   0.00032  -0.00058  -0.00026   0.01317
   D27        2.99705   0.00000  -0.00008  -0.00013  -0.00021   2.99684
   D28       -0.18530  -0.00001  -0.00037   0.00025  -0.00012  -0.18542
   D29       -1.47576  -0.00002  -0.00079  -0.00049  -0.00128  -1.47704
   D30        1.06389   0.00001  -0.00006  -0.00006  -0.00012   1.06378
   D31       -0.99274   0.00000  -0.00026  -0.00035  -0.00061  -0.99335
   D32        1.11499   0.00000  -0.00032  -0.00035  -0.00067   1.11432
   D33       -3.13723   0.00000  -0.00033  -0.00036  -0.00070  -3.13792
   D34       -3.08338   0.00000  -0.00022  -0.00034  -0.00056  -3.08393
   D35       -0.97565   0.00000  -0.00028  -0.00034  -0.00062  -0.97627
   D36        1.05532   0.00000  -0.00029  -0.00035  -0.00065   1.05468
   D37        1.12613   0.00000  -0.00015  -0.00033  -0.00047   1.12566
   D38       -3.04932   0.00000  -0.00021  -0.00033  -0.00053  -3.04986
   D39       -1.01835   0.00000  -0.00022  -0.00034  -0.00056  -1.01892
   D40        2.34438   0.00000   0.00240   0.00069   0.00310   2.34748
   D41       -0.79255   0.00000   0.00207   0.00051   0.00258  -0.78997
   D42        0.21959   0.00000   0.00245   0.00067   0.00312   0.22271
   D43       -2.91735   0.00000   0.00212   0.00049   0.00261  -2.91474
   D44       -1.80063   0.00001   0.00252   0.00072   0.00325  -1.79738
   D45        1.34562   0.00001   0.00219   0.00054   0.00273   1.34835
   D46        3.14075   0.00000  -0.00022  -0.00017  -0.00039   3.14036
   D47       -0.04073   0.00000   0.00006  -0.00009  -0.00003  -0.04076
   D48       -0.00490   0.00001   0.00007  -0.00002   0.00005  -0.00484
   D49        3.09681   0.00001   0.00035   0.00007   0.00042   3.09722
   D50        3.13855   0.00000   0.00029   0.00014   0.00043   3.13898
   D51        0.03083  -0.00001   0.00009  -0.00005   0.00004   0.03088
   D52        0.00053   0.00000   0.00004   0.00000   0.00004   0.00057
   D53       -3.10719  -0.00001  -0.00017  -0.00018  -0.00035  -3.10754
   D54        0.00756  -0.00001  -0.00016   0.00003  -0.00013   0.00743
   D55       -2.98009  -0.00002  -0.00149  -0.00018  -0.00166  -2.98175
   D56       -3.09777  -0.00001  -0.00041  -0.00005  -0.00045  -3.09822
   D57        0.19778  -0.00002  -0.00174  -0.00025  -0.00199   0.19579
   D58        0.00424  -0.00001  -0.00014   0.00002  -0.00012   0.00412
   D59       -3.13368  -0.00001   0.00043  -0.00014   0.00029  -3.13339
   D60        3.11175   0.00000   0.00007   0.00020   0.00027   3.11202
   D61       -0.02618   0.00000   0.00064   0.00004   0.00068  -0.02550
   D62       -0.00716   0.00002   0.00018  -0.00003   0.00015  -0.00701
   D63        2.98147   0.00002   0.00140   0.00017   0.00157   2.98304
   D64        3.13067   0.00001  -0.00040   0.00014  -0.00027   3.13040
   D65       -0.16388   0.00002   0.00081   0.00033   0.00115  -0.16273
   D66        2.01071   0.00001   0.00085  -0.00045   0.00040   2.01111
   D67       -0.04495   0.00001   0.00009  -0.00034  -0.00024  -0.04520
   D68       -2.32909  -0.00001   0.00032  -0.00045  -0.00013  -2.32922
   D69       -0.94872   0.00000  -0.00066  -0.00069  -0.00135  -0.95006
   D70       -3.00438   0.00000  -0.00142  -0.00057  -0.00199  -3.00637
   D71        0.99466  -0.00002  -0.00119  -0.00068  -0.00187   0.99279
   D72       -1.05689   0.00000  -0.00001  -0.00028  -0.00029  -1.05718
   D73        3.11911  -0.00001  -0.00010  -0.00031  -0.00041   3.11870
   D74        1.09026   0.00000  -0.00009  -0.00029  -0.00038   1.08987
   D75        1.04699   0.00000  -0.00005  -0.00024  -0.00029   1.04670
   D76       -1.06020   0.00000  -0.00014  -0.00027  -0.00041  -1.06061
   D77       -3.08905   0.00000  -0.00013  -0.00025  -0.00039  -3.08944
   D78        3.13595   0.00000  -0.00008  -0.00023  -0.00031   3.13563
   D79        1.02876   0.00000  -0.00017  -0.00026  -0.00043   1.02833
   D80       -1.00009   0.00000  -0.00016  -0.00024  -0.00041  -1.00050
   D81       -1.66560  -0.00001   0.00170  -0.00008   0.00162  -1.66397
   D82        1.37511   0.00000   0.00125   0.00019   0.00144   1.37655
   D83        0.44904   0.00000   0.00175  -0.00004   0.00171   0.45075
   D84       -2.79344   0.00001   0.00130   0.00023   0.00153  -2.79191
   D85        2.47717  -0.00001   0.00180  -0.00008   0.00172   2.47890
   D86       -0.76530   0.00000   0.00135   0.00019   0.00154  -0.76376
   D87        3.03938   0.00001  -0.00041   0.00044   0.00002   3.03940
   D88       -0.11863   0.00000  -0.00020   0.00025   0.00005  -0.11858
   D89       -0.01496   0.00000  -0.00002   0.00020   0.00018  -0.01477
   D90        3.11023   0.00000   0.00018   0.00002   0.00021   3.11043
   D91       -3.05537   0.00000   0.00033  -0.00030   0.00004  -3.05533
   D92        0.10121   0.00000   0.00099  -0.00026   0.00073   0.10194
   D93        0.00871   0.00000  -0.00001  -0.00009  -0.00010   0.00861
   D94       -3.11790   0.00000   0.00065  -0.00005   0.00059  -3.11730
   D95        0.01591  -0.00001   0.00005  -0.00025  -0.00020   0.01571
   D96       -2.75173  -0.00001  -0.00015   0.00009  -0.00005  -2.75178
   D97       -3.11061   0.00000  -0.00014  -0.00008  -0.00022  -3.11084
   D98        0.40493   0.00000  -0.00034   0.00026  -0.00007   0.40486
   D99        0.00093  -0.00001   0.00005  -0.00007  -0.00002   0.00091
   D100       3.12507   0.00000  -0.00005   0.00012   0.00006   3.12513
   D101       3.12753  -0.00001  -0.00062  -0.00010  -0.00072   3.12681
   D102      -0.03152   0.00000  -0.00071   0.00008  -0.00063  -0.03215
   D103      -0.01013   0.00001  -0.00006   0.00019   0.00013  -0.01000
   D104       2.76887   0.00000   0.00010  -0.00016  -0.00005   2.76882
   D105      -3.13401   0.00000   0.00004   0.00000   0.00005  -3.13396
   D106      -0.35500  -0.00001   0.00020  -0.00034  -0.00014  -0.35514
   D107       1.18886  -0.00001  -0.00062  -0.00059  -0.00122   1.18765
   D108      -3.11557  -0.00002  -0.00021  -0.00071  -0.00092  -3.11649
   D109      -0.68100  -0.00002  -0.00064  -0.00072  -0.00137  -0.68236
   D110      -1.51981   0.00000  -0.00083  -0.00020  -0.00103  -1.52085
   D111       0.45894  -0.00001  -0.00042  -0.00031  -0.00074   0.45821
   D112       2.89351  -0.00001  -0.00086  -0.00033  -0.00118   2.89233
   D113      -0.82312   0.00003   0.00041   0.00018   0.00059  -0.82253
   D114       1.84534   0.00002   0.00002  -0.00030  -0.00028   1.84506
   D115       2.93058   0.00000  -0.00028   0.00063   0.00036   2.93094
   D116       0.19301  -0.00001   0.00000   0.00099   0.00099   0.19400
   D117       2.89995  -0.00001   0.00059   0.00039   0.00098   2.90093
   D118       1.00827   0.00000   0.00016   0.00039   0.00056   1.00883
   D119      -1.30967   0.00001   0.00067   0.00050   0.00117  -1.30850
   D120      -0.70636   0.00000   0.00015  -0.00007   0.00007  -0.70629
   D121      -2.59805   0.00000  -0.00029  -0.00007  -0.00035  -2.59839
   D122       1.36721   0.00001   0.00023   0.00003   0.00026   1.36747
   D123       3.06762   0.00000   0.00086  -0.00033   0.00053   3.06815
   D124       1.02120   0.00000   0.00091  -0.00033   0.00058   1.02178
   D125      -1.10573   0.00000   0.00082  -0.00033   0.00050  -1.10523
   D126      -1.10498   0.00000   0.00079  -0.00034   0.00045  -1.10453
   D127       3.13178  -0.00001   0.00085  -0.00034   0.00051   3.13229
   D128       1.00485   0.00000   0.00075  -0.00033   0.00042   1.00527
   D129       0.97342   0.00000   0.00071  -0.00031   0.00040   0.97381
   D130      -1.07301   0.00000   0.00076  -0.00031   0.00045  -1.07255
   D131       3.08325   0.00000   0.00067  -0.00030   0.00037   3.08362
   D132      -1.14107   0.00000   0.00091  -0.00021   0.00070  -1.14037
   D133       3.06996   0.00000   0.00093  -0.00024   0.00068   3.07064
   D134       0.98222   0.00000   0.00094  -0.00028   0.00066   0.98288
   D135       0.99058   0.00000   0.00082  -0.00017   0.00065   0.99122
   D136      -1.08157   0.00000   0.00084  -0.00021   0.00063  -1.08095
   D137       3.11387   0.00000   0.00085  -0.00024   0.00061   3.11448
   D138       3.00346   0.00000   0.00080  -0.00022   0.00058   3.00404
   D139       0.93131   0.00000   0.00082  -0.00026   0.00056   0.93187
   D140      -1.15643   0.00000   0.00083  -0.00029   0.00054  -1.15589
   D141       1.23602   0.00002   0.00057   0.00061   0.00119   1.23721
   D142      -1.83736   0.00002   0.00058   0.00051   0.00109  -1.83627
   D143      -2.92909   0.00001   0.00059   0.00056   0.00115  -2.92794
   D144       0.28071   0.00001   0.00060   0.00046   0.00106   0.28176
   D145      -0.85960   0.00001   0.00051   0.00060   0.00111  -0.85848
   D146       2.35021   0.00001   0.00052   0.00050   0.00102   2.35123
   D147      -2.88215  -0.00002   0.00095   0.00061   0.00156  -2.88059
   D148       0.18864  -0.00002   0.00094   0.00071   0.00165   0.19029
   D149       2.83653  -0.00001   0.00023   0.00017   0.00040   2.83693
   D150      -0.06250  -0.00001  -0.00016  -0.00005  -0.00021  -0.06271
   D151      -0.23420  -0.00001   0.00024   0.00007   0.00031  -0.23390
   D152      -3.13323  -0.00001  -0.00015  -0.00016  -0.00031  -3.13354
   D153       1.67440  -0.00002  -0.00075  -0.00123  -0.00197   1.67243
   D154      -2.78503  -0.00002  -0.00081  -0.00111  -0.00193  -2.78696
   D155      -0.43437  -0.00003  -0.00084  -0.00124  -0.00208  -0.43645
         Item               Value     Threshold  Converged?
 Maximum Force            0.000120     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.006026     0.001800     NO 
 RMS     Displacement     0.001157     0.001200     YES
 Predicted change in Energy=-3.734439D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.146377    0.758278    0.977322
      2          6           0       -4.497445    1.506717   -0.329034
      3          6           0       -4.628369    0.586405   -1.578978
      4          6           0       -3.351747   -0.184982   -1.861044
      5          8           0       -2.371303    0.508985   -2.446082
      6          8           0       -3.218205   -1.398696   -1.520396
      7          6           0       -1.293625    5.024988    1.769053
      8          6           0       -0.689744    4.560860    0.424106
      9          6           0       -0.229318    3.131844    0.454421
     10          6           0       -0.394232    2.082584   -0.433594
     11          7           0        0.517712    2.597465    1.516586
     12          6           0        0.780090    1.280328    1.255691
     13          7           0        0.243468    0.938138    0.073937
     14          6           0        6.037776    1.241384    1.191999
     15          6           0        5.966723   -0.198283    0.607660
     16          6           0        4.732347   -0.422876   -0.220791
     17          6           0        3.495263   -0.966160    0.088279
     18          7           0        4.602306    0.029219   -1.543673
     19          6           0        3.331957   -0.231427   -1.984198
     20          7           0        2.630013   -0.830615   -1.009415
     21          1           0       -4.866909   -0.044481    1.179574
     22          1           0       -4.155111    1.447093    1.832089
     23          1           0       -3.148596    0.308395    0.912268
     24          1           0       -5.455019    2.030471   -0.205670
     25          1           0       -3.738518    2.275088   -0.531378
     26          1           0       -5.433242   -0.139450   -1.421997
     27          1           0       -4.868902    1.202572   -2.452869
     28          1           0       -2.130091    4.384379    2.072583
     29          1           0       -1.667927    6.051033    1.682442
     30          1           0       -0.549856    5.025930    2.578440
     31          1           0       -1.434044    4.662624   -0.373092
     32          1           0        0.146874    5.220971    0.151828
     33          1           0       -0.940563    2.057139   -1.363547
     34          1           0        0.788337    3.100465    2.351951
     35          1           0        1.332632    0.630952    1.914432
     36          1           0        6.056823    1.998728    0.398113
     37          1           0        5.173423    1.443793    1.835744
     38          1           0        6.946927    1.360472    1.792269
     39          1           0        5.973177   -0.923811    1.428762
     40          1           0        6.867111   -0.397790    0.010394
     41          1           0        3.181017   -1.446954    1.000739
     42          1           0        5.335554    0.465103   -2.089863
     43          1           0        2.958978    0.026544   -2.962597
     44          8           0       -0.265545   -0.675680   -2.675308
     45          1           0       -0.140119   -1.255056   -3.445982
     46          1           0       -1.409752   -0.063147   -2.632352
     47          6           0       -2.330868   -1.741744    3.197918
     48          1           0       -2.397951   -1.164060    2.271411
     49          1           0       -3.201636   -2.409714    3.245182
     50          1           0       -2.409501   -1.040105    4.037428
     51          6           0       -1.007988   -2.537173    3.287004
     52          1           0       -0.941881   -3.043205    4.258751
     53          1           0       -0.155979   -1.846260    3.227776
     54          6           0       -0.842487   -3.621682    2.178181
     55          1           0       -1.602556   -4.402325    2.304547
     56          1           0        0.144955   -4.088365    2.265448
     57          6           0       -0.963583   -2.985003    0.807258
     58          8           0       -0.009291   -2.219129    0.392372
     59          7           0       -2.087729   -3.173100    0.106626
     60          1           0       -2.360087   -2.575712   -0.700985
     61          1           0       -2.808003   -3.779096    0.481559
     62         30           0        0.555819   -0.847605   -0.935135
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1720570      0.1089133      0.0929874
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2967.2424027012 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19721 LenP2D=   74295.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000095    0.000056   -0.000210 Ang=   0.03 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48721984     A.U. after    7 cycles
            NFock=  7  Conv=0.99D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19721 LenP2D=   74295.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000005468   -0.000015350    0.000021708
      3        6           0.000000919    0.000015469   -0.000032621
      4        6           0.000013688   -0.000032059    0.000003225
      5        8           0.000009860    0.000011838   -0.000080371
      6        8          -0.000008842    0.000014030   -0.000019025
      7        6           0.000000000    0.000000000    0.000000000
      8        6          -0.000005663   -0.000013474   -0.000022107
      9        6           0.000022244   -0.000003440    0.000047873
     10        6           0.000010172   -0.000003670   -0.000009675
     11        7          -0.000039942    0.000030925   -0.000027336
     12        6          -0.000030991   -0.000055420   -0.000012129
     13        7           0.000026587    0.000034665   -0.000000991
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000001331   -0.000000843    0.000003427
     16        6          -0.000023130    0.000027446    0.000007193
     17        6           0.000001615    0.000015565   -0.000011516
     18        7           0.000013148   -0.000033718    0.000014228
     19        6          -0.000024899   -0.000005794    0.000012562
     20        7           0.000013756    0.000009419   -0.000037409
     21        1          -0.000001434   -0.000000353    0.000014114
     22        1           0.000002801    0.000004243    0.000002177
     23        1          -0.000011238   -0.000002608   -0.000000083
     24        1           0.000001815   -0.000005626   -0.000003843
     25        1          -0.000001246    0.000004540    0.000005457
     26        1          -0.000005818    0.000000624    0.000003436
     27        1           0.000003790   -0.000000391    0.000009946
     28        1           0.000001549    0.000004491   -0.000002931
     29        1          -0.000004024    0.000013642    0.000003902
     30        1          -0.000004257    0.000001141   -0.000006799
     31        1           0.000005707   -0.000001876    0.000001247
     32        1           0.000002038    0.000001420   -0.000004140
     33        1          -0.000000106    0.000009455    0.000003344
     34        1           0.000005491   -0.000002419    0.000002283
     35        1           0.000024571    0.000015935   -0.000009667
     36        1           0.000006100    0.000000856    0.000004118
     37        1           0.000013178   -0.000002836   -0.000006096
     38        1           0.000010716    0.000009339    0.000005350
     39        1           0.000001292    0.000000057   -0.000002863
     40        1          -0.000005350   -0.000002073    0.000000472
     41        1           0.000005093   -0.000005679   -0.000000403
     42        1          -0.000007489    0.000012843    0.000004454
     43        1           0.000004707   -0.000011387   -0.000002023
     44        8           0.000028381   -0.000008083   -0.000038005
     45        1          -0.000021232    0.000018102   -0.000007152
     46        1          -0.000021287   -0.000018469    0.000127956
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000003643    0.000006220   -0.000011784
     49        1          -0.000008616    0.000000799   -0.000006057
     50        1          -0.000000215    0.000001898    0.000003208
     51        6          -0.000018560    0.000009164   -0.000001078
     52        1           0.000002207   -0.000004962    0.000006010
     53        1           0.000007245    0.000001635   -0.000006154
     54        6           0.000006598   -0.000004294    0.000012173
     55        1          -0.000002133   -0.000007233    0.000001807
     56        1           0.000005385    0.000001967    0.000005110
     57        6           0.000000812    0.000034507   -0.000014607
     58        8          -0.000030343   -0.000083021   -0.000010467
     59        7           0.000047213   -0.000001701    0.000025735
     60        1          -0.000007423    0.000031935   -0.000014567
     61        1           0.000003157   -0.000008861    0.000010248
     62       30          -0.000020518    0.000005646    0.000020443
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000127956 RMS     0.000019211

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000064559 RMS     0.000011552
 Search for a local minimum.
 Step number 118 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   89   90   91   92   93
                                                     94   95   96   97   98
                                                     99  100  101  103  104
                                                    102  105  106  107  108
                                                    109  110  111  112  113
                                                    114  115  116  117  118
 DE= -1.25D-07 DEPred=-3.73D-07 R= 3.34D-01
 Trust test= 3.34D-01 RLast= 1.21D-02 DXMaxT set to 2.47D-01
 ITU=  0  0  0  0  1  1  1  1  1  1  1  1 -1  0  0 -1  1  1  1  1
 ITU= -1 -1 -1  0  1  1  0  0  0  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0  0 -1  0  0  0  0  0  0 -1  1  1  1  1  1  1  1
 ITU=  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1  1
 ITU=  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0  0
     Eigenvalues ---    0.00032   0.00044   0.00084   0.00114   0.00169
     Eigenvalues ---    0.00214   0.00236   0.00262   0.00293   0.00303
     Eigenvalues ---    0.00351   0.00373   0.00492   0.00746   0.01030
     Eigenvalues ---    0.01130   0.01274   0.01562   0.01614   0.01760
     Eigenvalues ---    0.01982   0.02075   0.02267   0.02361   0.02422
     Eigenvalues ---    0.02516   0.02694   0.02767   0.02969   0.03053
     Eigenvalues ---    0.03101   0.03358   0.03608   0.03839   0.03901
     Eigenvalues ---    0.04026   0.04134   0.04308   0.04365   0.04433
     Eigenvalues ---    0.04593   0.04657   0.04731   0.04932   0.05093
     Eigenvalues ---    0.05225   0.05284   0.05381   0.05411   0.05461
     Eigenvalues ---    0.05471   0.05513   0.05547   0.05574   0.05607
     Eigenvalues ---    0.05653   0.05792   0.06465   0.07358   0.08446
     Eigenvalues ---    0.08632   0.08797   0.08860   0.09063   0.09341
     Eigenvalues ---    0.09473   0.09663   0.10362   0.11596   0.12311
     Eigenvalues ---    0.12411   0.12453   0.12611   0.12946   0.13072
     Eigenvalues ---    0.13195   0.13882   0.14616   0.14950   0.15267
     Eigenvalues ---    0.15551   0.15759   0.15873   0.15925   0.15969
     Eigenvalues ---    0.15992   0.16000   0.16005   0.16024   0.16058
     Eigenvalues ---    0.16075   0.16094   0.16131   0.16187   0.16213
     Eigenvalues ---    0.16593   0.16737   0.16916   0.17368   0.18555
     Eigenvalues ---    0.19083   0.20389   0.20873   0.21610   0.22344
     Eigenvalues ---    0.22905   0.22972   0.23184   0.23739   0.24119
     Eigenvalues ---    0.24374   0.24647   0.25389   0.25888   0.26396
     Eigenvalues ---    0.27628   0.28189   0.29089   0.29388   0.29658
     Eigenvalues ---    0.29860   0.30449   0.31592   0.32719   0.32839
     Eigenvalues ---    0.33957   0.34654   0.35747   0.36691   0.36723
     Eigenvalues ---    0.36975   0.37014   0.37068   0.37155   0.37192
     Eigenvalues ---    0.37201   0.37214   0.37221   0.37228   0.37235
     Eigenvalues ---    0.37242   0.37247   0.37249   0.37263   0.37276
     Eigenvalues ---    0.37279   0.37312   0.37340   0.37396   0.37468
     Eigenvalues ---    0.37601   0.37781   0.38349   0.38821   0.39774
     Eigenvalues ---    0.42392   0.43749   0.44175   0.46868   0.47394
     Eigenvalues ---    0.47710   0.47765   0.48747   0.49869   0.50032
     Eigenvalues ---    0.50905   0.56232   0.57883   0.59890   0.60780
     Eigenvalues ---    0.61476   0.63201   0.68865   1.418531000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   118  117  116  115  114
 RFO step:  Lambda=-9.90406801D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.62402   -0.52930   -0.27999    0.10033    0.08494
 Iteration  1 RMS(Cart)=  0.00092211 RMS(Int)=  0.00000151
 Iteration  2 RMS(Cart)=  0.00000150 RMS(Int)=  0.00000051
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000051
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438  -0.00001   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105  -0.00001   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00001   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383   0.00000   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00001   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691  -0.00002   0.00000   0.00000   0.00000   3.25691
   X14       10.67115   0.00001   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00001   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00000   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00000   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00001   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752  -0.00001   0.00000   0.00000   0.00000   6.28752
    R1        2.92143   0.00000   0.00004  -0.00003   0.00001   2.92144
    R2        2.07396   0.00000   0.00002   0.00000   0.00002   2.07398
    R3        2.07454   0.00000  -0.00001   0.00001   0.00000   2.07454
    R4        2.07198  -0.00001  -0.00001  -0.00001  -0.00002   2.07196
    R5        2.94365   0.00002   0.00001   0.00002   0.00003   2.94369
    R6        2.07568   0.00000  -0.00001   0.00000  -0.00001   2.07567
    R7        2.07638   0.00000   0.00000   0.00001   0.00000   2.07639
    R8        2.86863   0.00000  -0.00004   0.00001  -0.00002   2.86861
    R9        2.06951   0.00000   0.00000   0.00000   0.00000   2.06951
   R10        2.07113  -0.00001   0.00000  -0.00001  -0.00001   2.07112
   R11        2.52484   0.00000   0.00002  -0.00003  -0.00001   2.52483
   R12        2.39554  -0.00002   0.00002  -0.00002   0.00000   2.39554
   R13        2.14350  -0.00002   0.00007  -0.00004   0.00003   2.14352
   R14        6.86653   0.00000  -0.00091   0.00054  -0.00037   6.86616
   R15        2.92082   0.00002  -0.00009   0.00004  -0.00005   2.92077
   R16        2.07198   0.00000   0.00001   0.00000   0.00001   2.07199
   R17        2.07041   0.00001   0.00002   0.00000   0.00002   2.07043
   R18        2.07724  -0.00001  -0.00001   0.00001   0.00001   2.07725
   R19        2.83774   0.00000   0.00001   0.00002   0.00003   2.83777
   R20        2.06997   0.00000   0.00002   0.00000   0.00001   2.06999
   R21        2.07854   0.00000  -0.00001   0.00001   0.00001   2.07854
   R22        2.61624   0.00001   0.00002   0.00001   0.00003   2.61627
   R23        2.65357  -0.00004  -0.00009  -0.00003  -0.00011   2.65346
   R24        2.65505   0.00001  -0.00003   0.00000  -0.00003   2.65503
   R25        2.03875   0.00000  -0.00001  -0.00001  -0.00001   2.03874
   R26        2.58538   0.00002  -0.00004   0.00005   0.00001   2.58539
   R27        1.91234   0.00000  -0.00001   0.00000   0.00000   1.91234
   R28        2.53646  -0.00002   0.00001  -0.00001   0.00000   2.53646
   R29        2.03612  -0.00001   0.00001  -0.00001   0.00000   2.03612
   R30        3.92075   0.00002  -0.00012   0.00012   0.00001   3.92075
   R31        2.93920   0.00000   0.00003  -0.00003   0.00001   2.93921
   R32        2.07370   0.00000  -0.00002   0.00000  -0.00001   2.07369
   R33        2.07223  -0.00001  -0.00002   0.00000  -0.00002   2.07221
   R34        2.07101   0.00001   0.00002   0.00000   0.00002   2.07103
   R35        2.84117   0.00001   0.00001   0.00000   0.00001   2.84118
   R36        2.07064   0.00000  -0.00001   0.00000  -0.00001   2.07064
   R37        2.07632   0.00000   0.00000   0.00000   0.00000   2.07631
   R38        2.61920  -0.00001   0.00000  -0.00001  -0.00001   2.61919
   R39        2.65324  -0.00001   0.00000  -0.00001  -0.00002   2.65323
   R40        2.65368   0.00000  -0.00001   0.00000  -0.00001   2.65366
   R41        2.03749   0.00000   0.00000   0.00000  -0.00001   2.03748
   R42        2.58816   0.00001  -0.00002   0.00002   0.00000   2.58816
   R43        1.91411   0.00000   0.00000   0.00000   0.00000   1.91410
   R44        2.53671  -0.00003  -0.00001  -0.00002  -0.00003   2.53668
   R45        2.03786   0.00000   0.00000   0.00000   0.00000   2.03786
   R46        3.92230  -0.00001   0.00013  -0.00005   0.00008   3.92238
   R47        1.83736   0.00000  -0.00004   0.00000  -0.00004   1.83733
   R48        2.45392  -0.00001   0.00000  -0.00009  -0.00008   2.45384
   R49        3.65084   0.00000  -0.00006  -0.00005  -0.00011   3.65073
   R50        2.06719   0.00001  -0.00001   0.00003   0.00002   2.06720
   R51        2.07582   0.00001   0.00002   0.00002   0.00004   2.07586
   R52        2.07290   0.00000  -0.00001   0.00002   0.00001   2.07291
   R53        2.92185   0.00000   0.00000   0.00002   0.00003   2.92187
   R54        2.07417   0.00001   0.00000   0.00003   0.00003   2.07419
   R55        2.07594   0.00001   0.00001   0.00004   0.00004   2.07598
   R56        2.94763   0.00000  -0.00003   0.00005   0.00001   2.94765
   R57        2.07274   0.00001   0.00001   0.00001   0.00003   2.07277
   R58        2.07048   0.00000   0.00000   0.00001   0.00001   2.07049
   R59        2.86557   0.00001   0.00002   0.00006   0.00008   2.86565
   R60        2.44160  -0.00005  -0.00010   0.00000  -0.00010   2.44150
   R61        2.52826  -0.00005  -0.00001  -0.00001  -0.00002   2.52824
   R62        3.76179   0.00002   0.00020  -0.00003   0.00017   3.76196
   R63        1.96685   0.00003   0.00008   0.00001   0.00009   1.96694
   R64        1.91469   0.00001   0.00000   0.00001   0.00001   1.91471
    A1        1.93987   0.00002  -0.00001   0.00004   0.00003   1.93989
    A2        1.93090  -0.00001   0.00003  -0.00003   0.00000   1.93090
    A3        1.93388   0.00000  -0.00005   0.00003  -0.00001   1.93387
    A4        1.88624  -0.00001   0.00000  -0.00002  -0.00002   1.88622
    A5        1.88416  -0.00001   0.00000  -0.00002  -0.00003   1.88413
    A6        1.88692   0.00000   0.00004   0.00000   0.00003   1.88696
    A7        1.99448   0.00004  -0.00002   0.00007   0.00005   1.99452
    A8        1.91125  -0.00001   0.00000  -0.00001  -0.00001   1.91125
    A9        1.91486  -0.00002  -0.00001  -0.00003  -0.00004   1.91482
   A10        1.87399  -0.00001   0.00002   0.00000   0.00002   1.87400
   A11        1.90015  -0.00001   0.00000  -0.00002  -0.00002   1.90013
   A12        1.86438   0.00001   0.00002  -0.00002   0.00000   1.86438
   A13        1.95912  -0.00002  -0.00005  -0.00003  -0.00008   1.95905
   A14        1.91594   0.00000   0.00001   0.00000   0.00001   1.91595
   A15        1.90298   0.00000   0.00001  -0.00001  -0.00001   1.90297
   A16        1.88379   0.00001   0.00001   0.00003   0.00004   1.88383
   A17        1.89874   0.00001   0.00003   0.00000   0.00003   1.89877
   A18        1.90247   0.00000   0.00000   0.00002   0.00001   1.90248
   A19        2.02034  -0.00002   0.00002  -0.00002   0.00001   2.02035
   A20        2.12373   0.00001   0.00002   0.00001   0.00003   2.12377
   A21        2.13845   0.00001  -0.00005   0.00000  -0.00005   2.13840
   A22        2.01749   0.00000  -0.00007   0.00002  -0.00005   2.01744
   A23        1.47966  -0.00002   0.00006  -0.00016  -0.00010   1.47955
   A24        1.94283   0.00000   0.00005  -0.00001   0.00004   1.94286
   A25        1.92400   0.00001   0.00000   0.00000   0.00000   1.92400
   A26        1.95694   0.00000   0.00003  -0.00001   0.00002   1.95696
   A27        1.88432   0.00000  -0.00004   0.00001  -0.00003   1.88429
   A28        1.88900   0.00000   0.00002   0.00000   0.00002   1.88902
   A29        1.86352   0.00000  -0.00006   0.00001  -0.00005   1.86347
   A30        1.96924   0.00001   0.00007   0.00007   0.00013   1.96937
   A31        1.91762   0.00000   0.00000   0.00001   0.00001   1.91763
   A32        1.90961   0.00000   0.00005  -0.00005   0.00000   1.90961
   A33        1.88750   0.00000  -0.00005   0.00001  -0.00005   1.88745
   A34        1.92079   0.00000  -0.00002  -0.00004  -0.00005   1.92074
   A35        1.85555   0.00000  -0.00005   0.00000  -0.00005   1.85550
   A36        2.30736  -0.00001  -0.00018  -0.00004  -0.00022   2.30715
   A37        2.14186   0.00001   0.00017   0.00005   0.00021   2.14207
   A38        1.83395   0.00000   0.00001   0.00000   0.00001   1.83396
   A39        1.90877   0.00000  -0.00002   0.00001  -0.00001   1.90875
   A40        2.25375  -0.00001  -0.00009   0.00001  -0.00008   2.25367
   A41        2.12000   0.00001   0.00012  -0.00002   0.00010   2.12010
   A42        1.90091   0.00000   0.00002   0.00000   0.00003   1.90094
   A43        2.18649   0.00000   0.00002   0.00002   0.00004   2.18653
   A44        2.19525  -0.00001  -0.00003  -0.00002  -0.00005   2.19520
   A45        1.91417   0.00000  -0.00001  -0.00001  -0.00002   1.91414
   A46        2.16758  -0.00001   0.00006  -0.00006   0.00000   2.16758
   A47        2.20143   0.00001  -0.00004   0.00007   0.00002   2.20145
   A48        1.86695  -0.00001   0.00000   0.00000   0.00000   1.86695
   A49        2.20648   0.00003  -0.00012   0.00003  -0.00010   2.20638
   A50        2.19869  -0.00002   0.00035  -0.00004   0.00031   2.19900
   A51        1.94745   0.00000  -0.00003   0.00001  -0.00002   1.94743
   A52        1.93413   0.00000   0.00001   0.00001   0.00002   1.93415
   A53        1.92224   0.00001   0.00000   0.00001   0.00001   1.92225
   A54        1.88703   0.00000   0.00002  -0.00001   0.00001   1.88704
   A55        1.88269  -0.00001   0.00002  -0.00003  -0.00002   1.88267
   A56        1.88840   0.00000   0.00000   0.00000   0.00000   1.88840
   A57        1.96361   0.00002  -0.00001   0.00006   0.00004   1.96366
   A58        1.90825   0.00000   0.00004  -0.00001   0.00003   1.90828
   A59        1.91225  -0.00001  -0.00003   0.00000  -0.00003   1.91223
   A60        1.89530  -0.00001   0.00004  -0.00002   0.00002   1.89532
   A61        1.92425  -0.00001  -0.00002  -0.00003  -0.00005   1.92420
   A62        1.85698   0.00000  -0.00001  -0.00001  -0.00002   1.85696
   A63        2.30294   0.00002   0.00001   0.00001   0.00002   2.30297
   A64        2.14971   0.00000  -0.00001   0.00002   0.00001   2.14972
   A65        1.82725  -0.00001   0.00000  -0.00001  -0.00001   1.82724
   A66        1.91538   0.00001  -0.00001   0.00001   0.00000   1.91538
   A67        2.24419  -0.00001   0.00000  -0.00001  -0.00001   2.24418
   A68        2.12350   0.00000   0.00000   0.00001   0.00001   2.12351
   A69        1.90465   0.00001   0.00000   0.00001   0.00001   1.90466
   A70        2.18901   0.00000  -0.00001   0.00001  -0.00001   2.18900
   A71        2.18941   0.00000   0.00001  -0.00002  -0.00001   2.18940
   A72        1.91389   0.00000   0.00000  -0.00002  -0.00002   1.91387
   A73        2.17378   0.00000  -0.00001   0.00000  -0.00001   2.17377
   A74        2.19537   0.00000   0.00001   0.00002   0.00003   2.19540
   A75        1.86348   0.00000   0.00000   0.00001   0.00001   1.86349
   A76        2.19812  -0.00003  -0.00019  -0.00010  -0.00029   2.19783
   A77        2.15580   0.00003   0.00005   0.00012   0.00017   2.15597
   A78        2.00531   0.00000  -0.00024  -0.00006  -0.00031   2.00500
   A79        2.22193   0.00002   0.00029   0.00002   0.00031   2.22224
   A80        1.96795  -0.00002  -0.00023   0.00006  -0.00017   1.96778
   A81        1.04052   0.00003   0.00075  -0.00021   0.00055   1.04107
   A82        3.00226   0.00006   0.00054   0.00019   0.00073   3.00299
   A83        1.88489   0.00000  -0.00005   0.00001  -0.00004   1.88485
   A84        1.88181   0.00000   0.00001  -0.00001   0.00000   1.88181
   A85        1.95298  -0.00001   0.00006  -0.00005   0.00001   1.95299
   A86        1.87465   0.00000   0.00002  -0.00001   0.00000   1.87465
   A87        1.94219   0.00001  -0.00006   0.00007   0.00001   1.94220
   A88        1.92442   0.00000   0.00002   0.00000   0.00002   1.92444
   A89        1.91742   0.00001   0.00000   0.00000   0.00000   1.91742
   A90        1.91443   0.00000   0.00004  -0.00001   0.00002   1.91446
   A91        1.99052  -0.00001  -0.00003   0.00002  -0.00001   1.99051
   A92        1.86605   0.00000  -0.00004   0.00001  -0.00003   1.86602
   A93        1.87802   0.00000   0.00002  -0.00001   0.00001   1.87804
   A94        1.89301   0.00000   0.00001  -0.00001   0.00000   1.89301
   A95        1.91709   0.00000   0.00001  -0.00004  -0.00003   1.91706
   A96        1.91256   0.00001   0.00003  -0.00002   0.00001   1.91258
   A97        1.92013  -0.00003   0.00000   0.00004   0.00004   1.92017
   A98        1.88830   0.00000  -0.00002   0.00001  -0.00001   1.88829
   A99        1.92585   0.00001  -0.00002   0.00003   0.00001   1.92586
   A100       1.89950   0.00001   0.00000  -0.00002  -0.00002   1.89948
   A101       2.07168   0.00002   0.00004   0.00005   0.00008   2.07177
   A102       2.07318   0.00000  -0.00007   0.00000  -0.00007   2.07310
   A103       2.13621  -0.00002   0.00003  -0.00004  -0.00001   2.13620
   A104       2.55389   0.00000  -0.00002  -0.00013  -0.00015   2.55373
   A105       2.14781   0.00000   0.00013   0.00005   0.00018   2.14799
   A106       2.08014  -0.00001  -0.00002  -0.00004  -0.00006   2.08009
   A107       2.03130   0.00001  -0.00005   0.00000  -0.00005   2.03125
   A108       1.73230   0.00000  -0.00006  -0.00001  -0.00007   1.73224
   A109       1.87285  -0.00001   0.00009  -0.00009   0.00001   1.87285
   A110       1.79869   0.00001   0.00014   0.00019   0.00033   1.79902
   A111       1.97349   0.00000   0.00057  -0.00008   0.00049   1.97398
   A112       1.88935  -0.00001  -0.00030  -0.00016  -0.00046   1.88889
   A113       2.14277   0.00001  -0.00040   0.00015  -0.00025   2.14252
    D1       -0.95978   0.00000  -0.00048  -0.00046  -0.00094  -0.96072
    D2        1.14299   0.00000  -0.00048  -0.00042  -0.00089   1.14210
    D3       -3.09922  -0.00001  -0.00046  -0.00046  -0.00092  -3.10014
    D4       -3.05540   0.00000  -0.00049  -0.00044  -0.00094  -3.05634
    D5       -0.95264   0.00000  -0.00049  -0.00040  -0.00089  -0.95353
    D6        1.08834  -0.00001  -0.00047  -0.00044  -0.00091   1.08743
    D7        1.13522   0.00000  -0.00053  -0.00044  -0.00097   1.13425
    D8       -3.04520   0.00000  -0.00052  -0.00040  -0.00092  -3.04612
    D9       -1.00422  -0.00001  -0.00050  -0.00044  -0.00094  -1.00517
   D10       -1.02823   0.00000  -0.00008  -0.00017  -0.00025  -1.02847
   D11        1.06688   0.00000  -0.00010  -0.00015  -0.00025   1.06664
   D12       -3.13334   0.00000  -0.00009  -0.00014  -0.00023  -3.13357
   D13        3.13157   0.00000  -0.00008  -0.00020  -0.00028   3.13129
   D14       -1.05651   0.00000  -0.00010  -0.00018  -0.00028  -1.05679
   D15        1.02646   0.00000  -0.00009  -0.00017  -0.00026   1.02619
   D16        1.11920   0.00000  -0.00011  -0.00017  -0.00028   1.11892
   D17       -3.06888   0.00000  -0.00013  -0.00015  -0.00028  -3.06916
   D18       -0.98591   0.00000  -0.00012  -0.00014  -0.00026  -0.98618
   D19       -1.35103   0.00000   0.00016  -0.00020  -0.00003  -1.35106
   D20        1.75250   0.00000   0.00008  -0.00047  -0.00039   1.75210
   D21        2.81846   0.00001   0.00018  -0.00020  -0.00002   2.81844
   D22       -0.36120   0.00000   0.00009  -0.00047  -0.00038  -0.36158
   D23        0.75653   0.00000   0.00016  -0.00023  -0.00007   0.75646
   D24       -2.42313  -0.00001   0.00007  -0.00051  -0.00043  -2.42356
   D25        3.11635  -0.00004  -0.00021  -0.00038  -0.00059   3.11576
   D26        0.01317  -0.00004  -0.00013  -0.00010  -0.00023   0.01294
   D27        2.99684   0.00001  -0.00010   0.00027   0.00017   2.99701
   D28       -0.18542   0.00000  -0.00019  -0.00003  -0.00022  -0.18563
   D29       -1.47704  -0.00001  -0.00244  -0.00064  -0.00308  -1.48012
   D30        1.06378   0.00000  -0.00011   0.00040   0.00030   1.06407
   D31       -0.99335   0.00000  -0.00035   0.00001  -0.00034  -0.99369
   D32        1.11432   0.00000  -0.00038   0.00008  -0.00031   1.11401
   D33       -3.13792   0.00000  -0.00041   0.00005  -0.00036  -3.13828
   D34       -3.08393   0.00000  -0.00033   0.00001  -0.00033  -3.08426
   D35       -0.97627   0.00000  -0.00036   0.00007  -0.00029  -0.97656
   D36        1.05468   0.00000  -0.00039   0.00005  -0.00035   1.05433
   D37        1.12566   0.00000  -0.00028   0.00000  -0.00027   1.12539
   D38       -3.04986   0.00000  -0.00031   0.00007  -0.00024  -3.05010
   D39       -1.01892   0.00000  -0.00034   0.00004  -0.00029  -1.01921
   D40        2.34748   0.00000   0.00224   0.00004   0.00228   2.34976
   D41       -0.78997   0.00000   0.00185  -0.00002   0.00184  -0.78813
   D42        0.22271   0.00000   0.00224  -0.00003   0.00222   0.22493
   D43       -2.91474   0.00000   0.00186  -0.00008   0.00178  -2.91296
   D44       -1.79738   0.00000   0.00234  -0.00001   0.00233  -1.79505
   D45        1.34835   0.00000   0.00195  -0.00006   0.00189   1.35024
   D46        3.14036   0.00000  -0.00033  -0.00006  -0.00039   3.13997
   D47       -0.04076   0.00000  -0.00005  -0.00016  -0.00021  -0.04097
   D48       -0.00484   0.00000   0.00001  -0.00002  -0.00001  -0.00485
   D49        3.09722   0.00000   0.00028  -0.00011   0.00018   3.09740
   D50        3.13898   0.00000   0.00035   0.00004   0.00039   3.13937
   D51        0.03088   0.00000  -0.00002  -0.00004  -0.00006   0.03082
   D52        0.00057   0.00000   0.00005   0.00000   0.00005   0.00062
   D53       -3.10754   0.00000  -0.00032  -0.00008  -0.00040  -3.10793
   D54        0.00743  -0.00001  -0.00007   0.00003  -0.00004   0.00739
   D55       -2.98175  -0.00001  -0.00166   0.00010  -0.00156  -2.98331
   D56       -3.09822   0.00000  -0.00031   0.00011  -0.00020  -3.09842
   D57        0.19579   0.00000  -0.00191   0.00019  -0.00172   0.19407
   D58        0.00412   0.00000  -0.00010   0.00002  -0.00008   0.00405
   D59       -3.13339  -0.00001   0.00007  -0.00020  -0.00013  -3.13352
   D60        3.11202   0.00000   0.00028   0.00009   0.00037   3.11239
   D61       -0.02550   0.00000   0.00045  -0.00013   0.00032  -0.02518
   D62       -0.00701   0.00001   0.00010  -0.00003   0.00007  -0.00694
   D63        2.98304   0.00001   0.00163  -0.00010   0.00153   2.98457
   D64        3.13040   0.00001  -0.00007   0.00020   0.00013   3.13053
   D65       -0.16273   0.00002   0.00146   0.00013   0.00159  -0.16114
   D66        2.01111   0.00000   0.00131  -0.00030   0.00101   2.01212
   D67       -0.04520   0.00001   0.00068  -0.00018   0.00050  -0.04470
   D68       -2.32922   0.00000   0.00101  -0.00042   0.00059  -2.32862
   D69       -0.95006   0.00000  -0.00053  -0.00021  -0.00075  -0.95081
   D70       -3.00637   0.00000  -0.00117  -0.00009  -0.00126  -3.00763
   D71        0.99279  -0.00001  -0.00083  -0.00033  -0.00117   0.99162
   D72       -1.05718   0.00000  -0.00025   0.00013  -0.00013  -1.05731
   D73        3.11870   0.00000  -0.00032   0.00012  -0.00020   3.11850
   D74        1.08987   0.00000  -0.00031   0.00013  -0.00018   1.08969
   D75        1.04670   0.00000  -0.00025   0.00013  -0.00012   1.04658
   D76       -1.06061   0.00000  -0.00032   0.00013  -0.00019  -1.06080
   D77       -3.08944   0.00000  -0.00031   0.00014  -0.00017  -3.08961
   D78        3.13563   0.00000  -0.00025   0.00015  -0.00010   3.13553
   D79        1.02833   0.00000  -0.00032   0.00014  -0.00018   1.02815
   D80       -1.00050   0.00000  -0.00031   0.00015  -0.00015  -1.00065
   D81       -1.66397  -0.00001   0.00047  -0.00030   0.00017  -1.66381
   D82        1.37655   0.00000   0.00049   0.00004   0.00053   1.37708
   D83        0.45075   0.00000   0.00054  -0.00029   0.00025   0.45100
   D84       -2.79191   0.00001   0.00056   0.00005   0.00061  -2.79130
   D85        2.47890  -0.00001   0.00053  -0.00033   0.00021   2.47911
   D86       -0.76376   0.00000   0.00056   0.00001   0.00057  -0.76319
   D87        3.03940   0.00001   0.00010   0.00017   0.00027   3.03967
   D88       -0.11858   0.00000   0.00011   0.00016   0.00027  -0.11831
   D89       -0.01477   0.00000   0.00008  -0.00012  -0.00004  -0.01481
   D90        3.11043  -0.00001   0.00009  -0.00013  -0.00004   3.11039
   D91       -3.05533  -0.00001  -0.00006  -0.00020  -0.00026  -3.05559
   D92        0.10194  -0.00001   0.00036  -0.00043  -0.00006   0.10188
   D93        0.00861   0.00000  -0.00004   0.00006   0.00002   0.00863
   D94       -3.11730   0.00000   0.00038  -0.00017   0.00022  -3.11708
   D95        0.01571   0.00000  -0.00009   0.00014   0.00005   0.01576
   D96       -2.75178   0.00000   0.00026   0.00003   0.00029  -2.75149
   D97       -3.11084   0.00001  -0.00010   0.00015   0.00005  -3.11078
   D98        0.40486   0.00000   0.00025   0.00004   0.00029   0.40515
   D99        0.00091   0.00000  -0.00001   0.00003   0.00001   0.00092
   D100       3.12513   0.00000   0.00007   0.00000   0.00007   3.12520
   D101       3.12681   0.00000  -0.00044   0.00025  -0.00019   3.12663
   D102      -0.03215   0.00001  -0.00035   0.00022  -0.00013  -0.03227
   D103      -0.01000   0.00000   0.00006  -0.00010  -0.00004  -0.01004
   D104       2.76882  -0.00001  -0.00034  -0.00005  -0.00039   2.76842
   D105      -3.13396   0.00000  -0.00003  -0.00007  -0.00010  -3.13406
   D106      -0.35514  -0.00001  -0.00042  -0.00002  -0.00045  -0.35559
   D107       1.18765   0.00000  -0.00072  -0.00002  -0.00074   1.18690
   D108      -3.11649  -0.00002  -0.00044  -0.00015  -0.00059  -3.11708
   D109      -0.68236  -0.00001  -0.00077  -0.00018  -0.00095  -0.68331
   D110      -1.52085   0.00000  -0.00030  -0.00011  -0.00041  -1.52126
   D111       0.45821  -0.00002  -0.00002  -0.00024  -0.00026   0.45794
   D112       2.89233  -0.00001  -0.00035  -0.00027  -0.00062   2.89171
   D113      -0.82253   0.00002   0.00061   0.00000   0.00061  -0.82192
   D114       1.84506   0.00003   0.00007   0.00006   0.00014   1.84520
   D115       2.93094   0.00001   0.00153   0.00114   0.00268   2.93361
   D116       0.19400  -0.00001   0.00185   0.00109   0.00294   0.19694
   D117       2.90093   0.00000   0.00047  -0.00012   0.00035   2.90127
   D118       1.00883   0.00001   0.00022  -0.00003   0.00019   1.00902
   D119      -1.30850   0.00001   0.00047   0.00016   0.00063  -1.30787
   D120      -0.70629   0.00001  -0.00006  -0.00009  -0.00015  -0.70645
   D121      -2.59839   0.00002  -0.00031   0.00000  -0.00031  -2.59870
   D122       1.36747   0.00002  -0.00007   0.00020   0.00013   1.36760
   D123       3.06815   0.00000   0.00026  -0.00038  -0.00012   3.06803
   D124       1.02178  -0.00001   0.00030  -0.00039  -0.00010   1.02169
   D125      -1.10523   0.00000   0.00027  -0.00038  -0.00011  -1.10534
   D126      -1.10453   0.00000   0.00020  -0.00036  -0.00016  -1.10469
   D127       3.13229  -0.00001   0.00023  -0.00037  -0.00014   3.13215
   D128       1.00527   0.00000   0.00021  -0.00036  -0.00015   1.00512
   D129       0.97381   0.00000   0.00020  -0.00034  -0.00014   0.97367
   D130      -1.07255   0.00000   0.00023  -0.00035  -0.00012  -1.07267
   D131       3.08362   0.00000   0.00021  -0.00033  -0.00013   3.08349
   D132      -1.14037   0.00000   0.00031  -0.00019   0.00012  -1.14026
   D133       3.07064   0.00000   0.00031  -0.00017   0.00014   3.07078
   D134       0.98288  -0.00001   0.00029  -0.00016   0.00013   0.98302
   D135       0.99122   0.00000   0.00031  -0.00018   0.00012   0.99135
   D136      -1.08095   0.00000   0.00030  -0.00016   0.00014  -1.08080
   D137       3.11448   0.00000   0.00029  -0.00015   0.00014   3.11462
   D138       3.00404   0.00000   0.00027  -0.00018   0.00009   3.00413
   D139       0.93187   0.00000   0.00027  -0.00015   0.00011   0.93198
   D140      -1.15589   0.00000   0.00026  -0.00015   0.00011  -1.15578
   D141       1.23721   0.00001   0.00027   0.00077   0.00103   1.23824
   D142      -1.83627   0.00002   0.00032   0.00078   0.00110  -1.83517
   D143      -2.92794   0.00000   0.00027   0.00076   0.00103  -2.92692
   D144       0.28176   0.00001   0.00031   0.00078   0.00109   0.28285
   D145      -0.85848   0.00001   0.00024   0.00077   0.00101  -0.85747
   D146       2.35123   0.00001   0.00028   0.00079   0.00107   2.35230
   D147      -2.88059   0.00001  -0.00020   0.00116   0.00096  -2.87963
   D148       0.19029   0.00001  -0.00025   0.00115   0.00090   0.19119
   D149       2.83693  -0.00002   0.00014  -0.00002   0.00012   2.83705
   D150      -0.06271   0.00000  -0.00020  -0.00006  -0.00026  -0.06298
   D151      -0.23390  -0.00001   0.00019  -0.00001   0.00018  -0.23371
   D152      -3.13354   0.00000  -0.00015  -0.00005  -0.00020  -3.13374
   D153       1.67243   0.00000   0.00021  -0.00144  -0.00123   1.67120
   D154      -2.78696   0.00000   0.00011  -0.00143  -0.00132  -2.78828
   D155      -0.43645   0.00000   0.00022  -0.00159  -0.00137  -0.43781
         Item               Value     Threshold  Converged?
 Maximum Force            0.000064     0.000450     YES
 RMS     Force            0.000012     0.000300     YES
 Maximum Displacement     0.005095     0.001800     NO 
 RMS     Displacement     0.000923     0.001200     YES
 Predicted change in Energy=-2.149108D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.146809    0.757072    0.977361
      2          6           0       -4.497555    1.505621   -0.329024
      3          6           0       -4.628641    0.585403   -1.579042
      4          6           0       -3.352063   -0.186019   -1.861152
      5          8           0       -2.371605    0.507913   -2.446194
      6          8           0       -3.218376   -1.399633   -1.520206
      7          6           0       -1.295482    5.024790    1.768785
      8          6           0       -0.692926    4.560138    0.423455
      9          6           0       -0.231231    3.131521    0.454092
     10          6           0       -0.394585    2.082329   -0.434320
     11          7           0        0.515774    2.597655    1.516451
     12          6           0        0.779746    1.280874    1.255326
     13          7           0        0.244058    0.938431    0.073224
     14          6           0        6.037178    1.243538    1.192309
     15          6           0        5.966648   -0.196358    0.608463
     16          6           0        4.732572   -0.421622   -0.220263
     17          6           0        3.495493   -0.964978    0.088671
     18          7           0        4.603005    0.029385   -1.543554
     19          6           0        3.332920   -0.231917   -1.984448
     20          7           0        2.630697   -0.830479   -1.009500
     21          1           0       -4.868119   -0.044885    1.180068
     22          1           0       -4.154495    1.446070    1.831987
     23          1           0       -3.149555    0.306092    0.912009
     24          1           0       -5.454967    2.029676   -0.205720
     25          1           0       -3.738361    2.273757   -0.531272
     26          1           0       -5.433566   -0.140397   -1.422073
     27          1           0       -4.869155    1.201663   -2.452866
     28          1           0       -2.131272    4.383957    2.073723
     29          1           0       -1.670435    6.050591    1.681959
     30          1           0       -0.550772    5.026702    2.577311
     31          1           0       -1.438300    4.660714   -0.372899
     32          1           0        0.142797    5.220738    0.149609
     33          1           0       -0.940305    2.056703   -1.364620
     34          1           0        0.785730    3.100766    2.351964
     35          1           0        1.332744    0.631951    1.914134
     36          1           0        6.056383    2.000577    0.398145
     37          1           0        5.172553    1.446018    1.835646
     38          1           0        6.946089    1.363050    1.792881
     39          1           0        5.973132   -0.921615    1.429800
     40          1           0        6.867234   -0.395806    0.011479
     41          1           0        3.180975   -1.445161    1.001356
     42          1           0        5.336439    0.464865   -2.089814
     43          1           0        2.960353    0.025136   -2.963244
     44          8           0       -0.265531   -0.676272   -2.675353
     45          1           0       -0.140643   -1.255803   -3.445974
     46          1           0       -1.409888   -0.064144   -2.631931
     47          6           0       -2.330549   -1.742149    3.198245
     48          1           0       -2.398006   -1.164537    2.271708
     49          1           0       -3.200875   -2.410734    3.245456
     50          1           0       -2.409735   -1.040541    4.037737
     51          6           0       -1.007107   -2.536661    3.287417
     52          1           0       -0.940630   -3.042523    4.259243
     53          1           0       -0.155542   -1.845173    3.228101
     54          6           0       -0.840884   -3.621198    2.178719
     55          1           0       -1.600514   -4.402278    2.305150
     56          1           0        0.146825   -4.087304    2.266100
     57          6           0       -0.962252   -2.984773    0.807653
     58          8           0       -0.007937   -2.219338    0.392176
     59          7           0       -2.086767   -3.172638    0.107575
     60          1           0       -2.359381   -2.575501   -0.700198
     61          1           0       -2.806973   -3.778464    0.482927
     62         30           0        0.556453   -0.847522   -0.935471
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1720631      0.1089023      0.0929868
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2967.2174380218 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19720 LenP2D=   74293.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000076    0.000015   -0.000154 Ang=   0.02 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48721993     A.U. after    7 cycles
            NFock=  7  Conv=0.86D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19720 LenP2D=   74293.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000010076   -0.000016433    0.000024434
      3        6          -0.000006504    0.000011781   -0.000036275
      4        6           0.000030971   -0.000009942    0.000033090
      5        8           0.000005905    0.000006442   -0.000066930
      6        8          -0.000015412   -0.000000340   -0.000017487
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000000928   -0.000010197   -0.000018727
      9        6           0.000007233   -0.000003811   -0.000001452
     10        6           0.000017970    0.000010066    0.000002489
     11        7          -0.000007191    0.000029221   -0.000004017
     12        6          -0.000029292   -0.000056704   -0.000011426
     13        7           0.000000700    0.000019399   -0.000007132
     14        6           0.000000000    0.000000000    0.000000000
     15        6           0.000001895    0.000006375   -0.000000058
     16        6          -0.000013352    0.000012679    0.000005808
     17        6          -0.000000705    0.000022368   -0.000004775
     18        7           0.000022463   -0.000033924    0.000006328
     19        6          -0.000018367   -0.000003540    0.000013753
     20        7          -0.000007488    0.000008291   -0.000040418
     21        1           0.000002872    0.000001364    0.000010423
     22        1           0.000001729    0.000006159    0.000002834
     23        1          -0.000007926   -0.000001311    0.000000682
     24        1          -0.000000775   -0.000004530   -0.000003927
     25        1          -0.000001142    0.000003318    0.000001671
     26        1          -0.000006577    0.000001529    0.000002494
     27        1           0.000002405    0.000000455    0.000008658
     28        1           0.000005225    0.000003640   -0.000003383
     29        1          -0.000001983    0.000004758    0.000003437
     30        1          -0.000003453    0.000001948   -0.000007825
     31        1           0.000006333    0.000000091    0.000003637
     32        1           0.000001752    0.000001234    0.000000650
     33        1          -0.000009252    0.000001225    0.000007157
     34        1          -0.000003073   -0.000000304    0.000003298
     35        1           0.000017872    0.000016714   -0.000009052
     36        1           0.000004259    0.000003732    0.000000950
     37        1           0.000007026   -0.000001610   -0.000002846
     38        1           0.000005380    0.000006483    0.000001003
     39        1          -0.000001931    0.000000705    0.000000445
     40        1          -0.000002969   -0.000003181    0.000001056
     41        1           0.000002554   -0.000007548   -0.000000064
     42        1          -0.000006407    0.000018239    0.000004586
     43        1           0.000003663   -0.000008125   -0.000002122
     44        8           0.000005884    0.000003932   -0.000011263
     45        1          -0.000008224    0.000004952   -0.000013984
     46        1          -0.000017024   -0.000005003    0.000075296
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000004465    0.000002856   -0.000002242
     49        1           0.000003203    0.000006324   -0.000002898
     50        1           0.000000724   -0.000001623    0.000000400
     51        6          -0.000013606    0.000016343   -0.000001007
     52        1           0.000001264   -0.000002866   -0.000004449
     53        1          -0.000003514   -0.000002906   -0.000005773
     54        6           0.000012936   -0.000013657   -0.000001012
     55        1           0.000002417   -0.000000011   -0.000000809
     56        1           0.000000644    0.000004721    0.000003200
     57        6          -0.000039884    0.000006752    0.000016376
     58        8           0.000014300   -0.000026060   -0.000015085
     59        7           0.000024429   -0.000006658    0.000000453
     60        1          -0.000005219    0.000010145    0.000003672
     61        1           0.000002053   -0.000002459    0.000004932
     62       30           0.000015792   -0.000011851    0.000036396
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000075296 RMS     0.000013989

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000035714 RMS     0.000008233
 Search for a local minimum.
 Step number 119 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   89   90   91   92   93
                                                     94   95   96   97   98
                                                     99  100  101  103  104
                                                    102  105  106  107  108
                                                    109  110  111  112  113
                                                    114  115  116  117  118
                                                    119
 DE= -9.48D-08 DEPred=-2.15D-07 R= 4.41D-01
 Trust test= 4.41D-01 RLast= 9.98D-03 DXMaxT set to 2.47D-01
 ITU=  0  0  0  0  0  1  1  1  1  1  1  1  1 -1  0  0 -1  1  1  1
 ITU=  1 -1 -1 -1  0  1  1  0  0  0  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0  0 -1  0  0  0  0  0  0 -1  1  1  1  1  1  1
 ITU=  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  0 -1
 ITU=  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0  0
     Eigenvalues ---    0.00030   0.00041   0.00072   0.00124   0.00181
     Eigenvalues ---    0.00209   0.00238   0.00262   0.00292   0.00299
     Eigenvalues ---    0.00334   0.00373   0.00462   0.00746   0.00987
     Eigenvalues ---    0.01165   0.01270   0.01520   0.01605   0.01737
     Eigenvalues ---    0.01941   0.02084   0.02254   0.02368   0.02410
     Eigenvalues ---    0.02517   0.02682   0.02740   0.02932   0.03048
     Eigenvalues ---    0.03123   0.03347   0.03600   0.03770   0.03889
     Eigenvalues ---    0.04032   0.04128   0.04311   0.04316   0.04392
     Eigenvalues ---    0.04592   0.04648   0.04721   0.04926   0.05076
     Eigenvalues ---    0.05218   0.05287   0.05379   0.05405   0.05445
     Eigenvalues ---    0.05470   0.05515   0.05537   0.05573   0.05603
     Eigenvalues ---    0.05657   0.05726   0.06386   0.07262   0.08378
     Eigenvalues ---    0.08622   0.08721   0.08870   0.09070   0.09351
     Eigenvalues ---    0.09478   0.09655   0.10035   0.11628   0.12279
     Eigenvalues ---    0.12398   0.12409   0.12625   0.12943   0.13044
     Eigenvalues ---    0.13179   0.13884   0.14645   0.14963   0.15256
     Eigenvalues ---    0.15548   0.15749   0.15878   0.15930   0.15975
     Eigenvalues ---    0.15981   0.15992   0.16008   0.16022   0.16059
     Eigenvalues ---    0.16072   0.16093   0.16122   0.16138   0.16211
     Eigenvalues ---    0.16609   0.16617   0.16909   0.17424   0.18505
     Eigenvalues ---    0.19038   0.20392   0.20864   0.21551   0.22326
     Eigenvalues ---    0.22843   0.23035   0.23051   0.23622   0.23842
     Eigenvalues ---    0.24351   0.24688   0.25335   0.25669   0.26465
     Eigenvalues ---    0.27653   0.28160   0.29058   0.29568   0.29592
     Eigenvalues ---    0.29838   0.30557   0.31138   0.32584   0.32854
     Eigenvalues ---    0.34008   0.34460   0.35828   0.36676   0.36715
     Eigenvalues ---    0.36982   0.37007   0.37056   0.37154   0.37193
     Eigenvalues ---    0.37200   0.37217   0.37220   0.37228   0.37237
     Eigenvalues ---    0.37242   0.37247   0.37248   0.37262   0.37263
     Eigenvalues ---    0.37278   0.37281   0.37326   0.37399   0.37468
     Eigenvalues ---    0.37558   0.37773   0.38142   0.38903   0.39778
     Eigenvalues ---    0.42420   0.43712   0.44161   0.46790   0.47368
     Eigenvalues ---    0.47710   0.47752   0.48747   0.49847   0.50225
     Eigenvalues ---    0.50911   0.56292   0.57763   0.59727   0.59933
     Eigenvalues ---    0.60879   0.63650   0.68801   1.412331000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   119  118  117  116  115
 RFO step:  Lambda=-4.76381402D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.71468   -0.70394   -0.23956    0.17574    0.05308
 Iteration  1 RMS(Cart)=  0.00134293 RMS(Int)=  0.00000155
 Iteration  2 RMS(Cart)=  0.00000202 RMS(Int)=  0.00000022
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000022
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438   0.00000   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00000   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00001   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383   0.00001   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00000   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691  -0.00003   0.00000   0.00000   0.00000   3.25691
   X14       10.67115   0.00000   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00001   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00000   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00000   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00001   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00000   0.00000   0.00000   0.00000   6.28752
    R1        2.92144   0.00000  -0.00003  -0.00001  -0.00004   2.92140
    R2        2.07398   0.00000   0.00001   0.00001   0.00001   2.07399
    R3        2.07454   0.00001   0.00000   0.00001   0.00001   2.07455
    R4        2.07196  -0.00001  -0.00002  -0.00002  -0.00003   2.07193
    R5        2.94369   0.00001   0.00002   0.00004   0.00007   2.94376
    R6        2.07567   0.00000  -0.00001   0.00000  -0.00001   2.07566
    R7        2.07639   0.00000   0.00001   0.00000   0.00001   2.07640
    R8        2.86861   0.00001  -0.00001   0.00000  -0.00001   2.86859
    R9        2.06951   0.00000   0.00000   0.00001   0.00001   2.06952
   R10        2.07112  -0.00001  -0.00001  -0.00003  -0.00004   2.07108
   R11        2.52483   0.00000   0.00000   0.00002   0.00002   2.52485
   R12        2.39554   0.00000  -0.00001   0.00000  -0.00001   2.39553
   R13        2.14352  -0.00002   0.00008  -0.00023  -0.00015   2.14337
   R14        6.86616   0.00000  -0.00017   0.00150   0.00133   6.86749
   R15        2.92077   0.00002   0.00001  -0.00002  -0.00001   2.92076
   R16        2.07199  -0.00001   0.00000  -0.00001  -0.00001   2.07198
   R17        2.07043   0.00000   0.00003  -0.00001   0.00002   2.07045
   R18        2.07725  -0.00001  -0.00001  -0.00001  -0.00002   2.07723
   R19        2.83777   0.00000   0.00000   0.00003   0.00003   2.83780
   R20        2.06999  -0.00001   0.00000   0.00000   0.00000   2.06998
   R21        2.07854   0.00000   0.00001   0.00000   0.00001   2.07855
   R22        2.61627   0.00000   0.00003  -0.00001   0.00002   2.61630
   R23        2.65346  -0.00001  -0.00009   0.00000  -0.00009   2.65337
   R24        2.65503   0.00001   0.00001  -0.00002  -0.00001   2.65502
   R25        2.03874   0.00000   0.00000  -0.00001  -0.00001   2.03873
   R26        2.58539   0.00002   0.00002   0.00003   0.00005   2.58544
   R27        1.91234   0.00000   0.00000   0.00000   0.00000   1.91234
   R28        2.53646  -0.00002  -0.00002  -0.00001  -0.00003   2.53643
   R29        2.03612  -0.00001  -0.00001   0.00000  -0.00001   2.03611
   R30        3.92075   0.00001   0.00011   0.00003   0.00014   3.92089
   R31        2.93921   0.00000  -0.00001  -0.00003  -0.00003   2.93917
   R32        2.07369   0.00000  -0.00001   0.00001   0.00000   2.07369
   R33        2.07221  -0.00001  -0.00002  -0.00001  -0.00003   2.07218
   R34        2.07103   0.00001   0.00002   0.00001   0.00003   2.07106
   R35        2.84118   0.00001   0.00000   0.00000   0.00001   2.84119
   R36        2.07064   0.00000   0.00000   0.00000   0.00000   2.07064
   R37        2.07631   0.00000   0.00000   0.00000   0.00000   2.07631
   R38        2.61919   0.00000  -0.00001  -0.00001  -0.00003   2.61916
   R39        2.65323  -0.00001  -0.00002   0.00001  -0.00001   2.65322
   R40        2.65366   0.00000   0.00000  -0.00001  -0.00001   2.65366
   R41        2.03748   0.00000   0.00000   0.00000   0.00000   2.03748
   R42        2.58816   0.00002   0.00001   0.00001   0.00002   2.58818
   R43        1.91410   0.00000   0.00000   0.00000   0.00000   1.91410
   R44        2.53668  -0.00002  -0.00003   0.00000  -0.00003   2.53665
   R45        2.03786   0.00000   0.00000   0.00000  -0.00001   2.03785
   R46        3.92238  -0.00001  -0.00001  -0.00008  -0.00008   3.92230
   R47        1.83733   0.00001  -0.00003   0.00002  -0.00001   1.83732
   R48        2.45384  -0.00001  -0.00024   0.00039   0.00015   2.45399
   R49        3.65073   0.00001  -0.00008   0.00000  -0.00008   3.65065
   R50        2.06720   0.00000   0.00002  -0.00002   0.00000   2.06721
   R51        2.07586  -0.00001   0.00001  -0.00001   0.00000   2.07586
   R52        2.07291   0.00000   0.00001  -0.00001  -0.00001   2.07291
   R53        2.92187  -0.00001   0.00000  -0.00003  -0.00003   2.92184
   R54        2.07419   0.00000   0.00002  -0.00001   0.00000   2.07420
   R55        2.07598   0.00000   0.00002  -0.00002   0.00000   2.07598
   R56        2.94765   0.00000   0.00001   0.00000   0.00001   2.94766
   R57        2.07277   0.00000   0.00002  -0.00002   0.00000   2.07277
   R58        2.07049   0.00000   0.00001  -0.00001  -0.00001   2.07048
   R59        2.86565  -0.00001   0.00006  -0.00007  -0.00001   2.86564
   R60        2.44150   0.00001  -0.00007   0.00003  -0.00004   2.44146
   R61        2.52824  -0.00002  -0.00002   0.00001  -0.00002   2.52822
   R62        3.76196   0.00001   0.00004   0.00003   0.00007   3.76203
   R63        1.96694   0.00000   0.00007  -0.00003   0.00004   1.96698
   R64        1.91471   0.00000   0.00001  -0.00001   0.00000   1.91470
    A1        1.93989   0.00002   0.00005   0.00006   0.00011   1.94000
    A2        1.93090  -0.00001  -0.00002  -0.00003  -0.00005   1.93085
    A3        1.93387   0.00000   0.00000  -0.00002  -0.00002   1.93384
    A4        1.88622   0.00000  -0.00002  -0.00001  -0.00002   1.88620
    A5        1.88413  -0.00001  -0.00003  -0.00003  -0.00006   1.88407
    A6        1.88696   0.00000   0.00001   0.00003   0.00005   1.88700
    A7        1.99452   0.00003   0.00006   0.00006   0.00013   1.99465
    A8        1.91125  -0.00001   0.00001  -0.00001   0.00000   1.91124
    A9        1.91482  -0.00001  -0.00005  -0.00001  -0.00006   1.91476
   A10        1.87400  -0.00001   0.00000  -0.00003  -0.00003   1.87397
   A11        1.90013  -0.00001  -0.00001  -0.00002  -0.00003   1.90010
   A12        1.86438   0.00000  -0.00002   0.00000  -0.00002   1.86436
   A13        1.95905  -0.00002  -0.00010  -0.00010  -0.00020   1.95884
   A14        1.91595   0.00000  -0.00001  -0.00004  -0.00005   1.91591
   A15        1.90297   0.00000   0.00000   0.00001   0.00001   1.90298
   A16        1.88383   0.00001   0.00004   0.00004   0.00009   1.88392
   A17        1.89877   0.00001   0.00005   0.00005   0.00009   1.89886
   A18        1.90248   0.00000   0.00002   0.00005   0.00007   1.90255
   A19        2.02035  -0.00002  -0.00002  -0.00003  -0.00005   2.02029
   A20        2.12377   0.00000   0.00002   0.00000   0.00002   2.12378
   A21        2.13840   0.00001  -0.00001   0.00004   0.00003   2.13844
   A22        2.01744   0.00000  -0.00004  -0.00003  -0.00006   2.01738
   A23        1.47955  -0.00001  -0.00011  -0.00022  -0.00032   1.47923
   A24        1.94286   0.00000   0.00001   0.00002   0.00003   1.94289
   A25        1.92400   0.00001   0.00001  -0.00001   0.00000   1.92400
   A26        1.95696   0.00000  -0.00001  -0.00001  -0.00002   1.95694
   A27        1.88429   0.00000  -0.00001  -0.00001  -0.00002   1.88427
   A28        1.88902   0.00000   0.00000   0.00005   0.00005   1.88907
   A29        1.86347   0.00000   0.00000  -0.00005  -0.00005   1.86342
   A30        1.96937   0.00000   0.00004   0.00006   0.00010   1.96947
   A31        1.91763   0.00000   0.00003  -0.00001   0.00002   1.91764
   A32        1.90961   0.00000  -0.00001  -0.00001  -0.00003   1.90958
   A33        1.88745   0.00000  -0.00001   0.00000  -0.00001   1.88744
   A34        1.92074   0.00000  -0.00002  -0.00002  -0.00004   1.92070
   A35        1.85550   0.00000  -0.00002  -0.00001  -0.00004   1.85546
   A36        2.30715   0.00001  -0.00010  -0.00002  -0.00012   2.30702
   A37        2.14207  -0.00001   0.00009   0.00003   0.00012   2.14219
   A38        1.83396   0.00000   0.00002  -0.00001   0.00001   1.83397
   A39        1.90875   0.00000  -0.00002   0.00002   0.00000   1.90875
   A40        2.25367  -0.00001  -0.00004  -0.00004  -0.00008   2.25358
   A41        2.12010   0.00000   0.00007   0.00001   0.00008   2.12018
   A42        1.90094   0.00000   0.00001  -0.00001   0.00000   1.90094
   A43        2.18653   0.00000   0.00005  -0.00002   0.00003   2.18655
   A44        2.19520   0.00000  -0.00005   0.00002  -0.00002   2.19518
   A45        1.91414   0.00000   0.00000   0.00000   0.00000   1.91414
   A46        2.16758  -0.00001  -0.00004  -0.00002  -0.00006   2.16753
   A47        2.20145   0.00001   0.00004   0.00002   0.00006   2.20151
   A48        1.86695   0.00000   0.00000  -0.00001  -0.00001   1.86694
   A49        2.20638   0.00003   0.00013  -0.00002   0.00011   2.20649
   A50        2.19900  -0.00003   0.00003  -0.00002   0.00001   2.19901
   A51        1.94743   0.00000   0.00000   0.00001   0.00001   1.94744
   A52        1.93415   0.00000   0.00002   0.00000   0.00002   1.93418
   A53        1.92225   0.00001   0.00002   0.00001   0.00003   1.92228
   A54        1.88704   0.00000   0.00002  -0.00002   0.00000   1.88704
   A55        1.88267  -0.00001  -0.00004  -0.00002  -0.00006   1.88261
   A56        1.88840   0.00000  -0.00001   0.00002   0.00000   1.88840
   A57        1.96366   0.00002   0.00002   0.00005   0.00008   1.96373
   A58        1.90828   0.00000   0.00002  -0.00002   0.00001   1.90829
   A59        1.91223  -0.00001   0.00000   0.00001   0.00000   1.91223
   A60        1.89532  -0.00001   0.00001  -0.00003  -0.00002   1.89530
   A61        1.92420  -0.00001  -0.00003  -0.00002  -0.00005   1.92415
   A62        1.85696   0.00000  -0.00002  -0.00001  -0.00002   1.85694
   A63        2.30297   0.00001   0.00002   0.00002   0.00004   2.30301
   A64        2.14972   0.00000   0.00000   0.00000   0.00000   2.14972
   A65        1.82724  -0.00001  -0.00001  -0.00001  -0.00001   1.82722
   A66        1.91538   0.00001   0.00000   0.00002   0.00003   1.91541
   A67        2.24418  -0.00001  -0.00001  -0.00002  -0.00003   2.24415
   A68        2.12351   0.00000   0.00000   0.00000   0.00000   2.12351
   A69        1.90466   0.00000   0.00001  -0.00001   0.00000   1.90466
   A70        2.18900   0.00000   0.00000   0.00001   0.00001   2.18901
   A71        2.18940   0.00000  -0.00001   0.00001   0.00000   2.18940
   A72        1.91387   0.00000  -0.00001   0.00002   0.00001   1.91388
   A73        2.17377   0.00000  -0.00001  -0.00001  -0.00002   2.17374
   A74        2.19540   0.00000   0.00003  -0.00001   0.00002   2.19542
   A75        1.86349  -0.00001   0.00001  -0.00002  -0.00001   1.86348
   A76        2.19783  -0.00003  -0.00033   0.00008  -0.00025   2.19758
   A77        2.15597   0.00003   0.00017   0.00005   0.00022   2.15619
   A78        2.00500   0.00000  -0.00013   0.00005  -0.00008   2.00492
   A79        2.22224   0.00001   0.00032   0.00003   0.00035   2.22259
   A80        1.96778  -0.00001  -0.00014   0.00000  -0.00015   1.96764
   A81        1.04107   0.00001   0.00038  -0.00072  -0.00034   1.04073
   A82        3.00299   0.00004   0.00059   0.00020   0.00079   3.00378
   A83        1.88485   0.00000  -0.00002  -0.00002  -0.00004   1.88481
   A84        1.88181   0.00000  -0.00001   0.00001   0.00000   1.88181
   A85        1.95299  -0.00001  -0.00004   0.00001  -0.00002   1.95296
   A86        1.87465   0.00000   0.00001   0.00000   0.00001   1.87466
   A87        1.94220   0.00001   0.00005   0.00002   0.00007   1.94227
   A88        1.92444   0.00000   0.00001  -0.00002  -0.00002   1.92442
   A89        1.91742   0.00000   0.00002   0.00005   0.00007   1.91749
   A90        1.91446   0.00000   0.00000  -0.00004  -0.00003   1.91442
   A91        1.99051   0.00000   0.00000   0.00003   0.00003   1.99054
   A92        1.86602   0.00000   0.00000  -0.00003  -0.00003   1.86599
   A93        1.87804  -0.00001   0.00000  -0.00002  -0.00002   1.87802
   A94        1.89301   0.00000  -0.00002  -0.00001  -0.00003   1.89298
   A95        1.91706   0.00000   0.00000   0.00003   0.00003   1.91710
   A96        1.91258   0.00001  -0.00001  -0.00001  -0.00001   1.91257
   A97        1.92017  -0.00002  -0.00001  -0.00005  -0.00006   1.92012
   A98        1.88829   0.00000   0.00000   0.00002   0.00002   1.88830
   A99        1.92586   0.00001   0.00001  -0.00003  -0.00002   1.92584
   A100       1.89948   0.00001   0.00000   0.00003   0.00004   1.89952
   A101       2.07177   0.00000   0.00004  -0.00003   0.00001   2.07177
   A102       2.07310   0.00000  -0.00003   0.00000  -0.00003   2.07307
   A103       2.13620   0.00000  -0.00001   0.00003   0.00002   2.13623
   A104       2.55373   0.00001   0.00007  -0.00030  -0.00023   2.55350
   A105       2.14799   0.00000   0.00013  -0.00003   0.00010   2.14810
   A106       2.08009  -0.00001  -0.00006   0.00001  -0.00005   2.08004
   A107       2.03125   0.00000  -0.00003   0.00000  -0.00003   2.03122
   A108       1.73224   0.00000  -0.00020   0.00029   0.00009   1.73232
   A109       1.87285  -0.00002   0.00004  -0.00017  -0.00012   1.87273
   A110       1.79902   0.00001   0.00040  -0.00038   0.00001   1.79904
   A111       1.97398   0.00000   0.00048  -0.00035   0.00013   1.97411
   A112       1.88889  -0.00001  -0.00019   0.00006  -0.00013   1.88876
   A113       2.14252   0.00001  -0.00048   0.00051   0.00003   2.14255
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    D2        1.14210   0.00000  -0.00072  -0.00036  -0.00108   1.14101
    D3       -3.10014  -0.00001  -0.00077  -0.00037  -0.00114  -3.10127
    D4       -3.05634   0.00000  -0.00077  -0.00037  -0.00114  -3.05748
    D5       -0.95353   0.00000  -0.00072  -0.00037  -0.00109  -0.95462
    D6        1.08743  -0.00001  -0.00077  -0.00038  -0.00115   1.08628
    D7        1.13425   0.00000  -0.00078  -0.00038  -0.00115   1.13310
    D8       -3.04612   0.00000  -0.00073  -0.00038  -0.00111  -3.04722
    D9       -1.00517   0.00000  -0.00077  -0.00039  -0.00116  -1.00633
   D10       -1.02847   0.00000   0.00009   0.00005   0.00014  -1.02833
   D11        1.06664   0.00000   0.00008   0.00001   0.00008   1.06672
   D12       -3.13357   0.00000   0.00010   0.00005   0.00015  -3.13342
   D13        3.13129   0.00000   0.00004   0.00004   0.00008   3.13137
   D14       -1.05679   0.00000   0.00003   0.00000   0.00002  -1.05676
   D15        1.02619   0.00000   0.00005   0.00004   0.00009   1.02628
   D16        1.11892   0.00000   0.00007   0.00007   0.00013   1.11905
   D17       -3.06916   0.00000   0.00005   0.00002   0.00007  -3.06908
   D18       -0.98618   0.00000   0.00008   0.00006   0.00014  -0.98604
   D19       -1.35106   0.00000  -0.00016  -0.00134  -0.00150  -1.35256
   D20        1.75210   0.00000  -0.00033  -0.00121  -0.00154   1.75057
   D21        2.81844   0.00000  -0.00012  -0.00125  -0.00137   2.81707
   D22       -0.36158   0.00000  -0.00029  -0.00112  -0.00141  -0.36299
   D23        0.75646  -0.00001  -0.00020  -0.00136  -0.00155   0.75490
   D24       -2.42356   0.00000  -0.00037  -0.00123  -0.00159  -2.42515
   D25        3.11576  -0.00003  -0.00039  -0.00050  -0.00090   3.11486
   D26        0.01294  -0.00003  -0.00022  -0.00063  -0.00086   0.01209
   D27        2.99701   0.00000   0.00005   0.00024   0.00030   2.99730
   D28       -0.18563   0.00000  -0.00013   0.00038   0.00025  -0.18538
   D29       -1.48012  -0.00001  -0.00247   0.00038  -0.00208  -1.48220
   D30        1.06407   0.00000   0.00012   0.00062   0.00074   1.06481
   D31       -0.99369   0.00000  -0.00015   0.00013  -0.00002  -0.99371
   D32        1.11401   0.00000  -0.00012   0.00016   0.00004   1.11405
   D33       -3.13828   0.00000  -0.00014   0.00013  -0.00001  -3.13829
   D34       -3.08426   0.00000  -0.00015   0.00014  -0.00001  -3.08427
   D35       -0.97656   0.00000  -0.00012   0.00017   0.00005  -0.97651
   D36        1.05433   0.00000  -0.00014   0.00014  -0.00001   1.05432
   D37        1.12539   0.00000  -0.00015   0.00020   0.00005   1.12544
   D38       -3.05010   0.00000  -0.00012   0.00023   0.00011  -3.04998
   D39       -1.01921   0.00000  -0.00014   0.00020   0.00006  -1.01915
   D40        2.34976   0.00000   0.00032   0.00149   0.00181   2.35157
   D41       -0.78813   0.00000   0.00019   0.00132   0.00152  -0.78662
   D42        0.22493   0.00000   0.00027   0.00147   0.00174   0.22667
   D43       -2.91296   0.00000   0.00014   0.00130   0.00144  -2.91152
   D44       -1.79505   0.00000   0.00032   0.00150   0.00182  -1.79324
   D45        1.35024   0.00000   0.00019   0.00133   0.00152   1.35176
   D46        3.13997   0.00000  -0.00011  -0.00017  -0.00029   3.13968
   D47       -0.04097   0.00000   0.00004  -0.00049  -0.00045  -0.04142
   D48       -0.00485   0.00000   0.00000  -0.00003  -0.00003  -0.00488
   D49        3.09740   0.00000   0.00015  -0.00034  -0.00019   3.09721
   D50        3.13937   0.00000   0.00013   0.00014   0.00027   3.13963
   D51        0.03082   0.00000  -0.00020   0.00028   0.00008   0.03090
   D52        0.00062   0.00000   0.00003   0.00001   0.00004   0.00065
   D53       -3.10793   0.00000  -0.00030   0.00015  -0.00015  -3.10808
   D54        0.00739   0.00000  -0.00002   0.00003   0.00001   0.00740
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   D56       -3.09842   0.00000  -0.00016   0.00032   0.00016  -3.09826
   D57        0.19407   0.00001  -0.00125   0.00064  -0.00061   0.19346
   D58        0.00405   0.00000  -0.00004   0.00001  -0.00004   0.00401
   D59       -3.13352  -0.00001  -0.00031  -0.00003  -0.00034  -3.13386
   D60        3.11239   0.00000   0.00029  -0.00013   0.00016   3.11255
   D61       -0.02518  -0.00001   0.00002  -0.00017  -0.00015  -0.02532
   D62       -0.00694   0.00000   0.00004  -0.00002   0.00002  -0.00693
   D63        2.98457   0.00001   0.00113  -0.00034   0.00079   2.98536
   D64        3.13053   0.00001   0.00031   0.00001   0.00033   3.13086
   D65       -0.16114   0.00001   0.00140  -0.00030   0.00110  -0.16004
   D66        2.01212   0.00000   0.00196  -0.00260  -0.00064   2.01148
   D67       -0.04470   0.00000   0.00150  -0.00228  -0.00078  -0.04547
   D68       -2.32862   0.00000   0.00180  -0.00255  -0.00075  -2.32937
   D69       -0.95081   0.00000   0.00068  -0.00223  -0.00155  -0.95236
   D70       -3.00763   0.00000   0.00022  -0.00191  -0.00169  -3.00932
   D71        0.99162   0.00000   0.00052  -0.00218  -0.00166   0.98997
   D72       -1.05731   0.00000  -0.00004  -0.00011  -0.00015  -1.05746
   D73        3.11850   0.00000  -0.00008  -0.00010  -0.00018   3.11832
   D74        1.08969   0.00000  -0.00007  -0.00009  -0.00016   1.08953
   D75        1.04658   0.00000  -0.00001  -0.00013  -0.00014   1.04644
   D76       -1.06080   0.00000  -0.00005  -0.00012  -0.00017  -1.06096
   D77       -3.08961   0.00000  -0.00004  -0.00010  -0.00014  -3.08975
   D78        3.13553   0.00000   0.00000  -0.00010  -0.00010   3.13543
   D79        1.02815   0.00000  -0.00004  -0.00009  -0.00013   1.02803
   D80       -1.00065   0.00000  -0.00003  -0.00008  -0.00011  -1.00076
   D81       -1.66381  -0.00001  -0.00008  -0.00040  -0.00049  -1.66429
   D82        1.37708   0.00000   0.00023  -0.00023   0.00001   1.37709
   D83        0.45100   0.00000  -0.00004  -0.00041  -0.00044   0.45056
   D84       -2.79130   0.00000   0.00028  -0.00023   0.00005  -2.79125
   D85        2.47911  -0.00001  -0.00007  -0.00044  -0.00051   2.47860
   D86       -0.76319   0.00000   0.00025  -0.00026  -0.00001  -0.76321
   D87        3.03967   0.00001   0.00025   0.00023   0.00048   3.04015
   D88       -0.11831   0.00000   0.00015   0.00007   0.00023  -0.11808
   D89       -0.01481   0.00000  -0.00003   0.00008   0.00005  -0.01476
   D90        3.11039  -0.00001  -0.00012  -0.00008  -0.00020   3.11019
   D91       -3.05559   0.00000  -0.00022  -0.00015  -0.00037  -3.05596
   D92        0.10188  -0.00001  -0.00023  -0.00039  -0.00063   0.10125
   D93        0.00863   0.00000   0.00003  -0.00001   0.00002   0.00864
   D94       -3.11708  -0.00001   0.00001  -0.00026  -0.00025  -3.11733
   D95        0.01576   0.00000   0.00002  -0.00012  -0.00010   0.01566
   D96       -2.75149  -0.00001   0.00038  -0.00042  -0.00005  -2.75154
   D97       -3.11078   0.00000   0.00011   0.00003   0.00013  -3.11065
   D98        0.40515   0.00000   0.00047  -0.00028   0.00019   0.40534
   D99        0.00092   0.00000  -0.00002  -0.00006  -0.00008   0.00084
   D100       3.12520   0.00000   0.00008  -0.00001   0.00007   3.12528
   D101       3.12663   0.00000   0.00000   0.00018   0.00018   3.12681
   D102      -0.03227   0.00001   0.00010   0.00024   0.00033  -0.03194
   D103      -0.01004   0.00000   0.00000   0.00011   0.00011  -0.00993
   D104       2.76842   0.00000  -0.00048   0.00042  -0.00007   2.76836
   D105      -3.13406   0.00000  -0.00010   0.00005  -0.00005  -3.13410
   D106      -0.35559  -0.00001  -0.00058   0.00036  -0.00022  -0.35582
   D107       1.18690   0.00000  -0.00038  -0.00050  -0.00088   1.18603
   D108      -3.11708  -0.00002  -0.00027  -0.00066  -0.00093  -3.11801
   D109      -0.68331  -0.00001  -0.00069  -0.00021  -0.00089  -0.68420
   D110      -1.52126   0.00000   0.00009  -0.00084  -0.00074  -1.52200
   D111       0.45794  -0.00001   0.00021  -0.00100  -0.00079   0.45715
   D112       2.89171  -0.00001  -0.00021  -0.00055  -0.00076   2.89096
   D113      -0.82192   0.00001   0.00046  -0.00029   0.00017  -0.82174
   D114       1.84520   0.00002   0.00052  -0.00011   0.00041   1.84561
   D115       2.93361   0.00001   0.00215   0.00121   0.00335   2.93696
   D116       0.19694  -0.00001   0.00197   0.00105   0.00301   0.19996
   D117       2.90127   0.00000  -0.00028   0.00032   0.00004   2.90131
   D118       1.00902   0.00001  -0.00029   0.00024  -0.00005   1.00897
   D119      -1.30787   0.00001  -0.00003  -0.00001  -0.00003  -1.30790
   D120      -0.70645   0.00001  -0.00023   0.00051   0.00028  -0.70617
   D121      -2.59870   0.00002  -0.00024   0.00043   0.00019  -2.59851
   D122       1.36760   0.00002   0.00003   0.00018   0.00021   1.36781
   D123       3.06803   0.00000  -0.00026  -0.00024  -0.00050   3.06753
   D124       1.02169   0.00000  -0.00028  -0.00021  -0.00049   1.02120
   D125      -1.10534   0.00000  -0.00025  -0.00019  -0.00044  -1.10578
   D126      -1.10469   0.00000  -0.00027  -0.00024  -0.00051  -1.10520
   D127       3.13215   0.00000  -0.00029  -0.00021  -0.00050   3.13165
   D128       1.00512   0.00000  -0.00026  -0.00019  -0.00045   1.00467
   D129       0.97367   0.00000  -0.00023  -0.00024  -0.00047   0.97321
   D130      -1.07267   0.00000  -0.00024  -0.00021  -0.00045  -1.07313
   D131       3.08349   0.00000  -0.00021  -0.00020  -0.00041   3.08308
   D132      -1.14026   0.00000  -0.00010  -0.00029  -0.00039  -1.14065
   D133       3.07078   0.00000  -0.00009  -0.00033  -0.00042   3.07036
   D134       0.98302  -0.00001  -0.00009  -0.00034  -0.00043   0.98259
   D135       0.99135   0.00000  -0.00008  -0.00021  -0.00029   0.99106
   D136      -1.08080   0.00000  -0.00007  -0.00025  -0.00032  -1.08112
   D137       3.11462   0.00000  -0.00007  -0.00026  -0.00032   3.11430
   D138       3.00413   0.00000  -0.00009  -0.00026  -0.00035   3.00379
   D139       0.93198   0.00000  -0.00008  -0.00030  -0.00038   0.93160
   D140      -1.15578   0.00000  -0.00008  -0.00030  -0.00038  -1.15616
   D141       1.23824   0.00001   0.00045  -0.00011   0.00034   1.23858
   D142      -1.83517   0.00001   0.00047  -0.00014   0.00033  -1.83484
   D143      -2.92692   0.00000   0.00045  -0.00012   0.00033  -2.92658
   D144       0.28285   0.00000   0.00047  -0.00014   0.00033   0.28318
   D145      -0.85747   0.00001   0.00046  -0.00009   0.00037  -0.85711
   D146       2.35230   0.00001   0.00048  -0.00012   0.00036   2.35266
   D147      -2.87963   0.00001  -0.00027   0.00021  -0.00007  -2.87970
   D148       0.19119   0.00001  -0.00030   0.00023  -0.00006   0.19113
   D149       2.83705  -0.00001   0.00006  -0.00005   0.00001   2.83706
   D150      -0.06298   0.00000  -0.00015   0.00004  -0.00011  -0.06308
   D151      -0.23371  -0.00001   0.00008  -0.00008   0.00000  -0.23371
   D152      -3.13374   0.00000  -0.00013   0.00001  -0.00012  -3.13386
   D153       1.67120   0.00000   0.00027  -0.00097  -0.00070   1.67050
   D154      -2.78828   0.00001   0.00015  -0.00079  -0.00065  -2.78893
   D155      -0.43781   0.00001   0.00017  -0.00073  -0.00057  -0.43838
         Item               Value     Threshold  Converged?
 Maximum Force            0.000036     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.006593     0.001800     NO 
 RMS     Displacement     0.001345     0.001200     NO 
 Predicted change in Energy=-1.185101D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.146713    0.755847    0.977427
      2          6           0       -4.496685    1.505507   -0.328507
      3          6           0       -4.628031    0.586379   -1.579346
      4          6           0       -3.351788   -0.185594   -1.861426
      5          8           0       -2.371306    0.507786   -2.447109
      6          8           0       -3.218360   -1.399060   -1.519868
      7          6           0       -1.296830    5.024499    1.769016
      8          6           0       -0.694408    4.559577    0.423726
      9          6           0       -0.232619    3.130978    0.454483
     10          6           0       -0.394550    2.082243   -0.434748
     11          7           0        0.513026    2.596693    1.517528
     12          6           0        0.777678    1.280103    1.256003
     13          7           0        0.243667    0.938206    0.073002
     14          6           0        6.037114    1.245832    1.191932
     15          6           0        5.966378   -0.194508    0.609256
     16          6           0        4.732490   -0.420252   -0.219628
     17          6           0        3.495385   -0.963554    0.089237
     18          7           0        4.603383    0.029634   -1.543338
     19          6           0        3.333503   -0.232236   -1.984522
     20          7           0        2.631021   -0.830182   -1.009405
     21          1           0       -4.869139   -0.045123    1.180092
     22          1           0       -4.153093    1.444523    1.832330
     23          1           0       -3.150196    0.303361    0.911551
     24          1           0       -5.453797    2.030071   -0.205062
     25          1           0       -3.736962    2.273331   -0.529969
     26          1           0       -5.433505   -0.138989   -1.423158
     27          1           0       -4.867806    1.203502   -2.452738
     28          1           0       -2.132580    4.383739    2.074198
     29          1           0       -1.671815    6.050285    1.682015
     30          1           0       -0.552014    5.026654    2.577432
     31          1           0       -1.439839    4.660011   -0.372590
     32          1           0        0.141271    5.220157    0.149675
     33          1           0       -0.939150    2.057071   -1.365711
     34          1           0        0.781856    3.099408    2.353641
     35          1           0        1.330186    0.631061    1.915098
     36          1           0        6.056869    2.002213    0.397154
     37          1           0        5.172325    1.449124    1.834764
     38          1           0        6.945853    1.365609    1.792737
     39          1           0        5.972499   -0.919099    1.431182
     40          1           0        6.867063   -0.394669    0.012663
     41          1           0        3.180650   -1.443180    1.002139
     42          1           0        5.336898    0.464968   -2.089602
     43          1           0        2.961326    0.023896   -2.963705
     44          8           0       -0.265135   -0.676501   -2.675578
     45          1           0       -0.140267   -1.255729   -3.446428
     46          1           0       -1.409587   -0.064388   -2.631987
     47          6           0       -2.329482   -1.742899    3.198050
     48          1           0       -2.396375   -1.164572    2.271916
     49          1           0       -3.200056   -2.411224    3.244372
     50          1           0       -2.408798   -1.041893    4.038030
     51          6           0       -1.006306   -2.537826    3.287168
     52          1           0       -0.940063   -3.044065    4.258816
     53          1           0       -0.154549   -1.846541    3.228230
     54          6           0       -0.840149   -3.622004    2.178100
     55          1           0       -1.599756   -4.403141    2.304295
     56          1           0        0.147576   -4.088105    2.265258
     57          6           0       -0.961663   -2.985065    0.807294
     58          8           0       -0.007251   -2.219763    0.391857
     59          7           0       -2.086403   -3.172395    0.107450
     60          1           0       -2.359162   -2.574962   -0.700082
     61          1           0       -2.806600   -3.778244    0.482782
     62         30           0        0.556812   -0.847687   -0.935717
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1720576      0.1089071      0.0929933
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2967.2623662929 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19720 LenP2D=   74293.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000052    0.000031   -0.000098 Ang=  -0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48722007     A.U. after    8 cycles
            NFock=  8  Conv=0.31D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19720 LenP2D=   74293.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000930   -0.000006882    0.000013915
      3        6          -0.000003867    0.000002192   -0.000008436
      4        6           0.000022437    0.000002100    0.000003604
      5        8           0.000002711   -0.000004821   -0.000020360
      6        8          -0.000006171   -0.000002927   -0.000005446
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000004073   -0.000004818   -0.000010923
      9        6          -0.000005660   -0.000001237   -0.000029867
     10        6           0.000010568    0.000013856    0.000009283
     11        7           0.000016273    0.000011982    0.000007799
     12        6          -0.000010953   -0.000029974   -0.000001568
     13        7          -0.000016296    0.000003718   -0.000013743
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000001279    0.000005085    0.000000472
     16        6           0.000000632    0.000004637    0.000001361
     17        6          -0.000001404    0.000001009    0.000006641
     18        7           0.000011117   -0.000020394    0.000001097
     19        6          -0.000000478   -0.000007827    0.000002361
     20        7          -0.000012947    0.000020768   -0.000027637
     21        1           0.000004988    0.000003749    0.000000560
     22        1           0.000000417    0.000004693    0.000001753
     23        1          -0.000003853   -0.000001482    0.000002376
     24        1          -0.000001916   -0.000001011   -0.000002747
     25        1           0.000000752    0.000002594   -0.000000973
     26        1          -0.000002586    0.000000976    0.000000677
     27        1           0.000001154    0.000001066    0.000003040
     28        1           0.000002060    0.000000689   -0.000001476
     29        1           0.000000401   -0.000003329    0.000002643
     30        1          -0.000000497    0.000001093   -0.000000550
     31        1           0.000003239    0.000000532    0.000001705
     32        1           0.000000802   -0.000000412    0.000002941
     33        1          -0.000003301   -0.000005466    0.000007116
     34        1          -0.000005748    0.000000534    0.000002762
     35        1           0.000005428    0.000008476   -0.000004555
     36        1           0.000000773    0.000003666   -0.000000541
     37        1          -0.000001904    0.000000492    0.000001979
     38        1          -0.000001525    0.000001368   -0.000002958
     39        1          -0.000003692    0.000001139    0.000001832
     40        1          -0.000001261   -0.000002668    0.000000831
     41        1           0.000000517   -0.000004437    0.000000522
     42        1          -0.000004439    0.000013365    0.000002440
     43        1           0.000001467   -0.000003165   -0.000001894
     44        8          -0.000004383    0.000006548    0.000007911
     45        1          -0.000007249    0.000003196   -0.000007783
     46        1          -0.000010276   -0.000001751    0.000012396
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000004918    0.000001884   -0.000000029
     49        1           0.000005143    0.000004563    0.000001015
     50        1          -0.000000996   -0.000000145    0.000001607
     51        6          -0.000004902    0.000008804    0.000002527
     52        1          -0.000003774   -0.000000517   -0.000006234
     53        1          -0.000001705   -0.000001627   -0.000004286
     54        6           0.000009818   -0.000010734   -0.000001731
     55        1           0.000001250    0.000001338    0.000002585
     56        1           0.000001034    0.000003209    0.000001098
     57        6          -0.000044218   -0.000011895    0.000020458
     58        8           0.000031548    0.000002664   -0.000022734
     59        7           0.000010301   -0.000002611   -0.000014248
     60        1           0.000000042    0.000001453    0.000010268
     61        1          -0.000001301   -0.000001121    0.000002845
     62       30           0.000025101   -0.000007860    0.000033126
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000044218 RMS     0.000008945

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000037594 RMS     0.000005404
 Search for a local minimum.
 Step number 120 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   90   91   92   93   94
                                                     95   96   97   98   99
                                                    100  101  103  104  102
                                                    105  106  107  108  109
                                                    110  111  112  113  114
                                                    115  116  117  118  119
                                                    120
 DE= -1.41D-07 DEPred=-1.19D-07 R= 1.19D+00
 Trust test= 1.19D+00 RLast= 9.82D-03 DXMaxT set to 2.47D-01
 ITU=  0  0  0  0  0  0  1  1  1  1  1  1  1  1 -1  0  0 -1  1  1
 ITU=  1  1 -1 -1 -1  0  1  1  0  0  0  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0  0 -1  0  0  0  0  0  0 -1  1  1  1  1  1
 ITU=  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 ITU= -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0  0
     Eigenvalues ---    0.00032   0.00041   0.00075   0.00112   0.00166
     Eigenvalues ---    0.00223   0.00234   0.00263   0.00286   0.00295
     Eigenvalues ---    0.00327   0.00375   0.00451   0.00735   0.00986
     Eigenvalues ---    0.01163   0.01238   0.01479   0.01619   0.01728
     Eigenvalues ---    0.01892   0.02086   0.02238   0.02359   0.02387
     Eigenvalues ---    0.02456   0.02589   0.02739   0.02857   0.03082
     Eigenvalues ---    0.03117   0.03331   0.03592   0.03766   0.03926
     Eigenvalues ---    0.04038   0.04127   0.04307   0.04363   0.04404
     Eigenvalues ---    0.04607   0.04666   0.04719   0.04899   0.05092
     Eigenvalues ---    0.05209   0.05278   0.05381   0.05397   0.05429
     Eigenvalues ---    0.05470   0.05506   0.05530   0.05574   0.05601
     Eigenvalues ---    0.05662   0.05687   0.06284   0.07226   0.08340
     Eigenvalues ---    0.08607   0.08721   0.08865   0.09056   0.09348
     Eigenvalues ---    0.09482   0.09650   0.10074   0.11632   0.12281
     Eigenvalues ---    0.12379   0.12427   0.12663   0.12942   0.12976
     Eigenvalues ---    0.13160   0.13599   0.14643   0.14871   0.15250
     Eigenvalues ---    0.15548   0.15669   0.15876   0.15885   0.15934
     Eigenvalues ---    0.15985   0.15992   0.16014   0.16020   0.16036
     Eigenvalues ---    0.16060   0.16079   0.16101   0.16149   0.16193
     Eigenvalues ---    0.16480   0.16671   0.16834   0.17441   0.18586
     Eigenvalues ---    0.19071   0.20392   0.20822   0.21427   0.22200
     Eigenvalues ---    0.22511   0.22950   0.23102   0.23340   0.23769
     Eigenvalues ---    0.24397   0.24685   0.25205   0.25636   0.26538
     Eigenvalues ---    0.27702   0.28199   0.29011   0.29345   0.29594
     Eigenvalues ---    0.29840   0.30527   0.30848   0.32586   0.32838
     Eigenvalues ---    0.34046   0.34344   0.35832   0.36676   0.36721
     Eigenvalues ---    0.36966   0.37003   0.37054   0.37161   0.37192
     Eigenvalues ---    0.37198   0.37208   0.37222   0.37228   0.37232
     Eigenvalues ---    0.37242   0.37243   0.37249   0.37253   0.37264
     Eigenvalues ---    0.37280   0.37283   0.37328   0.37401   0.37446
     Eigenvalues ---    0.37532   0.37754   0.38073   0.38960   0.39857
     Eigenvalues ---    0.42340   0.43659   0.44525   0.46857   0.47355
     Eigenvalues ---    0.47708   0.47751   0.48773   0.49844   0.50307
     Eigenvalues ---    0.50915   0.56411   0.57663   0.59503   0.59902
     Eigenvalues ---    0.60887   0.64158   0.69563   1.402451000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   120  119  118  117  116
 RFO step:  Lambda=-1.92428798D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.07944    0.35202   -0.64248    0.05080    0.16023
 Iteration  1 RMS(Cart)=  0.00070130 RMS(Int)=  0.00000031
 Iteration  2 RMS(Cart)=  0.00000045 RMS(Int)=  0.00000014
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438   0.00000   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00000   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00000   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383   0.00001   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117  -0.00001   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691  -0.00002   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00001   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00001   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00000   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00001   0.00000   0.00000   0.00000  -5.76908
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   R15        2.92076   0.00002   0.00004   0.00003   0.00007   2.92083
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   D56       -3.09826   0.00000   0.00001  -0.00002  -0.00001  -3.09827
   D57        0.19346   0.00001  -0.00029   0.00017  -0.00013   0.19333
   D58        0.00401   0.00000   0.00000   0.00004   0.00004   0.00405
   D59       -3.13386   0.00000  -0.00027  -0.00002  -0.00029  -3.13415
   D60        3.11255   0.00000   0.00011  -0.00007   0.00004   3.11258
   D61       -0.02532  -0.00001  -0.00016  -0.00014  -0.00029  -0.02562
   D62       -0.00693   0.00000   0.00000  -0.00003  -0.00003  -0.00695
   D63        2.98536   0.00000   0.00033  -0.00020   0.00013   2.98549
   D64        3.13086   0.00000   0.00027   0.00004   0.00031   3.13117
   D65       -0.16004   0.00000   0.00060  -0.00013   0.00047  -0.15957
   D66        2.01148   0.00000   0.00099   0.00006   0.00105   2.01253
   D67       -0.04547   0.00000   0.00086   0.00008   0.00094  -0.04454
   D68       -2.32937   0.00000   0.00100  -0.00005   0.00095  -2.32842
   D69       -0.95236   0.00000   0.00062   0.00026   0.00088  -0.95148
   D70       -3.00932   0.00000   0.00049   0.00029   0.00077  -3.00854
   D71        0.98997   0.00000   0.00063   0.00016   0.00079   0.99075
   D72       -1.05746   0.00000   0.00004   0.00010   0.00014  -1.05732
   D73        3.11832   0.00000   0.00004   0.00011   0.00015   3.11847
   D74        1.08953   0.00000   0.00004   0.00010   0.00015   1.08968
   D75        1.04644   0.00000   0.00007   0.00010   0.00017   1.04661
   D76       -1.06096   0.00000   0.00006   0.00011   0.00018  -1.06079
   D77       -3.08975   0.00000   0.00007   0.00011   0.00017  -3.08958
   D78        3.13543   0.00000   0.00008   0.00009   0.00017   3.13560
   D79        1.02803   0.00000   0.00007   0.00010   0.00018   1.02820
   D80       -1.00076   0.00000   0.00008   0.00009   0.00017  -1.00059
   D81       -1.66429   0.00000  -0.00035  -0.00014  -0.00049  -1.66478
   D82        1.37709   0.00000  -0.00010  -0.00019  -0.00029   1.37680
   D83        0.45056   0.00000  -0.00033  -0.00015  -0.00048   0.45007
   D84       -2.79125   0.00000  -0.00009  -0.00020  -0.00029  -2.79154
   D85        2.47860  -0.00001  -0.00036  -0.00015  -0.00051   2.47808
   D86       -0.76321   0.00000  -0.00011  -0.00020  -0.00032  -0.76352
   D87        3.04015   0.00000   0.00017  -0.00006   0.00011   3.04026
   D88       -0.11808   0.00000   0.00008  -0.00005   0.00003  -0.11806
   D89       -0.01476   0.00000  -0.00005  -0.00001  -0.00006  -0.01482
   D90        3.11019   0.00000  -0.00014  -0.00001  -0.00014   3.11005
   D91       -3.05596   0.00000  -0.00015   0.00005  -0.00010  -3.05606
   D92        0.10125  -0.00001  -0.00033  -0.00012  -0.00046   0.10080
   D93        0.00864   0.00000   0.00004   0.00001   0.00005   0.00869
   D94       -3.11733   0.00000  -0.00014  -0.00017  -0.00031  -3.11764
   D95        0.01566   0.00000   0.00004   0.00001   0.00005   0.01571
   D96       -2.75154  -0.00001   0.00021  -0.00011   0.00010  -2.75144
   D97       -3.11065   0.00000   0.00012   0.00001   0.00013  -3.11052
   D98        0.40534  -0.00001   0.00028  -0.00011   0.00017   0.40551
   D99        0.00084   0.00000  -0.00001   0.00000  -0.00002   0.00082
   D100       3.12528   0.00000   0.00004  -0.00002   0.00001   3.12529
   D101       3.12681   0.00001   0.00017   0.00017   0.00034   3.12715
   D102      -0.03194   0.00000   0.00022   0.00015   0.00037  -0.03157
   D103      -0.00993   0.00000  -0.00002   0.00000  -0.00002  -0.00995
   D104       2.76836   0.00000  -0.00025   0.00004  -0.00021   2.76814
   D105      -3.13410   0.00000  -0.00007   0.00002  -0.00005  -3.13415
   D106      -0.35582   0.00000  -0.00031   0.00006  -0.00025  -0.35606
   D107       1.18603   0.00000  -0.00004   0.00010   0.00006   1.18608
   D108      -3.11801   0.00000  -0.00005  -0.00004  -0.00009  -3.11810
   D109      -0.68420   0.00000  -0.00022  -0.00005  -0.00027  -0.68447
   D110      -1.52200   0.00000   0.00018   0.00001   0.00019  -1.52181
   D111       0.45715  -0.00001   0.00018  -0.00013   0.00005   0.45720
   D112       2.89096  -0.00001   0.00001  -0.00014  -0.00014   2.89082
   D113      -0.82174   0.00000   0.00014  -0.00003   0.00011  -0.82164
   D114       1.84561   0.00001   0.00040  -0.00012   0.00028   1.84589
   D115       2.93696   0.00000   0.00129   0.00012   0.00141   2.93837
   D116       0.19996   0.00000   0.00101   0.00023   0.00124   0.20119
   D117       2.90131   0.00000  -0.00039  -0.00003  -0.00042   2.90089
   D118       1.00897   0.00000  -0.00032   0.00002  -0.00030   1.00866
   D119      -1.30790   0.00000  -0.00026   0.00015  -0.00012  -1.30802
   D120      -0.70617   0.00001  -0.00012  -0.00017  -0.00029  -0.70646
   D121      -2.59851   0.00000  -0.00005  -0.00013  -0.00018  -2.59869
   D122       1.36781   0.00000   0.00001   0.00000   0.00001   1.36782
   D123       3.06753   0.00000  -0.00030  -0.00012  -0.00043   3.06711
   D124       1.02120   0.00000  -0.00032  -0.00012  -0.00044   1.02076
   D125      -1.10578   0.00000  -0.00029  -0.00015  -0.00044  -1.10622
   D126      -1.10520   0.00000  -0.00029  -0.00011  -0.00040  -1.10560
   D127       3.13165   0.00000  -0.00031  -0.00011  -0.00042   3.13123
   D128       1.00467   0.00000  -0.00028  -0.00014  -0.00042   1.00426
   D129       0.97321   0.00000  -0.00025  -0.00013  -0.00038   0.97282
   D130      -1.07313   0.00000  -0.00027  -0.00013  -0.00040  -1.07353
   D131       3.08308   0.00000  -0.00024  -0.00016  -0.00040   3.08268
   D132      -1.14065   0.00000  -0.00022   0.00005  -0.00017  -1.14082
   D133       3.07036   0.00000  -0.00022   0.00004  -0.00017   3.07018
   D134       0.98259   0.00000  -0.00021   0.00004  -0.00017   0.98242
   D135       0.99106   0.00000  -0.00019   0.00004  -0.00016   0.99090
   D136      -1.08112   0.00000  -0.00019   0.00003  -0.00016  -1.08128
   D137       3.11430   0.00000  -0.00018   0.00003  -0.00015   3.11415
   D138       3.00379   0.00000  -0.00019   0.00003  -0.00016   3.00362
   D139       0.93160   0.00000  -0.00018   0.00002  -0.00016   0.93144
   D140      -1.15616   0.00000  -0.00018   0.00002  -0.00016  -1.15632
   D141       1.23858   0.00000   0.00010   0.00055   0.00065   1.23924
   D142      -1.83484   0.00000   0.00012   0.00048   0.00059  -1.83424
   D143      -2.92658   0.00000   0.00010   0.00054   0.00064  -2.92594
   D144       0.28318   0.00000   0.00012   0.00046   0.00058   0.28376
   D145      -0.85711   0.00000   0.00012   0.00055   0.00067  -0.85644
   D146       2.35266   0.00000   0.00014   0.00047   0.00061   2.35327
   D147      -2.87970   0.00001  -0.00038   0.00078   0.00040  -2.87930
   D148       0.19113   0.00001  -0.00040   0.00086   0.00046   0.19159
   D149       2.83706  -0.00001  -0.00003   0.00010   0.00007   2.83712
   D150      -0.06308   0.00000  -0.00005   0.00004  -0.00001  -0.06309
   D151      -0.23371  -0.00001  -0.00002   0.00002   0.00000  -0.23371
   D152      -3.13386   0.00000  -0.00003  -0.00004  -0.00007  -3.13393
   D153       1.67050   0.00000   0.00038  -0.00097  -0.00058   1.66991
   D154      -2.78893   0.00001   0.00032  -0.00093  -0.00060  -2.78953
   D155      -0.43838   0.00001   0.00034  -0.00099  -0.00065  -0.43903
         Item               Value     Threshold  Converged?
 Maximum Force            0.000038     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.005257     0.001800     NO 
 RMS     Displacement     0.000702     0.001200     YES
 Predicted change in Energy=-5.268071D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.146783    0.755410    0.977859
      2          6           0       -4.496846    1.505248   -0.327928
      3          6           0       -4.628373    0.586376   -1.578951
      4          6           0       -3.352191   -0.185644   -1.861212
      5          8           0       -2.371785    0.507694   -2.447055
      6          8           0       -3.218743   -1.399096   -1.519604
      7          6           0       -1.297050    5.024137    1.769581
      8          6           0       -0.694960    4.559672    0.423938
      9          6           0       -0.232608    3.131244    0.454280
     10          6           0       -0.395073    2.082360   -0.434686
     11          7           0        0.514283    2.597329    1.516628
     12          6           0        0.779088    1.280774    1.254991
     13          7           0        0.244029    0.938579    0.072558
     14          6           0        6.037033    1.245829    1.191907
     15          6           0        5.965960   -0.194668    0.609688
     16          6           0        4.732234   -0.420308   -0.219463
     17          6           0        3.495046   -0.963565    0.089113
     18          7           0        4.603491    0.029452   -1.543249
     19          6           0        3.333702   -0.232394   -1.984739
     20          7           0        2.630955   -0.830219   -1.009755
     21          1           0       -4.869493   -0.045230    1.180811
     22          1           0       -4.152559    1.444107    1.832757
     23          1           0       -3.150507    0.302451    0.911668
     24          1           0       -5.453917    2.029849   -0.204313
     25          1           0       -3.737108    2.273078   -0.529340
     26          1           0       -5.433922   -0.138931   -1.422853
     27          1           0       -4.868120    1.203711   -2.452193
     28          1           0       -2.132445    4.383005    2.074945
     29          1           0       -1.672438    6.049805    1.682920
     30          1           0       -0.551920    5.026382    2.577703
     31          1           0       -1.440712    4.659980   -0.372086
     32          1           0        0.140380    5.220616    0.149723
     33          1           0       -0.940568    2.056883   -1.365119
     34          1           0        0.783810    3.100216    2.352415
     35          1           0        1.332692    0.632100    1.913516
     36          1           0        6.057122    2.001973    0.396905
     37          1           0        5.172233    1.449586    1.834575
     38          1           0        6.945732    1.365557    1.792784
     39          1           0        5.971600   -0.918989    1.431856
     40          1           0        6.866735   -0.395348    0.013407
     41          1           0        3.180088   -1.443209    1.001932
     42          1           0        5.337077    0.464956   -2.089281
     43          1           0        2.961809    0.023655   -2.964050
     44          8           0       -0.265580   -0.676394   -2.675591
     45          1           0       -0.140828   -1.255436   -3.446591
     46          1           0       -1.409986   -0.064479   -2.631781
     47          6           0       -2.329336   -1.743396    3.198238
     48          1           0       -2.396149   -1.164615    2.272375
     49          1           0       -3.199777   -2.411927    3.244050
     50          1           0       -2.408978   -1.042819    4.038548
     51          6           0       -1.005984   -2.538026    3.287225
     52          1           0       -0.939603   -3.044407    4.258790
     53          1           0       -0.154404   -1.846517    3.228368
     54          6           0       -0.839533   -3.622038    2.178015
     55          1           0       -1.598841   -4.403468    2.304225
     56          1           0        0.148382   -4.087761    2.265035
     57          6           0       -0.961419   -2.985023    0.807275
     58          8           0       -0.006993   -2.219903    0.391498
     59          7           0       -2.086420   -3.172132    0.107803
     60          1           0       -2.359366   -2.574674   -0.699658
     61          1           0       -2.806577   -3.777892    0.483368
     62         30           0        0.556785   -0.847587   -0.935936
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1720558      0.1089051      0.0929904
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2967.2352284489 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19720 LenP2D=   74295.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000008   -0.000033   -0.000009 Ang=   0.00 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48722021     A.U. after    7 cycles
            NFock=  7  Conv=0.62D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19720 LenP2D=   74295.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000478   -0.000000236    0.000003798
      3        6          -0.000002177   -0.000002124   -0.000000896
      4        6           0.000009156    0.000008497    0.000001895
      5        8          -0.000003691   -0.000003791   -0.000002333
      6        8          -0.000002450   -0.000003752   -0.000001001
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000006506    0.000000862   -0.000000015
      9        6          -0.000008933   -0.000000212   -0.000030077
     10        6           0.000006493    0.000008243    0.000011892
     11        7           0.000016302   -0.000004427    0.000012183
     12        6           0.000000831   -0.000000950    0.000000957
     13        7          -0.000018662   -0.000006733   -0.000012541
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000001209    0.000002488   -0.000000950
     16        6           0.000005033   -0.000001964   -0.000000541
     17        6          -0.000002388    0.000000833    0.000007737
     18        7           0.000003556   -0.000006702   -0.000001694
     19        6           0.000005957   -0.000003732    0.000004336
     20        7          -0.000010998    0.000010604   -0.000017493
     21        1           0.000003679    0.000003215   -0.000003715
     22        1           0.000000206    0.000001785    0.000000348
     23        1          -0.000000759    0.000000302    0.000000012
     24        1          -0.000001380    0.000000073   -0.000001151
     25        1           0.000000044    0.000000715   -0.000000856
     26        1           0.000000131    0.000000416    0.000000124
     27        1          -0.000000050    0.000001345    0.000000570
     28        1           0.000001715    0.000000371   -0.000000661
     29        1           0.000000811   -0.000003175    0.000001326
     30        1          -0.000000592    0.000000939   -0.000000019
     31        1           0.000000260    0.000000598    0.000001391
     32        1          -0.000001147   -0.000000930    0.000000927
     33        1          -0.000002298   -0.000003478    0.000002544
     34        1          -0.000006168    0.000001057    0.000000922
     35        1          -0.000001257    0.000001662   -0.000001268
     36        1          -0.000000934    0.000001017   -0.000000301
     37        1          -0.000003617    0.000000499    0.000001150
     38        1          -0.000002630   -0.000001274   -0.000002444
     39        1          -0.000002573    0.000001217    0.000001670
     40        1           0.000000543   -0.000001659    0.000001176
     41        1           0.000000150   -0.000003058   -0.000000421
     42        1          -0.000000900    0.000004931    0.000000659
     43        1           0.000000576   -0.000000702   -0.000000762
     44        8          -0.000005002    0.000004306    0.000013116
     45        1          -0.000003402   -0.000002588   -0.000008324
     46        1          -0.000002522    0.000003576   -0.000008737
     47        6           0.000000000    0.000000000    0.000000000
     48        1           0.000000993   -0.000001448    0.000003813
     49        1           0.000004967    0.000002829    0.000001693
     50        1          -0.000000224   -0.000001156   -0.000000600
     51        6           0.000001521    0.000002842    0.000001576
     52        1          -0.000003259    0.000001365   -0.000006179
     53        1          -0.000001677   -0.000001287   -0.000001384
     54        6           0.000004378   -0.000007621   -0.000004019
     55        1           0.000002279    0.000002979    0.000001439
     56        1          -0.000001393    0.000001894   -0.000000663
     57        6          -0.000027872   -0.000013444    0.000015563
     58        8           0.000024858    0.000013270   -0.000013108
     59        7           0.000000348   -0.000004445   -0.000008386
     60        1           0.000001064   -0.000003455    0.000006033
     61        1           0.000000797    0.000001582   -0.000000319
     62       30           0.000021994   -0.000003746    0.000022795
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000030077 RMS     0.000006336

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000032090 RMS     0.000003790
 Search for a local minimum.
 Step number 121 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   89   90   91   92   93
                                                     94   95   96   97   98
                                                     99  100  101  103  104
                                                    102  105  106  107  108
                                                    109  110  111  112  113
                                                    114  115  116  117  118
                                                    119  120  121
 DE= -1.35D-07 DEPred=-5.27D-08 R= 2.56D+00
 Trust test= 2.56D+00 RLast= 5.03D-03 DXMaxT set to 2.47D-01
 ITU=  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1 -1  0  0 -1  1
 ITU=  1  1  1 -1 -1 -1  0  1  1  0  0  0  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0  0 -1  0  0  0  0  0  0 -1  1  1  1  1
 ITU=  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0  0
     Eigenvalues ---    0.00028   0.00041   0.00071   0.00118   0.00188
     Eigenvalues ---    0.00224   0.00231   0.00263   0.00284   0.00303
     Eigenvalues ---    0.00320   0.00356   0.00456   0.00718   0.00968
     Eigenvalues ---    0.01077   0.01257   0.01460   0.01620   0.01721
     Eigenvalues ---    0.01871   0.02056   0.02124   0.02332   0.02401
     Eigenvalues ---    0.02437   0.02606   0.02740   0.02833   0.03052
     Eigenvalues ---    0.03127   0.03333   0.03605   0.03760   0.03928
     Eigenvalues ---    0.04047   0.04132   0.04302   0.04352   0.04393
     Eigenvalues ---    0.04605   0.04664   0.04716   0.04897   0.05113
     Eigenvalues ---    0.05203   0.05277   0.05382   0.05399   0.05423
     Eigenvalues ---    0.05470   0.05505   0.05532   0.05574   0.05607
     Eigenvalues ---    0.05663   0.05701   0.06208   0.07193   0.08356
     Eigenvalues ---    0.08602   0.08736   0.08868   0.09049   0.09339
     Eigenvalues ---    0.09483   0.09641   0.10080   0.11621   0.12260
     Eigenvalues ---    0.12327   0.12435   0.12611   0.12743   0.12954
     Eigenvalues ---    0.13129   0.13250   0.14639   0.14740   0.15257
     Eigenvalues ---    0.15463   0.15590   0.15877   0.15883   0.15939
     Eigenvalues ---    0.15991   0.15997   0.16005   0.16027   0.16035
     Eigenvalues ---    0.16063   0.16079   0.16102   0.16150   0.16184
     Eigenvalues ---    0.16440   0.16753   0.16784   0.17425   0.18504
     Eigenvalues ---    0.19112   0.20412   0.20763   0.21333   0.22055
     Eigenvalues ---    0.22544   0.22947   0.23221   0.23301   0.23786
     Eigenvalues ---    0.24438   0.24705   0.25184   0.25873   0.26476
     Eigenvalues ---    0.27556   0.28198   0.28900   0.29291   0.29587
     Eigenvalues ---    0.29847   0.30570   0.31033   0.32638   0.32803
     Eigenvalues ---    0.33857   0.34379   0.35734   0.36687   0.36723
     Eigenvalues ---    0.36971   0.37013   0.37055   0.37165   0.37192
     Eigenvalues ---    0.37200   0.37203   0.37220   0.37229   0.37232
     Eigenvalues ---    0.37242   0.37246   0.37249   0.37261   0.37266
     Eigenvalues ---    0.37279   0.37290   0.37327   0.37404   0.37434
     Eigenvalues ---    0.37527   0.37741   0.38086   0.38770   0.39745
     Eigenvalues ---    0.42321   0.43627   0.44445   0.46859   0.47379
     Eigenvalues ---    0.47706   0.47760   0.48778   0.49829   0.50071
     Eigenvalues ---    0.50893   0.56118   0.57832   0.59844   0.59964
     Eigenvalues ---    0.60842   0.63497   0.69398   1.393361000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   121  120  119  118  117
 RFO step:  Lambda=-8.48159059D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.18094    0.02849   -0.39254    0.13426    0.04885
 Iteration  1 RMS(Cart)=  0.00052904 RMS(Int)=  0.00000011
 Iteration  2 RMS(Cart)=  0.00000016 RMS(Int)=  0.00000007
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438   0.00000   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00001   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734   0.00000   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383   0.00000   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00000   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691   0.00000   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00001   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00000   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00000   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00001   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00000   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00000   0.00000   0.00000   0.00000   6.28752
    R1        2.92137   0.00000  -0.00002   0.00000  -0.00002   2.92135
    R2        2.07399  -0.00001   0.00000  -0.00001  -0.00001   2.07398
    R3        2.07456   0.00000   0.00001   0.00000   0.00001   2.07457
    R4        2.07192   0.00000   0.00000   0.00000  -0.00001   2.07191
    R5        2.94378   0.00000   0.00001   0.00001   0.00002   2.94380
    R6        2.07567   0.00000   0.00000   0.00000   0.00000   2.07567
    R7        2.07641   0.00000   0.00000   0.00000   0.00000   2.07641
    R8        2.86861   0.00000   0.00001   0.00000   0.00000   2.86861
    R9        2.06953   0.00000   0.00000   0.00000   0.00000   2.06953
   R10        2.07107   0.00000  -0.00001   0.00000  -0.00001   2.07106
   R11        2.52484   0.00000   0.00000   0.00000   0.00000   2.52484
   R12        2.39554   0.00000   0.00000  -0.00001  -0.00001   2.39552
   R13        2.14345   0.00000  -0.00002  -0.00009  -0.00011   2.14334
   R14        6.86766   0.00000   0.00044   0.00029   0.00073   6.86839
   R15        2.92083   0.00001   0.00003   0.00000   0.00002   2.92085
   R16        2.07197   0.00000  -0.00001   0.00000   0.00000   2.07197
   R17        2.07045   0.00000   0.00000   0.00000   0.00000   2.07045
   R18        2.07723   0.00000  -0.00001   0.00000   0.00000   2.07722
   R19        2.83780   0.00000   0.00000   0.00001   0.00001   2.83781
   R20        2.06997   0.00000  -0.00001   0.00000   0.00000   2.06997
   R21        2.07856   0.00000   0.00000   0.00000   0.00000   2.07856
   R22        2.61631  -0.00001   0.00000  -0.00001  -0.00001   2.61630
   R23        2.65336   0.00001   0.00001   0.00002   0.00003   2.65339
   R24        2.65504   0.00000   0.00001  -0.00001   0.00000   2.65504
   R25        2.03873   0.00000   0.00000  -0.00001   0.00000   2.03873
   R26        2.58547   0.00000   0.00002  -0.00001   0.00001   2.58548
   R27        1.91234   0.00000   0.00000   0.00000   0.00000   1.91234
   R28        2.53641   0.00000  -0.00001   0.00001   0.00000   2.53641
   R29        2.03610   0.00000  -0.00001   0.00000  -0.00001   2.03609
   R30        3.92102   0.00000   0.00006  -0.00003   0.00004   3.92105
   R31        2.93915   0.00000  -0.00002   0.00000  -0.00001   2.93914
   R32        2.07370   0.00000   0.00001   0.00000   0.00000   2.07370
   R33        2.07218   0.00000   0.00000   0.00000   0.00000   2.07218
   R34        2.07106   0.00000   0.00000   0.00000   0.00000   2.07106
   R35        2.84119   0.00000   0.00000   0.00000   0.00000   2.84118
   R36        2.07064   0.00000   0.00000   0.00000   0.00000   2.07064
   R37        2.07631   0.00000   0.00000   0.00000   0.00000   2.07631
   R38        2.61915   0.00000  -0.00001   0.00000  -0.00001   2.61914
   R39        2.65321   0.00000   0.00000   0.00000   0.00000   2.65321
   R40        2.65367   0.00001   0.00000   0.00000   0.00001   2.65368
   R41        2.03748   0.00000   0.00000   0.00000   0.00000   2.03749
   R42        2.58819   0.00000   0.00001   0.00000   0.00001   2.58820
   R43        1.91410   0.00000   0.00000   0.00000   0.00000   1.91410
   R44        2.53663   0.00000  -0.00001   0.00000  -0.00001   2.53662
   R45        2.03785   0.00000   0.00000   0.00000   0.00000   2.03785
   R46        3.92223   0.00000  -0.00005  -0.00001  -0.00007   3.92217
   R47        1.83731   0.00001   0.00000   0.00001   0.00001   1.83732
   R48        2.45375   0.00000  -0.00001   0.00014   0.00013   2.45389
   R49        3.65064   0.00001   0.00001   0.00001   0.00002   3.65066
   R50        2.06722   0.00000   0.00000   0.00000   0.00000   2.06722
   R51        2.07586  -0.00001  -0.00001   0.00000  -0.00001   2.07585
   R52        2.07291   0.00000   0.00000   0.00000   0.00000   2.07291
   R53        2.92182   0.00000  -0.00002   0.00001   0.00000   2.92182
   R54        2.07420  -0.00001   0.00000   0.00000   0.00000   2.07420
   R55        2.07598   0.00000  -0.00001   0.00001   0.00000   2.07598
   R56        2.94769   0.00000   0.00001   0.00001   0.00002   2.94771
   R57        2.07277   0.00000  -0.00001   0.00000  -0.00001   2.07277
   R58        2.07048   0.00000   0.00000   0.00000   0.00000   2.07047
   R59        2.86564   0.00000  -0.00002   0.00001   0.00000   2.86564
   R60        2.44149   0.00003   0.00002   0.00001   0.00003   2.44152
   R61        2.52821   0.00000   0.00000   0.00000   0.00000   2.52820
   R62        3.76202   0.00000  -0.00003   0.00001  -0.00003   3.76199
   R63        1.96699  -0.00001  -0.00001  -0.00001  -0.00002   1.96697
   R64        1.91471   0.00000   0.00000   0.00000   0.00000   1.91471
    A1        1.94006   0.00000   0.00003  -0.00002   0.00001   1.94006
    A2        1.93081   0.00000  -0.00002   0.00000  -0.00002   1.93080
    A3        1.93387   0.00000   0.00001   0.00000   0.00001   1.93388
    A4        1.88618   0.00000  -0.00001   0.00001   0.00001   1.88618
    A5        1.88404   0.00000  -0.00001   0.00000  -0.00002   1.88402
    A6        1.88700   0.00000   0.00000   0.00001   0.00002   1.88702
    A7        1.99473   0.00000   0.00003   0.00000   0.00003   1.99476
    A8        1.91124   0.00000   0.00000   0.00000   0.00000   1.91124
    A9        1.91474   0.00000  -0.00001   0.00000   0.00000   1.91474
   A10        1.87395   0.00000  -0.00001   0.00000  -0.00002   1.87393
   A11        1.90008   0.00000  -0.00001   0.00000   0.00000   1.90008
   A12        1.86434   0.00000  -0.00001   0.00000  -0.00001   1.86433
   A13        1.95879   0.00000  -0.00003   0.00000  -0.00003   1.95876
   A14        1.91590   0.00000  -0.00001  -0.00001  -0.00003   1.91588
   A15        1.90296   0.00000   0.00000   0.00000   0.00000   1.90296
   A16        1.88395   0.00000   0.00002   0.00000   0.00002   1.88397
   A17        1.89887   0.00000   0.00002   0.00001   0.00002   1.89889
   A18        1.90257   0.00000   0.00002   0.00001   0.00002   1.90259
   A19        2.02029   0.00000  -0.00001   0.00000  -0.00002   2.02027
   A20        2.12377   0.00000  -0.00001   0.00000   0.00000   2.12377
   A21        2.13845   0.00000   0.00002   0.00000   0.00002   2.13847
   A22        2.01734   0.00000  -0.00001   0.00000  -0.00001   2.01734
   A23        1.47910   0.00000  -0.00008  -0.00005  -0.00013   1.47897
   A24        1.94287   0.00000  -0.00001   0.00001   0.00000   1.94287
   A25        1.92401   0.00000   0.00000  -0.00001   0.00000   1.92400
   A26        1.95693   0.00000  -0.00001   0.00001   0.00000   1.95692
   A27        1.88428   0.00000   0.00001  -0.00001   0.00000   1.88428
   A28        1.88907   0.00000   0.00001   0.00001   0.00002   1.88908
   A29        1.86345   0.00000   0.00001  -0.00002  -0.00001   1.86344
   A30        1.96946   0.00000  -0.00001   0.00002   0.00001   1.96946
   A31        1.91767   0.00000   0.00001  -0.00001   0.00000   1.91766
   A32        1.90955   0.00000  -0.00002   0.00000  -0.00001   1.90954
   A33        1.88746   0.00000   0.00001   0.00000   0.00002   1.88748
   A34        1.92068   0.00000   0.00000   0.00000   0.00000   1.92068
   A35        1.85547   0.00000   0.00001  -0.00001   0.00000   1.85547
   A36        2.30707   0.00001   0.00003   0.00003   0.00006   2.30713
   A37        2.14214  -0.00001  -0.00003  -0.00002  -0.00005   2.14209
   A38        1.83397   0.00000   0.00000  -0.00001  -0.00001   1.83396
   A39        1.90875   0.00000   0.00000   0.00001   0.00001   1.90876
   A40        2.25361   0.00000   0.00001   0.00000   0.00001   2.25362
   A41        2.12015   0.00000  -0.00002  -0.00001  -0.00002   2.12013
   A42        1.90094   0.00000  -0.00001   0.00000  -0.00001   1.90093
   A43        2.18657   0.00000   0.00000  -0.00002  -0.00002   2.18656
   A44        2.19516   0.00000   0.00000   0.00001   0.00002   2.19518
   A45        1.91414   0.00000   0.00000   0.00000   0.00001   1.91415
   A46        2.16747   0.00000  -0.00003   0.00001  -0.00002   2.16745
   A47        2.20156   0.00000   0.00002  -0.00001   0.00001   2.20157
   A48        1.86694   0.00000   0.00000   0.00000  -0.00001   1.86694
   A49        2.20668   0.00001   0.00009  -0.00001   0.00008   2.20676
   A50        2.19884  -0.00001  -0.00011   0.00000  -0.00012   2.19872
   A51        1.94747   0.00000   0.00001   0.00000   0.00001   1.94748
   A52        1.93419   0.00000   0.00000   0.00000   0.00000   1.93419
   A53        1.92229   0.00000   0.00001  -0.00001   0.00000   1.92230
   A54        1.88704   0.00000   0.00000  -0.00001  -0.00001   1.88703
   A55        1.88257   0.00000  -0.00002   0.00001  -0.00001   1.88256
   A56        1.88838   0.00000   0.00000   0.00001   0.00001   1.88839
   A57        1.96377   0.00000   0.00002   0.00000   0.00002   1.96378
   A58        1.90828   0.00000  -0.00001  -0.00001  -0.00001   1.90827
   A59        1.91224   0.00000   0.00001   0.00001   0.00002   1.91226
   A60        1.89528   0.00000  -0.00002  -0.00001  -0.00002   1.89525
   A61        1.92413   0.00000   0.00000   0.00001   0.00001   1.92414
   A62        1.85693   0.00000   0.00000   0.00000   0.00000   1.85693
   A63        2.30301   0.00000   0.00000  -0.00001  -0.00001   2.30300
   A64        2.14974   0.00000   0.00000   0.00001   0.00002   2.14975
   A65        1.82722   0.00000   0.00000   0.00000   0.00000   1.82722
   A66        1.91541   0.00000   0.00001   0.00000   0.00001   1.91541
   A67        2.24415   0.00000  -0.00001   0.00000  -0.00001   2.24415
   A68        2.12351   0.00000   0.00000   0.00000   0.00000   2.12350
   A69        1.90466   0.00000   0.00000   0.00000   0.00000   1.90466
   A70        2.18903   0.00000   0.00001   0.00000   0.00001   2.18903
   A71        2.18939   0.00000   0.00000   0.00000  -0.00001   2.18938
   A72        1.91387   0.00000   0.00000   0.00000   0.00000   1.91387
   A73        2.17373   0.00000   0.00000   0.00000   0.00000   2.17373
   A74        2.19544   0.00000   0.00000   0.00000   0.00001   2.19545
   A75        1.86348   0.00000  -0.00001   0.00000   0.00000   1.86348
   A76        2.19728  -0.00001  -0.00005  -0.00005  -0.00010   2.19718
   A77        2.15644   0.00002   0.00006   0.00012   0.00018   2.15662
   A78        2.00480  -0.00001   0.00004  -0.00006  -0.00002   2.00478
   A79        2.22271   0.00000   0.00003   0.00000   0.00002   2.22274
   A80        1.96770   0.00001   0.00002   0.00008   0.00009   1.96779
   A81        1.04072   0.00000  -0.00022  -0.00017  -0.00039   1.04033
   A82        3.00405  -0.00001   0.00005   0.00002   0.00007   3.00412
   A83        1.88483   0.00000   0.00001   0.00000   0.00001   1.88484
   A84        1.88180   0.00000   0.00000   0.00001   0.00000   1.88180
   A85        1.95293   0.00000  -0.00002   0.00000  -0.00002   1.95291
   A86        1.87466   0.00000   0.00000  -0.00001  -0.00001   1.87465
   A87        1.94231   0.00000   0.00003  -0.00001   0.00002   1.94233
   A88        1.92441   0.00000  -0.00001   0.00000  -0.00001   1.92440
   A89        1.91751  -0.00001   0.00002  -0.00002   0.00000   1.91751
   A90        1.91440   0.00000  -0.00002   0.00001  -0.00001   1.91439
   A91        1.99058   0.00001   0.00002   0.00002   0.00003   1.99062
   A92        1.86601   0.00000   0.00001   0.00000   0.00001   1.86602
   A93        1.87798   0.00000  -0.00001   0.00000  -0.00001   1.87796
   A94        1.89297   0.00000  -0.00001  -0.00001  -0.00002   1.89295
   A95        1.91708   0.00000   0.00001  -0.00001   0.00000   1.91707
   A96        1.91255   0.00000  -0.00001  -0.00001  -0.00002   1.91252
   A97        1.92013   0.00000  -0.00002   0.00001  -0.00001   1.92012
   A98        1.88833   0.00000   0.00001   0.00000   0.00001   1.88834
   A99        1.92585   0.00000   0.00000   0.00002   0.00002   1.92586
   A100       1.89951   0.00000   0.00001  -0.00001   0.00001   1.89952
   A101       2.07178   0.00000  -0.00002   0.00001   0.00000   2.07178
   A102       2.07308   0.00000   0.00002   0.00002   0.00003   2.07312
   A103       2.13621   0.00000   0.00000  -0.00003  -0.00003   2.13618
   A104       2.55354   0.00001   0.00000  -0.00005  -0.00005   2.55348
   A105       2.14814   0.00000  -0.00001  -0.00004  -0.00005   2.14809
   A106       2.08001   0.00000   0.00000   0.00001   0.00000   2.08001
   A107       2.03121   0.00000   0.00001   0.00002   0.00002   2.03124
   A108       1.73221   0.00001   0.00000   0.00012   0.00012   1.73234
   A109       1.87260  -0.00001  -0.00005  -0.00006  -0.00011   1.87249
   A110       1.79942   0.00000   0.00000  -0.00010  -0.00010   1.79932
   A111       1.97429   0.00000  -0.00005  -0.00001  -0.00007   1.97423
   A112       1.88861   0.00000   0.00006  -0.00005   0.00000   1.88861
   A113       2.14241   0.00000   0.00004   0.00010   0.00014   2.14255
    D1       -0.96237   0.00000  -0.00013   0.00001  -0.00012  -0.96249
    D2        1.14051   0.00000  -0.00012   0.00000  -0.00013   1.14039
    D3       -3.10181   0.00000  -0.00014   0.00000  -0.00014  -3.10195
    D4       -3.05799   0.00000  -0.00013   0.00001  -0.00012  -3.05811
    D5       -0.95511   0.00000  -0.00012   0.00000  -0.00013  -0.95523
    D6        1.08576   0.00000  -0.00014   0.00000  -0.00014   1.08562
    D7        1.13259   0.00000  -0.00012  -0.00001  -0.00014   1.13246
    D8       -3.04771   0.00000  -0.00012  -0.00002  -0.00014  -3.04785
    D9       -1.00684   0.00000  -0.00013  -0.00002  -0.00015  -1.00699
   D10       -1.02827   0.00000   0.00010  -0.00005   0.00004  -1.02823
   D11        1.06680   0.00000   0.00009  -0.00006   0.00003   1.06683
   D12       -3.13333   0.00000   0.00010  -0.00006   0.00004  -3.13329
   D13        3.13140   0.00000   0.00009  -0.00005   0.00004   3.13144
   D14       -1.05672   0.00000   0.00008  -0.00005   0.00002  -1.05669
   D15        1.02634   0.00000   0.00009  -0.00006   0.00003   1.02637
   D16        1.11913   0.00000   0.00011  -0.00005   0.00006   1.11919
   D17       -3.06899   0.00000   0.00010  -0.00005   0.00004  -3.06895
   D18       -0.98594   0.00000   0.00011  -0.00005   0.00005  -0.98588
   D19       -1.35280   0.00000  -0.00036  -0.00027  -0.00063  -1.35343
   D20        1.75028   0.00000  -0.00031  -0.00034  -0.00065   1.74963
   D21        2.81684   0.00000  -0.00033  -0.00026  -0.00059   2.81625
   D22       -0.36326   0.00000  -0.00029  -0.00032  -0.00061  -0.36387
   D23        0.75462   0.00000  -0.00037  -0.00027  -0.00064   0.75399
   D24       -2.42548   0.00000  -0.00032  -0.00033  -0.00066  -2.42614
   D25        3.11456   0.00000  -0.00013  -0.00015  -0.00027   3.11428
   D26        0.01183   0.00000  -0.00017  -0.00008  -0.00025   0.01158
   D27        2.99739   0.00000   0.00006   0.00011   0.00017   2.99756
   D28       -0.18534   0.00000   0.00011   0.00004   0.00015  -0.18519
   D29       -1.48329   0.00000  -0.00001   0.00031   0.00031  -1.48299
   D30        1.06507   0.00000   0.00015   0.00025   0.00040   1.06548
   D31       -0.99374   0.00000   0.00008   0.00006   0.00014  -0.99360
   D32        1.11406   0.00000   0.00010   0.00006   0.00016   1.11422
   D33       -3.13828   0.00000   0.00010   0.00005   0.00015  -3.13813
   D34       -3.08431   0.00000   0.00008   0.00007   0.00014  -3.08417
   D35       -0.97651   0.00000   0.00009   0.00007   0.00017  -0.97634
   D36        1.05433   0.00000   0.00010   0.00006   0.00016   1.05449
   D37        1.12539   0.00000   0.00007   0.00009   0.00016   1.12555
   D38       -3.05000   0.00000   0.00009   0.00009   0.00018  -3.04982
   D39       -1.01916   0.00000   0.00009   0.00008   0.00017  -1.01898
   D40        2.35085   0.00000  -0.00032   0.00043   0.00011   2.35097
   D41       -0.78725   0.00000  -0.00026   0.00038   0.00012  -0.78713
   D42        0.22592   0.00000  -0.00033   0.00043   0.00010   0.22602
   D43       -2.91218   0.00000  -0.00027   0.00038   0.00011  -2.91207
   D44       -1.79401   0.00000  -0.00034   0.00044   0.00010  -1.79391
   D45        1.35108   0.00000  -0.00029   0.00039   0.00010   1.35118
   D46        3.13978   0.00000   0.00005  -0.00005   0.00000   3.13978
   D47       -0.04131   0.00000  -0.00003  -0.00008  -0.00012  -0.04143
   D48       -0.00486   0.00000   0.00000   0.00000   0.00000  -0.00486
   D49        3.09724   0.00000  -0.00009  -0.00004  -0.00013   3.09712
   D50        3.13953   0.00000  -0.00005   0.00005  -0.00001   3.13953
   D51        0.03080   0.00000   0.00001   0.00013   0.00014   0.03094
   D52        0.00062   0.00000  -0.00001   0.00001   0.00000   0.00062
   D53       -3.10812   0.00000   0.00005   0.00009   0.00015  -3.10797
   D54        0.00740   0.00000   0.00002  -0.00001   0.00001   0.00741
   D55       -2.98418   0.00000   0.00019   0.00013   0.00031  -2.98387
   D56       -3.09827   0.00000   0.00009   0.00003   0.00012  -3.09815
   D57        0.19333   0.00000   0.00026   0.00016   0.00042   0.19375
   D58        0.00405   0.00000   0.00002  -0.00002   0.00000   0.00406
   D59       -3.13415   0.00000  -0.00011   0.00004  -0.00008  -3.13423
   D60        3.11258   0.00000  -0.00004  -0.00010  -0.00014   3.11244
   D61       -0.02562   0.00000  -0.00018  -0.00005  -0.00022  -0.02584
   D62       -0.00695   0.00000  -0.00002   0.00001  -0.00001  -0.00696
   D63        2.98549   0.00000  -0.00017  -0.00012  -0.00029   2.98521
   D64        3.13117   0.00000   0.00011  -0.00004   0.00008   3.13124
   D65       -0.15957   0.00000  -0.00003  -0.00017  -0.00020  -0.15978
   D66        2.01253   0.00000  -0.00015  -0.00064  -0.00079   2.01174
   D67       -0.04454   0.00000  -0.00007  -0.00066  -0.00073  -0.04527
   D68       -2.32842   0.00000  -0.00009  -0.00068  -0.00077  -2.32920
   D69       -0.95148   0.00000   0.00004  -0.00048  -0.00044  -0.95192
   D70       -3.00854   0.00000   0.00012  -0.00050  -0.00039  -3.00893
   D71        0.99075   0.00000   0.00010  -0.00053  -0.00043   0.99032
   D72       -1.05732   0.00000   0.00003   0.00001   0.00004  -1.05728
   D73        3.11847   0.00000   0.00005   0.00002   0.00007   3.11853
   D74        1.08968   0.00000   0.00004   0.00003   0.00007   1.08975
   D75        1.04661   0.00000   0.00004   0.00000   0.00004   1.04665
   D76       -1.06079   0.00000   0.00005   0.00001   0.00006  -1.06072
   D77       -3.08958   0.00000   0.00005   0.00002   0.00007  -3.08951
   D78        3.13560   0.00000   0.00004   0.00000   0.00005   3.13565
   D79        1.02820   0.00000   0.00006   0.00002   0.00007   1.02827
   D80       -1.00059   0.00000   0.00006   0.00002   0.00008  -1.00051
   D81       -1.66478   0.00000  -0.00030  -0.00005  -0.00035  -1.66513
   D82        1.37680   0.00000  -0.00022  -0.00006  -0.00027   1.37652
   D83        0.45007   0.00000  -0.00031  -0.00006  -0.00037   0.44970
   D84       -2.79154   0.00000  -0.00023  -0.00007  -0.00029  -2.79183
   D85        2.47808   0.00000  -0.00032  -0.00006  -0.00038   2.47770
   D86       -0.76352   0.00000  -0.00024  -0.00007  -0.00031  -0.76383
   D87        3.04026   0.00000   0.00007  -0.00003   0.00003   3.04029
   D88       -0.11806   0.00000   0.00000  -0.00005  -0.00005  -0.11811
   D89       -0.01482   0.00000   0.00000  -0.00003  -0.00003  -0.01485
   D90        3.11005   0.00000  -0.00007  -0.00005  -0.00012   3.10993
   D91       -3.05606   0.00000  -0.00005   0.00002  -0.00003  -3.05609
   D92        0.10080   0.00000  -0.00024  -0.00004  -0.00027   0.10053
   D93        0.00869   0.00000   0.00001   0.00002   0.00003   0.00872
   D94       -3.11764   0.00000  -0.00018  -0.00004  -0.00022  -3.11786
   D95        0.01571   0.00000  -0.00001   0.00003   0.00002   0.01573
   D96       -2.75144  -0.00001  -0.00004  -0.00020  -0.00025  -2.75169
   D97       -3.11052   0.00000   0.00005   0.00005   0.00010  -3.11043
   D98        0.40551   0.00000   0.00002  -0.00019  -0.00016   0.40535
   D99        0.00082   0.00000  -0.00002   0.00000  -0.00002   0.00081
   D100       3.12529   0.00000   0.00000   0.00000   0.00000   3.12529
   D101       3.12715   0.00000   0.00017   0.00006   0.00023   3.12737
   D102      -0.03157   0.00000   0.00019   0.00006   0.00025  -0.03132
   D103      -0.00995   0.00000   0.00002  -0.00002   0.00000  -0.00995
   D104       2.76814   0.00000   0.00002   0.00016   0.00018   2.76833
   D105      -3.13415   0.00000   0.00000  -0.00002  -0.00002  -3.13417
   D106      -0.35606   0.00000   0.00000   0.00017   0.00016  -0.35590
   D107       1.18608   0.00000   0.00002  -0.00013  -0.00011   1.18597
   D108      -3.11810   0.00000  -0.00006  -0.00014  -0.00019  -3.11829
   D109      -0.68447   0.00000   0.00001  -0.00006  -0.00006  -0.68453
   D110      -1.52181   0.00000   0.00000  -0.00037  -0.00037  -1.52218
   D111       0.45720  -0.00001  -0.00007  -0.00038  -0.00045   0.45675
   D112       2.89082   0.00000  -0.00001  -0.00030  -0.00031   2.89051
   D113      -0.82164   0.00000  -0.00008  -0.00009  -0.00018  -0.82181
   D114       1.84589   0.00001   0.00013  -0.00003   0.00010   1.84598
   D115       2.93837   0.00000   0.00045   0.00010   0.00055   2.93892
   D116       0.20119   0.00000   0.00027   0.00006   0.00033   0.20152
   D117       2.90089   0.00000  -0.00018   0.00013  -0.00005   2.90085
   D118       1.00866   0.00000  -0.00013   0.00003  -0.00010   1.00856
   D119      -1.30802   0.00000  -0.00020   0.00002  -0.00018  -1.30820
   D120      -0.70646   0.00001   0.00003   0.00017   0.00020  -0.70626
   D121      -2.59869   0.00000   0.00008   0.00006   0.00014  -2.59855
   D122       1.36782   0.00000   0.00001   0.00005   0.00006   1.36788
   D123       3.06711   0.00000  -0.00019   0.00006  -0.00012   3.06698
   D124       1.02076   0.00000  -0.00019   0.00007  -0.00013   1.02063
   D125      -1.10622   0.00000  -0.00018   0.00006  -0.00011  -1.10634
   D126      -1.10560   0.00000  -0.00017   0.00006  -0.00011  -1.10571
   D127       3.13123   0.00000  -0.00018   0.00007  -0.00011   3.13112
   D128       1.00426   0.00000  -0.00016   0.00006  -0.00010   1.00415
   D129       0.97282   0.00000  -0.00016   0.00005  -0.00011   0.97272
   D130      -1.07353   0.00000  -0.00017   0.00006  -0.00011  -1.07364
   D131       3.08268   0.00000  -0.00015   0.00005  -0.00010   3.08258
   D132      -1.14082   0.00000  -0.00017   0.00004  -0.00013  -1.14095
   D133       3.07018   0.00000  -0.00018   0.00005  -0.00013   3.07005
   D134       0.98242   0.00000  -0.00018   0.00006  -0.00012   0.98230
   D135       0.99090   0.00000  -0.00014   0.00002  -0.00012   0.99079
   D136      -1.08128   0.00000  -0.00015   0.00004  -0.00012  -1.08140
   D137       3.11415   0.00000  -0.00015   0.00005  -0.00010   3.11404
   D138       3.00362   0.00000  -0.00015   0.00002  -0.00013   3.00350
   D139       0.93144   0.00000  -0.00016   0.00003  -0.00012   0.93132
   D140      -1.15632   0.00000  -0.00015   0.00004  -0.00011  -1.15643
   D141       1.23924   0.00000  -0.00006   0.00003  -0.00002   1.23921
   D142      -1.83424   0.00000  -0.00008   0.00005  -0.00003  -1.83427
   D143      -2.92594   0.00000  -0.00006   0.00004  -0.00002  -2.92596
   D144       0.28376   0.00000  -0.00008   0.00005  -0.00002   0.28374
   D145      -0.85644   0.00000  -0.00004   0.00005   0.00001  -0.85643
   D146       2.35327   0.00000  -0.00006   0.00006   0.00000   2.35327
   D147      -2.87930   0.00001  -0.00019   0.00028   0.00008  -2.87921
   D148       0.19159   0.00001  -0.00017   0.00027   0.00009   0.19168
   D149       2.83712   0.00000  -0.00003  -0.00010  -0.00013   2.83699
   D150      -0.06309   0.00000   0.00003  -0.00003   0.00001  -0.06309
   D151      -0.23371   0.00000  -0.00005  -0.00009  -0.00014  -0.23385
   D152      -3.13393   0.00000   0.00001  -0.00001   0.00000  -3.13393
   D153       1.66991   0.00000   0.00007  -0.00041  -0.00034   1.66957
   D154      -2.78953   0.00001   0.00009  -0.00034  -0.00024  -2.78978
   D155      -0.43903   0.00001   0.00012  -0.00031  -0.00020  -0.43922
         Item               Value     Threshold  Converged?
 Maximum Force            0.000032     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.003448     0.001800     NO 
 RMS     Displacement     0.000529     0.001200     YES
 Predicted change in Energy=-1.836061D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.146655    0.755140    0.977908
      2          6           0       -4.496561    1.505292   -0.327727
      3          6           0       -4.628122    0.586737   -1.578991
      4          6           0       -3.352007   -0.185382   -1.861300
      5          8           0       -2.371734    0.507791   -2.447560
      6          8           0       -3.218496   -1.398721   -1.519342
      7          6           0       -1.297248    5.024072    1.769703
      8          6           0       -0.694777    4.559651    0.424202
      9          6           0       -0.232832    3.131085    0.454479
     10          6           0       -0.395112    2.082379   -0.434725
     11          7           0        0.513396    2.596806    1.517127
     12          6           0        0.777992    1.280222    1.255407
     13          7           0        0.243447    0.938350    0.072651
     14          6           0        6.037128    1.246394    1.191629
     15          6           0        5.965775   -0.194308    0.609970
     16          6           0        4.732130   -0.419982   -0.219287
     17          6           0        3.494887   -0.963139    0.089228
     18          7           0        4.603565    0.029546   -1.543168
     19          6           0        3.333807   -0.232302   -1.984760
     20          7           0        2.630919   -0.829926   -1.009760
     21          1           0       -4.869526   -0.045385    1.180715
     22          1           0       -4.152291    1.443694    1.832927
     23          1           0       -3.150484    0.301974    0.911633
     24          1           0       -5.453587    2.029966   -0.204057
     25          1           0       -3.736735    2.273097   -0.528917
     26          1           0       -5.433786   -0.138489   -1.423104
     27          1           0       -4.867710    1.204318   -2.452097
     28          1           0       -2.132844    4.383039    2.074717
     29          1           0       -1.672447    6.049806    1.683022
     30          1           0       -0.552383    5.026132    2.578068
     31          1           0       -1.440194    4.660321   -0.372087
     32          1           0        0.140857    5.220407    0.150427
     33          1           0       -0.940227    2.057143   -1.365384
     34          1           0        0.782523    3.099470    2.353178
     35          1           0        1.331158    0.631334    1.914085
     36          1           0        6.057491    2.002234    0.396341
     37          1           0        5.172300    1.450612    1.834114
     38          1           0        6.945788    1.366142    1.792559
     39          1           0        5.971076   -0.918296    1.432435
     40          1           0        6.866600   -0.395480    0.013930
     41          1           0        3.179832   -1.442696    1.002059
     42          1           0        5.337177    0.465090   -2.089133
     43          1           0        2.962047    0.023594   -2.964162
     44          8           0       -0.265434   -0.676230   -2.675739
     45          1           0       -0.140470   -1.255052   -3.446880
     46          1           0       -1.409932   -0.064326   -2.632069
     47          6           0       -2.328925   -1.743604    3.198125
     48          1           0       -2.395583   -1.164644    2.272361
     49          1           0       -3.199465   -2.412012    3.243763
     50          1           0       -2.408522   -1.043168    4.038557
     51          6           0       -1.005682   -2.538416    3.287049
     52          1           0       -0.939373   -3.044889    4.258572
     53          1           0       -0.154019   -1.847006    3.228251
     54          6           0       -0.839316   -3.622370    2.177752
     55          1           0       -1.598629   -4.403790    2.303962
     56          1           0        0.148598   -4.088102    2.264704
     57          6           0       -0.961255   -2.985253    0.807067
     58          8           0       -0.006826   -2.220101    0.391306
     59          7           0       -2.086267   -3.172280    0.107595
     60          1           0       -2.359221   -2.574654   -0.699722
     61          1           0       -2.806433   -3.778056    0.483116
     62         30           0        0.556784   -0.847634   -0.936023
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1720519      0.1089098      0.0929944
 Standard basis: LANL2DZ (5D, 7F)
 There are   331 symmetry adapted cartesian basis functions of A   symmetry.
 There are   329 symmetry adapted basis functions of A   symmetry.
   329 basis functions,   850 primitive gaussians,   331 cartesian basis functions
   110 alpha electrons      110 beta electrons
       nuclear repulsion energy      2967.2614562324 Hartrees.
 NAtoms=   62 NActive=   62 NUniq=   62 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19720 LenP2D=   74298.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   329 RedAO= T EigKep=  1.67D-03  NBF=   329
 NBsUse=   329 1.00D-06 EigRej= -1.00D+00 NBFU=   329
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000034    0.000008   -0.000020 Ang=   0.00 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1346.48722026     A.U. after    7 cycles
            NFock=  7  Conv=0.28D-08     -V/T= 1.9697
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   21945 NPrTT=  152941 LenC2=   19720 LenP2D=   74298.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001047    0.000003661   -0.000002593
      3        6          -0.000000367   -0.000004009    0.000002634
      4        6           0.000004170    0.000014856   -0.000002365
      5        8          -0.000005338   -0.000000950    0.000004820
      6        8          -0.000000623   -0.000008901    0.000000746
      7        6           0.000000000    0.000000000    0.000000000
      8        6           0.000003312    0.000001682    0.000001715
      9        6          -0.000005666    0.000001106   -0.000014103
     10        6          -0.000000208    0.000001786    0.000006856
     11        7           0.000010376   -0.000007422    0.000004553
     12        6           0.000004794    0.000008673    0.000003125
     13        7          -0.000011930   -0.000005043   -0.000008412
     14        6           0.000000000    0.000000000    0.000000000
     15        6          -0.000000549   -0.000000775   -0.000000561
     16        6           0.000005094   -0.000004071   -0.000003000
     17        6          -0.000004218   -0.000002824    0.000007689
     18        7          -0.000000972    0.000003180   -0.000002042
     19        6           0.000008039   -0.000001279    0.000004467
     20        7          -0.000005621    0.000003139   -0.000010207
     21        1           0.000001719    0.000001579   -0.000003539
     22        1           0.000000004    0.000000024   -0.000000110
     23        1          -0.000000369    0.000000524   -0.000000267
     24        1          -0.000000458    0.000000004   -0.000000729
     25        1           0.000000060    0.000000226   -0.000001033
     26        1           0.000000580   -0.000000027   -0.000000110
     27        1          -0.000000554    0.000000483   -0.000000405
     28        1           0.000000045    0.000000190    0.000000265
     29        1           0.000000948   -0.000003042    0.000000812
     30        1          -0.000000432   -0.000000470    0.000001107
     31        1          -0.000000801   -0.000000351    0.000000244
     32        1          -0.000001211   -0.000001493    0.000000203
     33        1           0.000002187   -0.000001580   -0.000000080
     34        1          -0.000002415    0.000000608    0.000000041
     35        1          -0.000003452   -0.000002229    0.000000694
     36        1          -0.000000788    0.000000208   -0.000000318
     37        1          -0.000003269    0.000000508    0.000001041
     38        1          -0.000002662   -0.000001508   -0.000001630
     39        1          -0.000001889    0.000001034    0.000001057
     40        1           0.000000333   -0.000000467    0.000000708
     41        1          -0.000000715    0.000000328    0.000000085
     42        1           0.000000576   -0.000000209   -0.000000537
     43        1           0.000000083    0.000000671   -0.000000093
     44        8          -0.000001428   -0.000002032    0.000008586
     45        1          -0.000005121    0.000001073   -0.000001306
     46        1           0.000002109    0.000000471   -0.000012155
     47        6           0.000000000    0.000000000    0.000000000
     48        1          -0.000000838   -0.000001782    0.000003777
     49        1           0.000003745    0.000001105    0.000001097
     50        1           0.000000085   -0.000000787   -0.000000480
     51        6           0.000002832   -0.000000777    0.000000922
     52        1          -0.000002160    0.000001429   -0.000005850
     53        1          -0.000001023   -0.000000974    0.000000311
     54        6           0.000002574   -0.000001408   -0.000002377
     55        1           0.000000795    0.000001729   -0.000000129
     56        1          -0.000001161    0.000000418   -0.000001086
     57        6          -0.000012597   -0.000005427    0.000009211
     58        8           0.000013806    0.000004740   -0.000004147
     59        7          -0.000001488   -0.000005187    0.000000379
     60        1          -0.000000297   -0.000001047   -0.000000395
     61        1           0.000000259    0.000001344   -0.000000834
     62       30           0.000012262    0.000003407    0.000008274
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000014856 RMS     0.000003931

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000016945 RMS     0.000002501
 Search for a local minimum.
 Step number 122 out of a maximum of  354
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   90   91   92   93   94
                                                     95   96   97   98   99
                                                    100  101  103  104  102
                                                    105  106  107  108  109
                                                    110  111  112  113  114
                                                    115  116  117  118  119
                                                    120  121  122
 DE= -4.88D-08 DEPred=-1.84D-08 R= 2.66D+00
 Trust test= 2.66D+00 RLast= 3.12D-03 DXMaxT set to 2.47D-01
 ITU=  0  0  0  0  0  0  0  0  1  1  1  1  1  1  1  1 -1  0  0 -1
 ITU=  1  1  1  1 -1 -1 -1  0  1  1  0  0  0  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0  0 -1  0  0  0  0  0  0 -1  1  1  1
 ITU=  1  1  1  1  1  1  1  0  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0 -1  1  1  1  0  1  0  1  0  0  0  0  0  0  0  0  0  0
     Eigenvalues ---    0.00030   0.00041   0.00079   0.00108   0.00176
     Eigenvalues ---    0.00213   0.00234   0.00265   0.00290   0.00298
     Eigenvalues ---    0.00324   0.00368   0.00453   0.00703   0.00959
     Eigenvalues ---    0.01084   0.01244   0.01378   0.01604   0.01714
     Eigenvalues ---    0.01807   0.01975   0.02107   0.02344   0.02400
     Eigenvalues ---    0.02482   0.02630   0.02756   0.02816   0.02988
     Eigenvalues ---    0.03140   0.03334   0.03597   0.03776   0.03911
     Eigenvalues ---    0.04062   0.04138   0.04305   0.04375   0.04402
     Eigenvalues ---    0.04512   0.04653   0.04714   0.04891   0.05099
     Eigenvalues ---    0.05188   0.05292   0.05381   0.05398   0.05421
     Eigenvalues ---    0.05469   0.05508   0.05530   0.05576   0.05607
     Eigenvalues ---    0.05667   0.05719   0.06123   0.07170   0.08406
     Eigenvalues ---    0.08609   0.08773   0.08869   0.09068   0.09342
     Eigenvalues ---    0.09484   0.09660   0.10083   0.11504   0.11811
     Eigenvalues ---    0.12308   0.12415   0.12478   0.12739   0.12973
     Eigenvalues ---    0.13087   0.13184   0.14621   0.14668   0.15260
     Eigenvalues ---    0.15368   0.15600   0.15882   0.15910   0.15950
     Eigenvalues ---    0.15989   0.15991   0.16002   0.16026   0.16039
     Eigenvalues ---    0.16063   0.16083   0.16099   0.16159   0.16186
     Eigenvalues ---    0.16396   0.16686   0.16805   0.17449   0.18401
     Eigenvalues ---    0.19074   0.20396   0.20695   0.21277   0.21981
     Eigenvalues ---    0.22603   0.22920   0.23137   0.23299   0.23913
     Eigenvalues ---    0.24339   0.24736   0.25246   0.25737   0.26365
     Eigenvalues ---    0.27437   0.28230   0.29078   0.29309   0.29596
     Eigenvalues ---    0.29845   0.30481   0.31103   0.32601   0.32851
     Eigenvalues ---    0.33483   0.34434   0.35518   0.36676   0.36719
     Eigenvalues ---    0.36978   0.37018   0.37051   0.37151   0.37191
     Eigenvalues ---    0.37200   0.37213   0.37218   0.37229   0.37235
     Eigenvalues ---    0.37243   0.37247   0.37251   0.37262   0.37268
     Eigenvalues ---    0.37274   0.37282   0.37330   0.37399   0.37467
     Eigenvalues ---    0.37523   0.37704   0.38117   0.38320   0.39777
     Eigenvalues ---    0.42490   0.43509   0.43967   0.46829   0.47392
     Eigenvalues ---    0.47706   0.47761   0.48718   0.49828   0.49997
     Eigenvalues ---    0.50864   0.56091   0.57872   0.59845   0.59994
     Eigenvalues ---    0.60773   0.63243   0.68529   1.372521000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   122  121  120  119  118
 RFO step:  Lambda=-3.92721282D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.33520   -0.18109   -0.25839    0.09171    0.01258
 Iteration  1 RMS(Cart)=  0.00026998 RMS(Int)=  0.00000005
 Iteration  2 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000002
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -8.41438   0.00000   0.00000   0.00000   0.00000  -8.41438
    Y1        1.14105   0.00000   0.00000   0.00000   0.00000   1.14105
    Z1        1.49734  -0.00001   0.00000   0.00000   0.00000   1.49734
    X7       -2.79383   0.00000   0.00000   0.00000   0.00000  -2.79383
    Y7        8.99117   0.00000   0.00000   0.00000   0.00000   8.99117
    Z7        3.25691   0.00000   0.00000   0.00000   0.00000   3.25691
   X14       10.67115  -0.00001   0.00000   0.00000   0.00000  10.67115
   Y14        1.10937   0.00000   0.00000   0.00000   0.00000   1.10937
   Z14        4.16560   0.00000   0.00000   0.00000   0.00000   4.16560
   X47       -5.76908   0.00001   0.00000   0.00000   0.00000  -5.76908
   Y47       -3.52324   0.00000   0.00000   0.00000   0.00000  -3.52324
   Z47        6.28752   0.00000   0.00000   0.00000   0.00000   6.28752
    R1        2.92135   0.00000  -0.00001   0.00001   0.00000   2.92135
    R2        2.07398   0.00000   0.00000   0.00000  -0.00001   2.07398
    R3        2.07457   0.00000   0.00000   0.00000   0.00000   2.07457
    R4        2.07191   0.00000   0.00000   0.00000   0.00000   2.07191
    R5        2.94380   0.00000   0.00000   0.00000   0.00000   2.94380
    R6        2.07567   0.00000   0.00000   0.00000   0.00000   2.07567
    R7        2.07641   0.00000   0.00000   0.00000   0.00000   2.07641
    R8        2.86861   0.00000   0.00000   0.00000   0.00000   2.86861
    R9        2.06953   0.00000   0.00000   0.00000   0.00000   2.06953
   R10        2.07106   0.00000   0.00000   0.00000   0.00000   2.07106
   R11        2.52484   0.00000   0.00000  -0.00001  -0.00001   2.52482
   R12        2.39552   0.00001   0.00000   0.00001   0.00001   2.39553
   R13        2.14334   0.00000  -0.00001   0.00004   0.00003   2.14337
   R14        6.86839   0.00000   0.00014  -0.00030  -0.00016   6.86823
   R15        2.92085   0.00000   0.00002   0.00000   0.00002   2.92088
   R16        2.07197   0.00000   0.00000   0.00000   0.00000   2.07197
   R17        2.07045   0.00000   0.00000  -0.00001  -0.00001   2.07044
   R18        2.07722   0.00000   0.00000   0.00000   0.00000   2.07723
   R19        2.83781   0.00000   0.00000   0.00001   0.00001   2.83782
   R20        2.06997   0.00000   0.00000   0.00000   0.00000   2.06996
   R21        2.07856   0.00000   0.00000   0.00000   0.00000   2.07855
   R22        2.61630   0.00000   0.00000   0.00000  -0.00001   2.61629
   R23        2.65339   0.00001   0.00002   0.00001   0.00003   2.65342
   R24        2.65504   0.00000   0.00001  -0.00001   0.00000   2.65504
   R25        2.03873   0.00000   0.00000   0.00000   0.00000   2.03872
   R26        2.58548  -0.00001   0.00000   0.00000   0.00000   2.58548
   R27        1.91234   0.00000   0.00000   0.00000   0.00000   1.91234
   R28        2.53641   0.00000   0.00000   0.00000   0.00000   2.53641
   R29        2.03609   0.00000   0.00000   0.00000   0.00000   2.03609
   R30        3.92105   0.00000   0.00002  -0.00001   0.00000   3.92106
   R31        2.93914   0.00000   0.00000   0.00000  -0.00001   2.93913
   R32        2.07370   0.00000   0.00000   0.00001   0.00001   2.07371
   R33        2.07218   0.00000   0.00000   0.00000   0.00001   2.07219
   R34        2.07106   0.00000   0.00000   0.00000  -0.00001   2.07105
   R35        2.84118   0.00000   0.00000   0.00000   0.00000   2.84118
   R36        2.07064   0.00000   0.00000   0.00000   0.00000   2.07064
   R37        2.07631   0.00000   0.00000   0.00000   0.00000   2.07631
   R38        2.61914   0.00000   0.00000   0.00000   0.00000   2.61914
   R39        2.65321   0.00000   0.00000   0.00000   0.00000   2.65321
   R40        2.65368   0.00000   0.00001   0.00000   0.00001   2.65369
   R41        2.03749   0.00000   0.00000   0.00000   0.00000   2.03749
   R42        2.58820   0.00000   0.00000   0.00000   0.00000   2.58821
   R43        1.91410   0.00000   0.00000   0.00000   0.00000   1.91410
   R44        2.53662   0.00000   0.00000   0.00000   0.00000   2.53662
   R45        2.03785   0.00000   0.00000   0.00000   0.00000   2.03785
   R46        3.92217   0.00000  -0.00003   0.00000  -0.00003   3.92214
   R47        1.83732   0.00000   0.00000   0.00000   0.00000   1.83733
   R48        2.45389   0.00000  -0.00001   0.00000  -0.00001   2.45388
   R49        3.65066   0.00000   0.00001   0.00001   0.00002   3.65068
   R50        2.06722   0.00000   0.00000  -0.00001  -0.00001   2.06722
   R51        2.07585   0.00000   0.00000   0.00000  -0.00001   2.07585
   R52        2.07291   0.00000   0.00000   0.00000   0.00000   2.07291
   R53        2.92182   0.00000   0.00000  -0.00001  -0.00001   2.92181
   R54        2.07420  -0.00001   0.00000  -0.00001  -0.00001   2.07419
   R55        2.07598   0.00000   0.00000   0.00000  -0.00001   2.07597
   R56        2.94771   0.00000   0.00001   0.00000   0.00001   2.94772
   R57        2.07277   0.00000   0.00000   0.00000   0.00000   2.07276
   R58        2.07047   0.00000   0.00000   0.00000   0.00000   2.07047
   R59        2.86564   0.00000   0.00000  -0.00003  -0.00003   2.86561
   R60        2.44152   0.00002   0.00002   0.00001   0.00003   2.44154
   R61        2.52820   0.00000   0.00000   0.00001   0.00000   2.52821
   R62        3.76199   0.00000  -0.00002   0.00003   0.00001   3.76200
   R63        1.96697   0.00000  -0.00001   0.00000  -0.00001   1.96696
   R64        1.91471   0.00000   0.00000   0.00000   0.00000   1.91471
    A1        1.94006   0.00000   0.00000   0.00000  -0.00001   1.94006
    A2        1.93080   0.00000  -0.00001   0.00000  -0.00001   1.93079
    A3        1.93388   0.00000   0.00001   0.00000   0.00001   1.93389
    A4        1.88618   0.00000   0.00000   0.00000   0.00000   1.88619
    A5        1.88402   0.00000   0.00000   0.00000   0.00000   1.88402
    A6        1.88702   0.00000   0.00000   0.00000   0.00000   1.88702
    A7        1.99476   0.00000   0.00001   0.00000   0.00001   1.99476
    A8        1.91124   0.00000   0.00000   0.00000   0.00000   1.91124
    A9        1.91474   0.00000   0.00000   0.00001   0.00001   1.91475
   A10        1.87393   0.00000  -0.00001  -0.00001  -0.00001   1.87392
   A11        1.90008   0.00000   0.00000   0.00000   0.00000   1.90007
   A12        1.86433   0.00000   0.00000   0.00001   0.00000   1.86434
   A13        1.95876   0.00000   0.00000   0.00002   0.00002   1.95878
   A14        1.91588   0.00000   0.00000   0.00000  -0.00001   1.91587
   A15        1.90296   0.00000   0.00000   0.00000  -0.00001   1.90295
   A16        1.88397   0.00000   0.00000   0.00000   0.00000   1.88397
   A17        1.89889   0.00000   0.00000  -0.00001  -0.00001   1.89889
   A18        1.90259   0.00000   0.00000   0.00000   0.00000   1.90259
   A19        2.02027   0.00001   0.00000   0.00003   0.00003   2.02030
   A20        2.12377   0.00000   0.00000  -0.00001  -0.00002   2.12375
   A21        2.13847   0.00000   0.00001  -0.00001  -0.00001   2.13846
   A22        2.01734   0.00000   0.00000  -0.00006  -0.00006   2.01728
   A23        1.47897   0.00000  -0.00003   0.00005   0.00002   1.47899
   A24        1.94287   0.00000  -0.00001   0.00000  -0.00001   1.94286
   A25        1.92400   0.00000   0.00000   0.00000   0.00000   1.92401
   A26        1.95692   0.00000   0.00000   0.00000   0.00000   1.95693
   A27        1.88428   0.00000   0.00001   0.00000   0.00001   1.88429
   A28        1.88908   0.00000   0.00000   0.00000   0.00000   1.88908
   A29        1.86344   0.00000   0.00001  -0.00001   0.00000   1.86343
   A30        1.96946   0.00000  -0.00001   0.00002   0.00001   1.96947
   A31        1.91766   0.00000   0.00000  -0.00001  -0.00001   1.91765
   A32        1.90954   0.00000  -0.00001   0.00000  -0.00001   1.90953
   A33        1.88748   0.00000   0.00001  -0.00001   0.00001   1.88749
   A34        1.92068   0.00000   0.00000  -0.00001  -0.00001   1.92067
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   D152      -3.13393   0.00000   0.00000   0.00002   0.00002  -3.13390
   D153       1.66957   0.00000  -0.00012  -0.00021  -0.00033   1.66924
   D154      -2.78978   0.00000  -0.00009  -0.00021  -0.00030  -2.79008
   D155      -0.43922   0.00001  -0.00009  -0.00014  -0.00023  -0.43946
         Item               Value     Threshold  Converged?
 Maximum Force            0.000017     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.001762     0.001800     YES
 RMS     Displacement     0.000270     0.001200     YES
 Predicted change in Energy=-8.727096D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -4.4527         -DE/DX =    0.0                 !
 ! Y1    R(1,-2)                 0.6038         -DE/DX =    0.0                 !
 ! Z1    R(1,-3)                 0.7924         -DE/DX =    0.0                 !
 ! X7    R(7,-1)                -1.4784         -DE/DX =    0.0                 !
 ! Y7    R(7,-2)                 4.7579         -DE/DX =    0.0                 !
 ! Z7    R(7,-3)                 1.7235         -DE/DX =    0.0                 !
 ! X14   R(14,-1)                5.6469         -DE/DX =    0.0                 !
 ! Y14   R(14,-2)                0.5871         -DE/DX =    0.0                 !
 ! Z14   R(14,-3)                2.2043         -DE/DX =    0.0                 !
 ! X47   R(47,-1)               -3.0529         -DE/DX =    0.0                 !
 ! Y47   R(47,-2)               -1.8644         -DE/DX =    0.0                 !
 ! Z47   R(47,-3)                3.3272         -DE/DX =    0.0                 !
 ! R1    R(1,2)                  1.5459         -DE/DX =    0.0                 !
 ! R2    R(1,21)                 1.0975         -DE/DX =    0.0                 !
 ! R3    R(1,22)                 1.0978         -DE/DX =    0.0                 !
 ! R4    R(1,23)                 1.0964         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5578         -DE/DX =    0.0                 !
 ! R6    R(2,24)                 1.0984         -DE/DX =    0.0                 !
 ! R7    R(2,25)                 1.0988         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.518          -DE/DX =    0.0                 !
 ! R9    R(3,26)                 1.0951         -DE/DX =    0.0                 !
 ! R10   R(3,27)                 1.096          -DE/DX =    0.0                 !
 ! R11   R(4,5)                  1.3361         -DE/DX =    0.0                 !
 ! R12   R(4,6)                  1.2677         -DE/DX =    0.0                 !
 ! R13   R(5,46)                 1.1342         -DE/DX =    0.0                 !
 ! R14   R(6,45)                 3.6346         -DE/DX =    0.0                 !
 ! R15   R(7,8)                  1.5456         -DE/DX =    0.0                 !
 ! R16   R(7,28)                 1.0964         -DE/DX =    0.0                 !
 ! R17   R(7,29)                 1.0956         -DE/DX =    0.0                 !
 ! R18   R(7,30)                 1.0992         -DE/DX =    0.0                 !
 ! R19   R(8,9)                  1.5017         -DE/DX =    0.0                 !
 ! R20   R(8,31)                 1.0954         -DE/DX =    0.0                 !
 ! R21   R(8,32)                 1.0999         -DE/DX =    0.0                 !
 ! R22   R(9,10)                 1.3845         -DE/DX =    0.0                 !
 ! R23   R(9,11)                 1.4041         -DE/DX =    0.0                 !
 ! R24   R(10,13)                1.405          -DE/DX =    0.0                 !
 ! R25   R(10,33)                1.0788         -DE/DX =    0.0                 !
 ! R26   R(11,12)                1.3682         -DE/DX =    0.0                 !
 ! R27   R(11,34)                1.012          -DE/DX =    0.0                 !
 ! R28   R(12,13)                1.3422         -DE/DX =    0.0                 !
 ! R29   R(12,35)                1.0775         -DE/DX =    0.0                 !
 ! R30   R(13,62)                2.0749         -DE/DX =    0.0                 !
 ! R31   R(14,15)                1.5553         -DE/DX =    0.0                 !
 ! R32   R(14,36)                1.0974         -DE/DX =    0.0                 !
 ! R33   R(14,37)                1.0965         -DE/DX =    0.0                 !
 ! R34   R(14,38)                1.096          -DE/DX =    0.0                 !
 ! R35   R(15,16)                1.5035         -DE/DX =    0.0                 !
 ! R36   R(15,39)                1.0957         -DE/DX =    0.0                 !
 ! R37   R(15,40)                1.0987         -DE/DX =    0.0                 !
 ! R38   R(16,17)                1.386          -DE/DX =    0.0                 !
 ! R39   R(16,18)                1.404          -DE/DX =    0.0                 !
 ! R40   R(17,20)                1.4043         -DE/DX =    0.0                 !
 ! R41   R(17,41)                1.0782         -DE/DX =    0.0                 !
 ! R42   R(18,19)                1.3696         -DE/DX =    0.0                 !
 ! R43   R(18,42)                1.0129         -DE/DX =    0.0                 !
 ! R44   R(19,20)                1.3423         -DE/DX =    0.0                 !
 ! R45   R(19,43)                1.0784         -DE/DX =    0.0                 !
 ! R46   R(20,62)                2.0755         -DE/DX =    0.0                 !
 ! R47   R(44,45)                0.9723         -DE/DX =    0.0                 !
 ! R48   R(44,46)                1.2985         -DE/DX =    0.0                 !
 ! R49   R(44,62)                1.9318         -DE/DX =    0.0                 !
 ! R50   R(47,48)                1.0939         -DE/DX =    0.0                 !
 ! R51   R(47,49)                1.0985         -DE/DX =    0.0                 !
 ! R52   R(47,50)                1.0969         -DE/DX =    0.0                 !
 ! R53   R(47,51)                1.5462         -DE/DX =    0.0                 !
 ! R54   R(51,52)                1.0976         -DE/DX =    0.0                 !
 ! R55   R(51,53)                1.0986         -DE/DX =    0.0                 !
 ! R56   R(51,54)                1.5599         -DE/DX =    0.0                 !
 ! R57   R(54,55)                1.0969         -DE/DX =    0.0                 !
 ! R58   R(54,56)                1.0956         -DE/DX =    0.0                 !
 ! R59   R(54,57)                1.5164         -DE/DX =    0.0                 !
 ! R60   R(57,58)                1.292          -DE/DX =    0.0                 !
 ! R61   R(57,59)                1.3379         -DE/DX =    0.0                 !
 ! R62   R(58,62)                1.9908         -DE/DX =    0.0                 !
 ! R63   R(59,60)                1.0409         -DE/DX =    0.0                 !
 ! R64   R(59,61)                1.0132         -DE/DX =    0.0                 !
 ! A1    A(2,1,21)             111.1573         -DE/DX =    0.0                 !
 ! A2    A(2,1,22)             110.6264         -DE/DX =    0.0                 !
 ! A3    A(2,1,23)             110.8033         -DE/DX =    0.0                 !
 ! A4    A(21,1,22)            108.0703         -DE/DX =    0.0                 !
 ! A5    A(21,1,23)            107.9464         -DE/DX =    0.0                 !
 ! A6    A(22,1,23)            108.1182         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              114.2911         -DE/DX =    0.0                 !
 ! A8    A(1,2,24)             109.5062         -DE/DX =    0.0                 !
 ! A9    A(1,2,25)             109.7065         -DE/DX =    0.0                 !
 ! A10   A(3,2,24)             107.3683         -DE/DX =    0.0                 !
 ! A11   A(3,2,25)             108.8663         -DE/DX =    0.0                 !
 ! A12   A(24,2,25)            106.8185         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              112.2287         -DE/DX =    0.0                 !
 ! A14   A(2,3,26)             109.7717         -DE/DX =    0.0                 !
 ! A15   A(2,3,27)             109.0316         -DE/DX =    0.0                 !
 ! A16   A(4,3,26)             107.9436         -DE/DX =    0.0                 !
 ! A17   A(4,3,27)             108.7986         -DE/DX =    0.0                 !
 ! A18   A(26,3,27)            109.0104         -DE/DX =    0.0                 !
 ! A19   A(3,4,5)              115.7531         -DE/DX =    0.0                 !
 ! A20   A(3,4,6)              121.6829         -DE/DX =    0.0                 !
 ! A21   A(5,4,6)              122.5253         -DE/DX =    0.0                 !
 ! A22   A(4,5,46)             115.5849         -DE/DX =    0.0                 !
 ! A23   A(4,6,45)              84.7385         -DE/DX =    0.0                 !
 ! A24   A(8,7,28)             111.3183         -DE/DX =    0.0                 !
 ! A25   A(8,7,29)             110.2374         -DE/DX =    0.0                 !
 ! A26   A(8,7,30)             112.1235         -DE/DX =    0.0                 !
 ! A27   A(28,7,29)            107.9615         -DE/DX =    0.0                 !
 ! A28   A(28,7,30)            108.2366         -DE/DX =    0.0                 !
 ! A29   A(29,7,30)            106.767          -DE/DX =    0.0                 !
 ! A30   A(7,8,9)              112.8418         -DE/DX =    0.0                 !
 ! A31   A(7,8,31)             109.8739         -DE/DX =    0.0                 !
 ! A32   A(7,8,32)             109.4084         -DE/DX =    0.0                 !
 ! A33   A(9,8,31)             108.1448         -DE/DX =    0.0                 !
 ! A34   A(9,8,32)             110.0469         -DE/DX =    0.0                 !
 ! A35   A(31,8,32)            106.3108         -DE/DX =    0.0                 !
 ! A36   A(8,9,10)             132.1886         -DE/DX =    0.0                 !
 ! A37   A(8,9,11)             122.7328         -DE/DX =    0.0                 !
 ! A38   A(10,9,11)            105.0784         -DE/DX =    0.0                 !
 ! A39   A(9,10,13)            109.3641         -DE/DX =    0.0                 !
 ! A40   A(9,10,33)            129.1229         -DE/DX =    0.0                 !
 ! A41   A(13,10,33)           121.4745         -DE/DX =    0.0                 !
 ! A42   A(9,11,12)            108.9153         -DE/DX =    0.0                 !
 ! A43   A(9,11,34)            125.2806         -DE/DX =    0.0                 !
 ! A44   A(12,11,34)           125.7744         -DE/DX =    0.0                 !
 ! A45   A(11,12,13)           109.6729         -DE/DX =    0.0                 !
 ! A46   A(11,12,35)           124.1859         -DE/DX =    0.0                 !
 ! A47   A(13,12,35)           126.141          -DE/DX =    0.0                 !
 ! A48   A(10,13,12)           106.9675         -DE/DX =    0.0                 !
 ! A49   A(10,13,62)           126.4381         -DE/DX =    0.0                 !
 ! A50   A(12,13,62)           125.9777         -DE/DX =    0.0                 !
 ! A51   A(15,14,36)           111.5824         -DE/DX =    0.0                 !
 ! A52   A(15,14,37)           110.821          -DE/DX =    0.0                 !
 ! A53   A(15,14,38)           110.1394         -DE/DX =    0.0                 !
 ! A54   A(36,14,37)           108.1189         -DE/DX =    0.0                 !
 ! A55   A(36,14,38)           107.8627         -DE/DX =    0.0                 !
 ! A56   A(37,14,38)           108.1968         -DE/DX =    0.0                 !
 ! A57   A(14,15,16)           112.5166         -DE/DX =    0.0                 !
 ! A58   A(14,15,39)           109.336          -DE/DX =    0.0                 !
 ! A59   A(14,15,40)           109.5642         -DE/DX =    0.0                 !
 ! A60   A(16,15,39)           108.59           -DE/DX =    0.0                 !
 ! A61   A(16,15,40)           110.245          -DE/DX =    0.0                 !
 ! A62   A(39,15,40)           106.3942         -DE/DX =    0.0                 !
 ! A63   A(15,16,17)           131.9523         -DE/DX =    0.0                 !
 ! A64   A(15,16,18)           123.1718         -DE/DX =    0.0                 !
 ! A65   A(17,16,18)           104.6919         -DE/DX =    0.0                 !
 ! A66   A(16,17,20)           109.7451         -DE/DX =    0.0                 !
 ! A67   A(16,17,41)           128.5801         -DE/DX =    0.0                 !
 ! A68   A(20,17,41)           121.6679         -DE/DX =    0.0                 !
 ! A69   A(16,18,19)           109.1291         -DE/DX =    0.0                 !
 ! A70   A(16,18,42)           125.4224         -DE/DX =    0.0                 !
 ! A71   A(19,18,42)           125.4423         -DE/DX =    0.0                 !
 ! A72   A(18,19,20)           109.6567         -DE/DX =    0.0                 !
 ! A73   A(18,19,43)           124.5455         -DE/DX =    0.0                 !
 ! A74   A(20,19,43)           125.7898         -DE/DX =    0.0                 !
 ! A75   A(17,20,19)           106.7693         -DE/DX =    0.0                 !
 ! A76   A(17,20,62)           125.8893         -DE/DX =    0.0                 !
 ! A77   A(19,20,62)           123.5654         -DE/DX =    0.0                 !
 ! A78   A(45,44,46)           114.8654         -DE/DX =    0.0                 !
 ! A79   A(45,44,62)           127.3534         -DE/DX =    0.0                 !
 ! A80   A(46,44,62)           112.746          -DE/DX =    0.0                 !
 ! A81   A(6,45,44)             59.6064         -DE/DX =    0.0                 !
 ! A82   A(5,46,44)            172.1234         -DE/DX =    0.0                 !
 ! A83   A(48,47,49)           107.9932         -DE/DX =    0.0                 !
 ! A84   A(48,47,50)           107.8194         -DE/DX =    0.0                 !
 ! A85   A(48,47,51)           111.8937         -DE/DX =    0.0                 !
 ! A86   A(49,47,50)           107.4095         -DE/DX =    0.0                 !
 ! A87   A(49,47,51)           111.2875         -DE/DX =    0.0                 !
 ! A88   A(50,47,51)           110.26           -DE/DX =    0.0                 !
 ! A89   A(47,51,52)           109.8652         -DE/DX =    0.0                 !
 ! A90   A(47,51,53)           109.6862         -DE/DX =    0.0                 !
 ! A91   A(47,51,54)           114.0539         -DE/DX =    0.0                 !
 ! A92   A(52,51,53)           106.915          -DE/DX =    0.0                 !
 ! A93   A(52,51,54)           107.5995         -DE/DX =    0.0                 !
 ! A94   A(53,51,54)           108.458          -DE/DX =    0.0                 !
 ! A95   A(51,54,55)           109.8402         -DE/DX =    0.0                 !
 ! A96   A(51,54,56)           109.5796         -DE/DX =    0.0                 !
 ! A97   A(51,54,57)           110.015          -DE/DX =    0.0                 !
 ! A98   A(55,54,56)           108.1937         -DE/DX =    0.0                 !
 ! A99   A(55,54,57)           110.3439         -DE/DX =    0.0                 !
 ! A100  A(56,54,57)           108.8342         -DE/DX =    0.0                 !
 ! A101  A(54,57,58)           118.7041         -DE/DX =    0.0                 !
 ! A102  A(54,57,59)           118.7809         -DE/DX =    0.0                 !
 ! A103  A(58,57,59)           122.394          -DE/DX =    0.0                 !
 ! A104  A(57,58,62)           146.3038         -DE/DX =    0.0                 !
 ! A105  A(57,59,60)           123.0766         -DE/DX =    0.0                 !
 ! A106  A(57,59,61)           119.176          -DE/DX =    0.0                 !
 ! A107  A(60,59,61)           116.3812         -DE/DX =    0.0                 !
 ! A108  A(13,62,20)            99.2555         -DE/DX =    0.0                 !
 ! A109  A(13,62,44)           107.2856         -DE/DX =    0.0                 !
 ! A110  A(13,62,58)           103.0934         -DE/DX =    0.0                 !
 ! A111  A(20,62,44)           113.115          -DE/DX =    0.0                 !
 ! A112  A(20,62,58)           108.2096         -DE/DX =    0.0                 !
 ! A113  A(44,62,58)           122.759          -DE/DX =    0.0                 !
 ! D1    D(21,1,2,3)           -55.1469         -DE/DX =    0.0                 !
 ! D2    D(21,1,2,24)           65.3393         -DE/DX =    0.0                 !
 ! D3    D(21,1,2,25)         -177.7284         -DE/DX =    0.0                 !
 ! D4    D(22,1,2,3)          -175.217          -DE/DX =    0.0                 !
 ! D5    D(22,1,2,24)          -54.7308         -DE/DX =    0.0                 !
 ! D6    D(22,1,2,25)           62.2015         -DE/DX =    0.0                 !
 ! D7    D(23,1,2,3)            64.885          -DE/DX =    0.0                 !
 ! D8    D(23,1,2,24)         -174.6288         -DE/DX =    0.0                 !
 ! D9    D(23,1,2,25)          -57.6965         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,4)            -58.913          -DE/DX =    0.0                 !
 ! D11   D(1,2,3,26)            61.1247         -DE/DX =    0.0                 !
 ! D12   D(1,2,3,27)          -179.5244         -DE/DX =    0.0                 !
 ! D13   D(24,2,3,4)           179.4182         -DE/DX =    0.0                 !
 ! D14   D(24,2,3,26)          -60.5441         -DE/DX =    0.0                 !
 ! D15   D(24,2,3,27)           58.8067         -DE/DX =    0.0                 !
 ! D16   D(25,2,3,4)            64.1246         -DE/DX =    0.0                 !
 ! D17   D(25,2,3,26)         -175.8377         -DE/DX =    0.0                 !
 ! D18   D(25,2,3,27)          -56.4868         -DE/DX =    0.0                 !
 ! D19   D(2,3,4,5)            -77.5459         -DE/DX =    0.0                 !
 ! D20   D(2,3,4,6)            100.2465         -DE/DX =    0.0                 !
 ! D21   D(26,3,4,5)           161.3592         -DE/DX =    0.0                 !
 ! D22   D(26,3,4,6)           -20.8485         -DE/DX =    0.0                 !
 ! D23   D(27,3,4,5)            43.2002         -DE/DX =    0.0                 !
 ! D24   D(27,3,4,6)          -139.0075         -DE/DX =    0.0                 !
 ! D25   D(3,4,5,46)           178.4352         -DE/DX =    0.0                 !
 ! D26   D(6,4,5,46)             0.6634         -DE/DX =    0.0                 !
 ! D27   D(3,4,6,45)           171.7476         -DE/DX =    0.0                 !
 ! D28   D(5,4,6,45)           -10.6107         -DE/DX =    0.0                 !
 ! D29   D(4,5,46,44)          -84.969          -DE/DX =    0.0                 !
 ! D30   D(4,6,45,44)           61.0473         -DE/DX =    0.0                 !
 ! D31   D(28,7,8,9)           -56.9289         -DE/DX =    0.0                 !
 ! D32   D(28,7,8,31)           63.8403         -DE/DX =    0.0                 !
 ! D33   D(28,7,8,32)         -179.8014         -DE/DX =    0.0                 !
 ! D34   D(29,7,8,9)          -176.7096         -DE/DX =    0.0                 !
 ! D35   D(29,7,8,31)          -55.9404         -DE/DX =    0.0                 !
 ! D36   D(29,7,8,32)           60.4178         -DE/DX =    0.0                 !
 ! D37   D(30,7,8,9)            64.4891         -DE/DX =    0.0                 !
 ! D38   D(30,7,8,31)         -174.7417         -DE/DX =    0.0                 !
 ! D39   D(30,7,8,32)          -58.3835         -DE/DX =    0.0                 !
 ! D40   D(7,8,9,10)           134.7006         -DE/DX =    0.0                 !
 ! D41   D(7,8,9,11)           -45.099          -DE/DX =    0.0                 !
 ! D42   D(31,8,9,10)           12.95           -DE/DX =    0.0                 !
 ! D43   D(31,8,9,11)         -166.8495         -DE/DX =    0.0                 !
 ! D44   D(32,8,9,10)         -102.7836         -DE/DX =    0.0                 !
 ! D45   D(32,8,9,11)           77.4169         -DE/DX =    0.0                 !
 ! D46   D(8,9,10,13)          179.8961         -DE/DX =    0.0                 !
 ! D47   D(8,9,10,33)           -2.3735         -DE/DX =    0.0                 !
 ! D48   D(11,9,10,13)          -0.2786         -DE/DX =    0.0                 !
 ! D49   D(11,9,10,33)         177.4518         -DE/DX =    0.0                 !
 ! D50   D(8,9,11,12)          179.8816         -DE/DX =    0.0                 !
 ! D51   D(8,9,11,34)            1.7727         -DE/DX =    0.0                 !
 ! D52   D(10,9,11,12)           0.0354         -DE/DX =    0.0                 !
 ! D53   D(10,9,11,34)        -178.0735         -DE/DX =    0.0                 !
 ! D54   D(9,10,13,12)           0.4245         -DE/DX =    0.0                 !
 ! D55   D(9,10,13,62)        -170.9632         -DE/DX =    0.0                 !
 ! D56   D(33,10,13,12)       -177.5111         -DE/DX =    0.0                 !
 ! D57   D(33,10,13,62)         11.1012         -DE/DX =    0.0                 !
 ! D58   D(9,11,12,13)           0.2324         -DE/DX =    0.0                 !
 ! D59   D(9,11,12,35)        -179.5779         -DE/DX =    0.0                 !
 ! D60   D(34,11,12,13)        178.3297         -DE/DX =    0.0                 !
 ! D61   D(34,11,12,35)         -1.4807         -DE/DX =    0.0                 !
 ! D62   D(11,12,13,10)         -0.3988         -DE/DX =    0.0                 !
 ! D63   D(11,12,13,62)        171.0397         -DE/DX =    0.0                 !
 ! D64   D(35,12,13,10)        179.4069         -DE/DX =    0.0                 !
 ! D65   D(35,12,13,62)         -9.1545         -DE/DX =    0.0                 !
 ! D66   D(10,13,62,20)        115.2642         -DE/DX =    0.0                 !
 ! D67   D(10,13,62,44)         -2.5938         -DE/DX =    0.0                 !
 ! D68   D(10,13,62,58)       -133.4532         -DE/DX =    0.0                 !
 ! D69   D(12,13,62,20)        -54.5412         -DE/DX =    0.0                 !
 ! D70   D(12,13,62,44)       -172.3992         -DE/DX =    0.0                 !
 ! D71   D(12,13,62,58)         56.7414         -DE/DX =    0.0                 !
 ! D72   D(36,14,15,16)        -60.5776         -DE/DX =    0.0                 !
 ! D73   D(36,14,15,39)        178.6788         -DE/DX =    0.0                 !
 ! D74   D(36,14,15,40)         62.4379         -DE/DX =    0.0                 !
 ! D75   D(37,14,15,16)         59.9686         -DE/DX =    0.0                 !
 ! D76   D(37,14,15,39)        -60.775          -DE/DX =    0.0                 !
 ! D77   D(37,14,15,40)       -177.0159         -DE/DX =    0.0                 !
 ! D78   D(38,14,15,16)        179.6594         -DE/DX =    0.0                 !
 ! D79   D(38,14,15,39)         58.9158         -DE/DX =    0.0                 !
 ! D80   D(38,14,15,40)        -57.3251         -DE/DX =    0.0                 !
 ! D81   D(14,15,16,17)        -95.4047         -DE/DX =    0.0                 !
 ! D82   D(14,15,16,18)         78.8689         -DE/DX =    0.0                 !
 ! D83   D(39,15,16,17)         25.7662         -DE/DX =    0.0                 !
 ! D84   D(39,15,16,18)       -159.9601         -DE/DX =    0.0                 !
 ! D85   D(40,15,16,17)        141.9619         -DE/DX =    0.0                 !
 ! D86   D(40,15,16,18)        -43.7644         -DE/DX =    0.0                 !
 ! D87   D(15,16,17,20)        174.196          -DE/DX =    0.0                 !
 ! D88   D(15,16,17,41)         -6.7672         -DE/DX =    0.0                 !
 ! D89   D(18,16,17,20)         -0.8509         -DE/DX =    0.0                 !
 ! D90   D(18,16,17,41)        178.1859         -DE/DX =    0.0                 !
 ! D91   D(15,16,18,19)       -175.1009         -DE/DX =    0.0                 !
 ! D92   D(15,16,18,42)          5.7597         -DE/DX =    0.0                 !
 ! D93   D(17,16,18,19)          0.4995         -DE/DX =    0.0                 !
 ! D94   D(17,16,18,42)       -178.6399         -DE/DX =    0.0                 !
 ! D95   D(16,17,20,19)          0.901          -DE/DX =    0.0                 !
 ! D96   D(16,17,20,62)       -157.6599         -DE/DX =    0.0                 !
 ! D97   D(41,17,20,19)       -178.2142         -DE/DX =    0.0                 !
 ! D98   D(41,17,20,62)         23.2248         -DE/DX =    0.0                 !
 ! D99   D(16,18,19,20)          0.0462         -DE/DX =    0.0                 !
 ! D100  D(16,18,19,43)        179.0662         -DE/DX =    0.0                 !
 ! D101  D(42,18,19,20)        179.1853         -DE/DX =    0.0                 !
 ! D102  D(42,18,19,43)         -1.7947         -DE/DX =    0.0                 !
 ! D103  D(18,19,20,17)         -0.5701         -DE/DX =    0.0                 !
 ! D104  D(18,19,20,62)        158.6135         -DE/DX =    0.0                 !
 ! D105  D(43,19,20,17)       -179.5749         -DE/DX =    0.0                 !
 ! D106  D(43,19,20,62)        -20.3914         -DE/DX =    0.0                 !
 ! D107  D(17,20,62,13)         67.9511         -DE/DX =    0.0                 !
 ! D108  D(17,20,62,44)       -178.6649         -DE/DX =    0.0                 !
 ! D109  D(17,20,62,58)        -39.2206         -DE/DX =    0.0                 !
 ! D110  D(19,20,62,13)        -87.2143         -DE/DX =    0.0                 !
 ! D111  D(19,20,62,44)         26.1697         -DE/DX =    0.0                 !
 ! D112  D(19,20,62,58)        165.614          -DE/DX =    0.0                 !
 ! D113  D(46,44,45,6)         -47.0864         -DE/DX =    0.0                 !
 ! D114  D(62,44,45,6)         105.7669         -DE/DX =    0.0                 !
 ! D115  D(45,44,46,5)         168.3876         -DE/DX =    0.0                 !
 ! D116  D(62,44,46,5)          11.5463         -DE/DX =    0.0                 !
 ! D117  D(45,44,62,13)        166.2062         -DE/DX =    0.0                 !
 ! D118  D(45,44,62,20)         57.7863         -DE/DX =    0.0                 !
 ! D119  D(45,44,62,58)        -74.9543         -DE/DX =    0.0                 !
 ! D120  D(46,44,62,13)        -40.4659         -DE/DX =    0.0                 !
 ! D121  D(46,44,62,20)       -148.8858         -DE/DX =    0.0                 !
 ! D122  D(46,44,62,58)         78.3736         -DE/DX =    0.0                 !
 ! D123  D(48,47,51,52)        175.7253         -DE/DX =    0.0                 !
 ! D124  D(48,47,51,53)         58.4778         -DE/DX =    0.0                 !
 ! D125  D(48,47,51,54)        -63.3884         -DE/DX =    0.0                 !
 ! D126  D(49,47,51,52)        -63.3524         -DE/DX =    0.0                 !
 ! D127  D(49,47,51,53)        179.4001         -DE/DX =    0.0                 !
 ! D128  D(49,47,51,54)         57.5338         -DE/DX =    0.0                 !
 ! D129  D(50,47,51,52)         55.7325         -DE/DX =    0.0                 !
 ! D130  D(50,47,51,53)        -61.515          -DE/DX =    0.0                 !
 ! D131  D(50,47,51,54)        176.6188         -DE/DX =    0.0                 !
 ! D132  D(47,51,54,55)        -65.3717         -DE/DX =    0.0                 !
 ! D133  D(47,51,54,56)        175.901          -DE/DX =    0.0                 !
 ! D134  D(47,51,54,57)         56.2819         -DE/DX =    0.0                 !
 ! D135  D(52,51,54,55)         56.7678         -DE/DX =    0.0                 !
 ! D136  D(52,51,54,56)        -61.9594         -DE/DX =    0.0                 !
 ! D137  D(52,51,54,57)        178.4215         -DE/DX =    0.0                 !
 ! D138  D(53,51,54,55)        172.0878         -DE/DX =    0.0                 !
 ! D139  D(53,51,54,56)         53.3605         -DE/DX =    0.0                 !
 ! D140  D(53,51,54,57)        -66.2586         -DE/DX =    0.0                 !
 ! D141  D(51,54,57,58)         71.0017         -DE/DX =    0.0                 !
 ! D142  D(51,54,57,59)       -105.096          -DE/DX =    0.0                 !
 ! D143  D(55,54,57,58)       -167.6453         -DE/DX =    0.0                 !
 ! D144  D(55,54,57,59)         16.257          -DE/DX =    0.0                 !
 ! D145  D(56,54,57,58)        -49.07           -DE/DX =    0.0                 !
 ! D146  D(56,54,57,59)        134.8323         -DE/DX =    0.0                 !
 ! D147  D(54,57,58,62)       -164.9666         -DE/DX =    0.0                 !
 ! D148  D(59,57,58,62)         10.9825         -DE/DX =    0.0                 !
 ! D149  D(54,57,59,60)        162.5477         -DE/DX =    0.0                 !
 ! D150  D(54,57,59,61)         -3.6147         -DE/DX =    0.0                 !
 ! D151  D(58,57,59,60)        -13.3985         -DE/DX =    0.0                 !
 ! D152  D(58,57,59,61)       -179.5609         -DE/DX =    0.0                 !
 ! D153  D(57,58,62,13)         95.6592         -DE/DX =    0.0                 !
 ! D154  D(57,58,62,20)       -159.8426         -DE/DX =    0.0                 !
 ! D155  D(57,58,62,44)        -25.1657         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C18H34N5O4Zn(1+)
 Framework group  C1[X(C18H34N5O4Zn)]
 Deg. of freedom   180
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.146655    0.755140    0.977908
      2          6           0       -4.496561    1.505292   -0.327727
      3          6           0       -4.628122    0.586737   -1.578991
      4          6           0       -3.352007   -0.185382   -1.861300
      5          8           0       -2.371734    0.507791   -2.447560
      6          8           0       -3.218496   -1.398721   -1.519342
      7          6           0       -1.297248    5.024072    1.769703
      8          6           0       -0.694777    4.559651    0.424202
      9          6           0       -0.232832    3.131085    0.454479
     10          6           0       -0.395112    2.082379   -0.434725
     11          7           0        0.513396    2.596806    1.517127
     12          6           0        0.777992    1.280222    1.255407
     13          7           0        0.243447    0.938350    0.072651
     14          6           0        6.037128    1.246394    1.191629
     15          6           0        5.965775   -0.194308    0.609970
     16          6           0        4.732130   -0.419982   -0.219287
     17          6           0        3.494887   -0.963139    0.089228
     18          7           0        4.603565    0.029546   -1.543168
     19          6           0        3.333807   -0.232302   -1.984760
     20          7           0        2.630919   -0.829926   -1.009760
     21          1           0       -4.869526   -0.045385    1.180715
     22          1           0       -4.152291    1.443694    1.832927
     23          1           0       -3.150484    0.301974    0.911633
     24          1           0       -5.453587    2.029966   -0.204057
     25          1           0       -3.736735    2.273097   -0.528917
     26          1           0       -5.433786   -0.138489   -1.423104
     27          1           0       -4.867710    1.204318   -2.452097
     28          1           0       -2.132844    4.383039    2.074717
     29          1           0       -1.672447    6.049806    1.683022
     30          1           0       -0.552383    5.026132    2.578068
     31          1           0       -1.440194    4.660321   -0.372087
     32          1           0        0.140857    5.220407    0.150427
     33          1           0       -0.940227    2.057143   -1.365384
     34          1           0        0.782523    3.099470    2.353178
     35          1           0        1.331158    0.631334    1.914085
     36          1           0        6.057491    2.002234    0.396341
     37          1           0        5.172300    1.450612    1.834114
     38          1           0        6.945788    1.366142    1.792559
     39          1           0        5.971076   -0.918296    1.432435
     40          1           0        6.866600   -0.395480    0.013930
     41          1           0        3.179832   -1.442696    1.002059
     42          1           0        5.337177    0.465090   -2.089133
     43          1           0        2.962047    0.023594   -2.964162
     44          8           0       -0.265434   -0.676230   -2.675739
     45          1           0       -0.140470   -1.255052   -3.446880
     46          1           0       -1.409932   -0.064326   -2.632069
     47          6           0       -2.328925   -1.743604    3.198125
     48          1           0       -2.395583   -1.164644    2.272361
     49          1           0       -3.199465   -2.412012    3.243763
     50          1           0       -2.408522   -1.043168    4.038557
     51          6           0       -1.005682   -2.538416    3.287049
     52          1           0       -0.939373   -3.044889    4.258572
     53          1           0       -0.154019   -1.847006    3.228251
     54          6           0       -0.839316   -3.622370    2.177752
     55          1           0       -1.598629   -4.403790    2.303962
     56          1           0        0.148598   -4.088102    2.264704
     57          6           0       -0.961255   -2.985253    0.807067
     58          8           0       -0.006826   -2.220101    0.391306
     59          7           0       -2.086267   -3.172280    0.107595
     60          1           0       -2.359221   -2.574654   -0.699722
     61          1           0       -2.806433   -3.778056    0.483116
     62         30           0        0.556784   -0.847634   -0.936023
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1720519      0.1089098      0.0929944

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.24045 -19.20989 -19.19883 -19.19631 -14.51868
 Alpha  occ. eigenvalues --  -14.51140 -14.47284 -14.46479 -14.45368 -10.42878
 Alpha  occ. eigenvalues --  -10.39808 -10.38924 -10.38294 -10.36199 -10.34974
 Alpha  occ. eigenvalues --  -10.33719 -10.32162 -10.31170 -10.30132 -10.29867
 Alpha  occ. eigenvalues --  -10.28704 -10.28363 -10.27726 -10.26318 -10.26205
 Alpha  occ. eigenvalues --  -10.26169 -10.24775  -1.15765  -1.15564  -1.15063
 Alpha  occ. eigenvalues --   -1.14982  -1.06517  -1.03946  -1.02112  -1.01586
 Alpha  occ. eigenvalues --   -1.00795  -0.91482  -0.90608  -0.89103  -0.86375
 Alpha  occ. eigenvalues --   -0.85114  -0.84447  -0.80583  -0.78041  -0.75995
 Alpha  occ. eigenvalues --   -0.75601  -0.74928  -0.73710  -0.72726  -0.72404
 Alpha  occ. eigenvalues --   -0.71598  -0.70176  -0.69710  -0.69350  -0.69116
 Alpha  occ. eigenvalues --   -0.68969  -0.68637  -0.68113  -0.66395  -0.65843
 Alpha  occ. eigenvalues --   -0.64564  -0.63647  -0.61318  -0.59042  -0.58285
 Alpha  occ. eigenvalues --   -0.57570  -0.57134  -0.56859  -0.56154  -0.55565
 Alpha  occ. eigenvalues --   -0.55175  -0.55061  -0.54599  -0.54482  -0.54181
 Alpha  occ. eigenvalues --   -0.53838  -0.53420  -0.53385  -0.52422  -0.51341
 Alpha  occ. eigenvalues --   -0.50199  -0.49765  -0.49520  -0.49297  -0.48570
 Alpha  occ. eigenvalues --   -0.47778  -0.47523  -0.46998  -0.46548  -0.46333
 Alpha  occ. eigenvalues --   -0.45942  -0.45445  -0.44606  -0.44435  -0.43786
 Alpha  occ. eigenvalues --   -0.43369  -0.43255  -0.42402  -0.41879  -0.41520
 Alpha  occ. eigenvalues --   -0.41233  -0.40910  -0.40067  -0.38796  -0.37969
 Alpha  occ. eigenvalues --   -0.36493  -0.36302  -0.36025  -0.34909  -0.33787
 Alpha virt. eigenvalues --   -0.12058  -0.11638  -0.11163  -0.08333  -0.07642
 Alpha virt. eigenvalues --   -0.07327  -0.06827  -0.05675  -0.04675  -0.04218
 Alpha virt. eigenvalues --   -0.02250  -0.01466   0.00877   0.00976   0.00993
 Alpha virt. eigenvalues --    0.01738   0.02420   0.03020   0.03453   0.04339
 Alpha virt. eigenvalues --    0.04542   0.04830   0.05427   0.05904   0.06028
 Alpha virt. eigenvalues --    0.06435   0.07052   0.07298   0.07716   0.07838
 Alpha virt. eigenvalues --    0.08223   0.08368   0.08745   0.09049   0.09430
 Alpha virt. eigenvalues --    0.09539   0.09886   0.10030   0.10441   0.11047
 Alpha virt. eigenvalues --    0.11264   0.11477   0.11712   0.12054   0.12303
 Alpha virt. eigenvalues --    0.12625   0.12666   0.12908   0.13123   0.13454
 Alpha virt. eigenvalues --    0.13769   0.14430   0.14755   0.14961   0.15325
 Alpha virt. eigenvalues --    0.15966   0.16301   0.16788   0.17156   0.17820
 Alpha virt. eigenvalues --    0.18167   0.18511   0.18712   0.19205   0.19324
 Alpha virt. eigenvalues --    0.19853   0.20401   0.20589   0.21127   0.21351
 Alpha virt. eigenvalues --    0.21816   0.22227   0.22312   0.23825   0.23906
 Alpha virt. eigenvalues --    0.24030   0.24540   0.24910   0.25094   0.25677
 Alpha virt. eigenvalues --    0.26078   0.27161   0.27331   0.27984   0.28116
 Alpha virt. eigenvalues --    0.28708   0.28976   0.29266   0.30230   0.30367
 Alpha virt. eigenvalues --    0.30930   0.31529   0.32238   0.33074   0.33275
 Alpha virt. eigenvalues --    0.34140   0.34436   0.34492   0.34976   0.35580
 Alpha virt. eigenvalues --    0.36525   0.37280   0.37708   0.37886   0.38445
 Alpha virt. eigenvalues --    0.38830   0.39291   0.39391   0.40247   0.41076
 Alpha virt. eigenvalues --    0.41306   0.41407   0.42079   0.42942   0.43180
 Alpha virt. eigenvalues --    0.43452   0.44549   0.46209   0.46729   0.47653
 Alpha virt. eigenvalues --    0.47923   0.48961   0.49384   0.50741   0.50929
 Alpha virt. eigenvalues --    0.51882   0.53614   0.53883   0.54919   0.57644
 Alpha virt. eigenvalues --    0.60595   0.61463   0.63507   0.65753   0.67095
 Alpha virt. eigenvalues --    0.69043   0.70203   0.70870   0.71929   0.73543
 Alpha virt. eigenvalues --    0.74324   0.74773   0.75311   0.77026   0.77194
 Alpha virt. eigenvalues --    0.78423   0.79300   0.81098   0.83208   0.83358
 Alpha virt. eigenvalues --    0.85084   0.86609   0.87951   0.88770   0.90908
 Alpha virt. eigenvalues --    0.91424   0.93415   0.93830   0.94695   0.96038
 Alpha virt. eigenvalues --    0.97735   0.98820   0.99208   1.00381   1.00580
 Alpha virt. eigenvalues --    1.00906   1.01790   1.02059   1.03030   1.03847
 Alpha virt. eigenvalues --    1.04083   1.04213   1.04749   1.05647   1.06033
 Alpha virt. eigenvalues --    1.06224   1.06635   1.06989   1.07059   1.07848
 Alpha virt. eigenvalues --    1.08757   1.09384   1.10549   1.10762   1.11960
 Alpha virt. eigenvalues --    1.13133   1.13750   1.14489   1.15092   1.16025
 Alpha virt. eigenvalues --    1.16966   1.18880   1.19298   1.21722   1.24867
 Alpha virt. eigenvalues --    1.27594   1.29941   1.34028   1.35727   1.37349
 Alpha virt. eigenvalues --    1.38960   1.40211   1.41713   1.43108   1.43819
 Alpha virt. eigenvalues --    1.46179   1.47854   1.52643   1.53219   1.56282
 Alpha virt. eigenvalues --    1.60822   1.66568   1.71446   1.77473   1.83076
 Alpha virt. eigenvalues --    1.86431   1.92322   2.01625   9.00725
          Condensed to atoms (all electrons):
 Mulliken charges:
               1
     1  C   -0.618773
     2  C   -0.334741
     3  C   -0.394334
     4  C    0.288247
     5  O   -0.487070
     6  O   -0.402403
     7  C   -0.622530
     8  C   -0.450254
     9  C    0.403538
    10  C   -0.374737
    11  N   -0.410297
    12  C   -0.092965
    13  N   -0.309205
    14  C   -0.605880
    15  C   -0.453178
    16  C    0.390021
    17  C   -0.351165
    18  N   -0.391087
    19  C   -0.087077
    20  N   -0.300420
    21  H    0.206139
    22  H    0.195980
    23  H    0.195726
    24  H    0.207273
    25  H    0.191235
    26  H    0.206435
    27  H    0.220333
    28  H    0.219141
    29  H    0.238090
    30  H    0.177785
    31  H    0.231723
    32  H    0.222943
    33  H    0.334855
    34  H    0.339331
    35  H    0.264688
    36  H    0.200283
    37  H    0.201588
    38  H    0.234097
    39  H    0.228932
    40  H    0.215366
    41  H    0.284431
    42  H    0.346114
    43  H    0.285623
    44  O   -0.906418
    45  H    0.388512
    46  H    0.454498
    47  C   -0.625730
    48  H    0.215808
    49  H    0.201356
    50  H    0.211764
    51  C   -0.326957
    52  H    0.216861
    53  H    0.189676
    54  C   -0.435215
    55  H    0.205476
    56  H    0.234062
    57  C    0.392878
    58  O   -0.496753
    59  N   -0.587983
    60  H    0.427748
    61  H    0.329712
    62  Zn   1.066904
 Sum of Mulliken charges =   1.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.020928
     2  C    0.063766
     3  C    0.032434
     4  C    0.288247
     5  O   -0.032572
     6  O   -0.402403
     7  C    0.012486
     8  C    0.004413
     9  C    0.403538
    10  C   -0.039882
    11  N   -0.070967
    12  C    0.171723
    13  N   -0.309205
    14  C    0.030088
    15  C   -0.008879
    16  C    0.390021
    17  C   -0.066734
    18  N   -0.044972
    19  C    0.198547
    20  N   -0.300420
    44  O   -0.517906
    47  C    0.003198
    51  C    0.079580
    54  C    0.004323
    57  C    0.392878
    58  O   -0.496753
    59  N    0.169477
    62  Zn   1.066904
 Electronic spatial extent (au):  <R**2>=          13258.8943
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              8.2582    Y=              2.0834    Z=              3.9282  Tot=              9.3792
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -98.8537   YY=           -128.6671   ZZ=           -145.8792
   XY=              8.3284   XZ=            -14.2202   YZ=              0.6213
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             25.6130   YY=             -4.2005   ZZ=            -21.4125
   XY=              8.3284   XZ=            -14.2202   YZ=              0.6213
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            277.6869  YYY=             -4.9075  ZZZ=            -55.4857  XYY=            -52.5189
  XXY=              8.6551  XXZ=            -54.0384  XZZ=             59.8179  YZZ=            -27.6691
  YYZ=             53.4639  XYZ=             14.4513
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -7180.7132 YYYY=          -4189.4919 ZZZZ=          -2595.9648 XXXY=            114.6889
 XXXZ=           -183.8162 YYYX=            106.5890 YYYZ=             37.6063 ZZZX=           -121.0549
 ZZZY=             97.2883 XXYY=          -2303.9403 XXZZ=          -1821.8354 YYZZ=          -1159.6679
 XXYZ=           -100.3231 YYXZ=            -52.1258 ZZXY=             60.5312
 N-N= 2.967261456232D+03 E-N=-9.132088212110D+03  KE= 1.388614197400D+03
 1\1\GINC-LONG-70A4001LUX\FOpt\RB3LYP\LANL2DZ\C18H34N5O4Zn1(1+)\LONG\17
 -Apr-2020\0\\# opt b3lyp/lanl2dz geom=connectivity\\Title Card Require
 d\\1,1\C,-4.4526995044,0.6038192818,0.7923560912\C,-4.6037909732,1.301
 3827864,-0.5789280403\C,-4.6394353227,0.3264360353,-1.7933916826\C,-3.
 3848674637,-0.5233070828,-1.8846703512\O,-2.3048188259,0.0874595981,-2
 .3802356955\O,-3.3614630997,-1.7222881952,-1.4737601401\C,-1.478429662
 5,4.7579209502,1.7234811325\C,-0.749485748,4.1936309958,0.4828157704\C
 ,-0.3760685695,2.7469694523,0.6339525712\C,-0.4920576579,1.6627434562,
 -0.2191606007\N,0.2087324636,2.2318217162,1.8019256208\C,0.4271160994,
 0.8915865649,1.6346487196\N,0.016594317,0.5158660844,0.41324287\C,5.64
 69275492,0.5870510458,2.2043387729\C,5.5627500744,-0.8766416212,1.6851
 503087\C,4.4241867775,-1.0824070197,0.7250398168\C,3.1304779409,-1.545
 0353402,0.9074192716\N,4.4776378785,-0.6968776236,-0.6239508467\C,3.25
 57078358,-0.9165800798,-1.2022860586\N,2.4104597321,-1.4257988236,-0.2
 922955149\H,-5.2386163469,-0.1471860345,0.9434859347\H,-4.5196084058,1
 .3356028215,1.6079612268\H,-3.4829555715,0.0977301591,0.8670523153\H,-
 5.5374058564,1.8798039879,-0.5952918107\H,-3.7832803735,2.0179606879,-
 0.722513943\H,-5.4976589057,-0.3477186147,-1.7021927956\H,-4.739448391
 5,0.9088253299,-2.7163986147\H,-2.3790610636,4.1770682465,1.955106369\
 H,-1.7820677564,5.7954596485,1.5453350126\H,-0.8347052077,4.7644322492
 ,2.614468733\H,-1.3893477544,4.290235829,-0.4009830241\H,0.1486349983,
 4.7957877869,0.2812681046\H,-0.9246940755,1.6165549749,-1.2063819122\H
 ,0.405923051,2.7632453512,2.6402488739\H,0.8614266781,0.250796233,2.38
 40929799\H,5.8033540451,1.298185902,1.3833586421\H,4.7256399021,0.8683
 554075,2.7282815142\H,6.4840756886,0.6917419057,2.9038688665\H,5.43038
 50252,-1.5558923208,2.5346991999\H,6.5144478156,-1.1543068427,1.211448
 2127\H,2.6837468594,-1.9594819428,1.7968917059\H,5.2937875114,-0.32839
 86113,-1.0973283485\H,3.016615715,-0.6937558078,-2.2299536737\O,-0.256
 8705644,-1.2124710206,-2.2992363941\H,-0.075275465,-1.8364906917,-3.02
 23760183\H,-1.3620172529,-0.5417078069,-2.421451933\C,-3.0528663823,-1
 .8644182778,3.3272130034\H,-2.9774338424,-1.332099397,2.3745200456\H,-
 3.9592456691,-2.4843803519,3.2986778405\H,-3.1907186342,-1.11778622,4.
 1189263476\C,-1.796441115,-2.7197468349,3.6107882103\H,-1.8734801507,-
 3.1773577389,4.6054862873\H,-0.9059271225,-2.0765727963,3.6229491926\C
 ,-1.5627500907,-3.8673670805,2.5804829815\H,-2.3747222033,-4.601476422
 1,2.6503978467\H,-0.6198941986,-4.3775443151,2.8067201677\C,-1.4865957
 886,-3.2975378934,1.1772513782\O,-0.448103894,-2.6047407204,0.84435963
 63\N,-2.5304963621,-3.46348629,0.3571144554\H,-2.6724449802,-2.8958556
 888,-0.5037388744\H,-3.3229612924,-4.0113535104,0.6708994208\Zn,0.3443
 68935,-1.3341155552,-0.4673666414\\Version=ES64L-G09RevD.01\State=1-A\
 HF=-1346.4872203\RMSD=2.776e-09\RMSF=3.931e-06\Dipole=3.0863679,0.7332
 124,1.8850412\Quadrupole=21.6408896,-3.624263,-18.0166266,4.4010822,-6
 .3294254,0.8783382\PG=C01 [X(C18H34N5O4Zn1)]\\@


 HE THAT RISETH LATE MUST TROT ALL DAY.

                  -- BENJAMIN FRANKLIN
 Job cpu time:       0 days 15 hours 14 minutes 46.3 seconds.
 File lengths (MBytes):  RWF=     69 Int=      0 D2E=      0 Chk=     11 Scr=      1
 Normal termination of Gaussian 09 at Fri Apr 17 23:41:31 2020.
